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Desmethyl Imatinib (Desmethyl Gleevec) |
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ID: B187323 CAS:404844-02-6 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(nc(c2cnccc2)ccn1)Nc1cc(NC(=O)c2ccc(CN3CCNCC3)cc2)ccc1C FORMULA: C28H29N7O
MASS: 479.5762
EXACT MASS: 479.2433586
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 N 5 N 6
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C 1 0.0000
N 2 0.8203 0.0000
C 3 4.2875 5.0105 0.0000
C 4 1.4333 2.1793 2.8542 0.0000
N 5 0.8284 1.4251 3.5914 0.8233 0.0000
N 6 3.5931 4.2751 0.8269 2.1754 2.8500 0.0000
C 7 1.4168 0.8212 5.7043 2.8500 2.1738 5.0025
C 8 2.1843 2.8500 2.1826 0.8233 1.4250 1.4250
N 9 0.8250 1.4311 4.3638 1.6517 1.4285 3.7751
N 10 7.9545 8.6010 3.7819 6.5431 7.1850 4.3677
C 11 5.0160 5.7042 0.8233 3.5895 4.2792 1.4292
C 12 2.8583 3.5888 1.4292 1.4250 2.1785 0.8233
C 13 2.1810 1.4334 6.4404 3.5975 2.8584 5.7084
C 14 1.6559 2.4762 2.9687 0.8250 1.4280 2.4657
O 15 4.3669 5.1458 0.8167 2.9710 3.7753 1.4229
N 16 9.3095 10.0042 5.0312 7.8782 8.5792 5.7292
N 17 3.2902 2.4699 7.3224 4.5869 3.7754 6.5348
C 18 7.3310 7.9437 3.3004 5.9437 6.5415 3.7831
C 19 5.1458 5.7576 1.4331 3.7713 4.3539 1.6508
C 20 5.7083 6.4271 1.4208 4.2750 5.0052 2.1769
C 21 2.4833 3.3036 2.4735 1.4352 2.1865 2.1802
C 22 1.6461 1.4342 5.7730 2.9756 2.4745 5.1459
C 23 1.4208 1.6500 5.1459 2.4708 2.1762 4.5827
C 24 6.5407 7.1744 2.4699 5.1408 5.7624 2.9710
C 25 2.9761 3.7754 1.6461 1.6466 2.4699 1.4208
C 26 6.4372 7.1292 2.1761 5.0077 5.7042 2.8542
C 27 5.9426 6.5310 2.1802 4.5833 5.1408 2.4735
C 28 2.4762 1.6559 6.5479 3.7847 2.9797 5.7712
C 29 8.7298 9.3572 4.5976 7.3286 7.9489 5.1559
C 30 7.8814 8.5750 3.6079 6.4507 7.1500 4.3000
C 31 8.5875 9.3012 4.3000 7.1542 7.8773 5.0326
C 32 9.3712 10.0260 5.1569 7.9537 8.6080 5.7795
C 33 2.8418 2.1746 7.1293 4.2751 3.5835 6.4237
C 34 3.7676 2.9682 7.9427 5.1428 4.3571 7.1755
C 35 1.4388 2.1906 3.7831 1.4393 1.6583 3.3004
C 36 3.5805 2.8500 7.8544 5.0067 4.2751 7.1251
C 7 C 8 N 9 N 10 C 11 C 12
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C 7 0.0000
C 8 3.5844 0.0000
N 9 1.6457 2.4750 0.0000
N 10 9.3550 5.7718 8.1234 0.0000
C 11 6.4284 2.8542 5.1479 2.9773 0.0000
C 12 4.2751 0.8275 2.9715 5.1529 2.1811 0.0000
C 13 0.8346 4.2834 2.4804 10.0278 7.1376 5.0157
C 14 2.9717 1.4280 1.4333 6.7479 3.7726 1.6424
O 15 5.7660 2.4735 4.2875 4.1237 1.4208 1.6461
N 16 10.7245 7.1542 9.3831 1.6549 4.3001 6.4563
N 17 2.1770 5.1418 3.7739 10.7084 7.9420 5.9398
C 18 8.7153 5.1489 7.5582 0.8192 2.4771 4.5940
C 19 6.5277 2.9670 5.4032 2.8625 0.8333 2.4741
C 20 7.1250 3.5873 5.7658 2.4849 0.8197 2.8500
C 21 3.7796 1.6583 2.1875 6.2289 3.2968 1.4280
C 22 0.8293 3.7791 1.4292 9.5111 6.5433 4.3623
C 23 1.4275 3.2941 0.8192 8.9175 5.9403 3.7724
C 24 7.9349 4.3564 6.7441 1.4333 1.6466 3.7753
C 25 4.3571 1.4280 2.8583 5.4087 2.4694 0.8167
C 26 7.8511 4.2792 6.5400 1.6600 1.4250 3.5900
C 27 7.3121 3.7726 6.2207 2.1835 1.4280 3.2968
C 28 1.4321 4.3652 2.9790 9.9958 7.1879 5.1529
C 29 10.1222 6.5455 8.9233 0.8296 3.7860 5.9518
C 30 9.2959 5.7250 7.9668 0.8251 2.8708 5.0301
C 31 10.0042 6.4546 8.6270 1.4327 3.6097 5.7292
C 32 10.7755 7.1911 9.5165 1.4293 4.3709 6.5520
C 33 1.4250 5.0025 2.9649 10.7685 7.8509 5.7001
C 34 2.4699 5.7618 4.1156 11.4125 8.5963 6.5356
C 35 2.4754 2.1919 0.8296 7.5650 4.5940 2.4771
C 36 2.1785 5.7001 3.7704 11.4405 8.5543 6.4280
C 13 C 14 O 15 N 16 N 17 C 18
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C 13 0.0000
C 14 3.7874 0.0000
O 15 6.5479 2.8542 0.0000
N 16 11.4375 7.9654 5.1660 0.0000
N 17 1.4130 4.9460 7.5507 12.2046 0.0000
C 18 9.3611 6.2223 3.7755 2.4741 9.9875 0.0000
C 19 7.1780 4.1165 2.1807 4.3802 7.8490 2.1877
C 20 7.8585 4.3523 1.6388 3.6177 8.7117 2.1884
C 21 4.6022 0.8275 2.1826 7.3467 5.7735 5.7739
C 22 1.4367 2.8625 5.7167 10.8003 2.8497 8.9193
C 23 2.1896 2.1828 5.0160 10.1475 3.5876 8.3649
C 24 8.5990 5.3979 2.9646 2.9854 9.2768 0.8305
C 25 5.1529 1.4250 1.4292 6.5619 6.2191 4.9464
C 26 8.5626 5.1398 2.4636 2.8751 9.3523 1.4357
C 27 7.9418 4.9392 2.8487 3.7882 8.5542 1.4333
C 28 0.8167 4.1320 6.7531 11.4675 0.8140 9.2914
C 29 10.7781 7.5585 4.9532 1.4364 11.4125 1.4252
C 30 10.0083 6.5554 3.7910 1.4293 10.7852 1.4271
C 31 10.7337 7.2021 4.3792 0.8275 11.5489 2.1817
C 32 11.4542 8.1247 5.4151 0.8293 12.1361 2.1765
C 33 0.8161 4.3587 7.1797 12.1483 1.6375 10.1175
C 34 1.6352 5.4035 8.1127 12.8809 0.8212 10.7070
C 35 3.3100 0.8346 3.5997 8.7485 4.5924 7.0516
C 36 1.4167 5.1448 7.9427 12.8542 1.4171 10.7675
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 1.4352 0.0000
C 21 3.7801 3.7713 0.0000
C 22 6.7441 7.1827 3.6012 0.0000
C 23 6.2168 6.5351 2.8584 0.8269 0.0000
C 24 1.4292 1.4301 4.9434 8.1152 7.5476 0.0000
C 25 2.9703 2.9647 0.8275 4.2875 3.5931 4.1160
C 26 1.6565 0.8248 4.5848 7.9472 7.3201 0.8292
C 27 0.8228 1.6500 4.5890 7.5516 7.0355 0.8233
C 28 7.1333 7.9467 4.9595 2.1847 2.8596 8.5625
C 29 3.6002 3.3144 7.0526 10.3017 9.7220 2.1891
C 30 2.9910 2.2031 5.9603 9.3803 8.7381 1.6605
C 31 3.7975 2.8792 6.5619 10.0499 9.3809 2.4854
C 32 4.2917 3.7953 7.5666 10.9142 10.3027 2.8626
C 33 7.9307 8.5501 5.1469 1.6421 2.4690 9.3446
C 34 8.5500 9.3481 6.2241 2.9643 3.7712 9.9792
C 35 4.9511 5.1468 1.4333 2.1851 1.4252 6.2256
C 36 8.5873 9.2732 5.9434 2.4654 3.2923 10.0106
C 25 C 26 C 27 C 28 C 29 C 30
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C 25 0.0000
C 26 3.7712 0.0000
C 27 3.7724 1.4316 0.0000
C 28 5.4112 8.6050 7.8596 0.0000
C 29 6.2306 2.4897 2.8584 10.7161 0.0000
C 30 5.1630 1.4459 2.4838 10.0436 1.4327 0.0000
C 31 5.7889 2.1984 3.3086 10.7976 1.6584 0.8248
C 32 6.7570 2.9872 3.5959 11.4250 0.8248 1.6479
C 33 5.7630 9.2743 8.7056 1.4166 11.5294 10.7195
C 34 6.7412 10.0157 9.2748 1.4167 12.1319 11.4560
C 35 2.1867 5.9449 5.7739 3.7911 8.3792 7.3479
C 36 6.5356 9.9793 9.3446 1.6352 12.1867 11.4250
C 31 C 32 C 33 C 34 C 35 C 36
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C 31 0.0000
C 32 1.4327 0.0000
C 33 11.4292 12.1913 0.0000
C 34 12.2059 12.8417 1.4208 0.0000
C 35 7.9736 8.9320 3.7746 4.9452 0.0000
C 36 12.1494 12.8676 0.8233 0.8167 4.5867 0.0000
ATOMIC CHARGES
C 1 0.2408415514
N 2 -0.2120886428
C 3 0.2689752688
C 4 0.0708855855
N 5 -0.1779308386
N 6 -0.1754029345
C 7 0.0872671876
C 8 0.0328816669
N 9 -0.2106062194
N 10 -0.2664407287
C 11 0.0553640766
C 12 0.0749540682
C 13 0.0369633655
C 14 -0.0064175233
O 15 -0.2680085170
N 16 -0.2151149210
N 17 -0.2422687050
C 18 0.0992160042
C 19 0.0042970483
C 20 0.0042970483
C 21 -0.0016375581
C 22 0.0399636154
C 23 0.1034407270
C 24 -0.0061370562
C 25 0.0163695095
C 26 -0.0027706104
C 27 -0.0027706104
C 28 0.1003362766
C 29 0.0914052632
C 30 0.0914052632
C 31 0.1060406756
C 32 0.1060406756
C 33 0.0046438539
C 34 0.0988851315
C 35 0.0323916504
C 36 0.0207293520
BOND ANGLES
32 16 31 C3 N3 C3 119.702
16 31 30 N3 C3 C3 119.764
34 17 28 Car Nar Car 120.080
17 28 13 Nar Car Car 120.105
7 22 23 Car Car Car 119.059
22 23 9 Car Car Nar 120.511
27 24 26 Car Car Car 120.069
24 26 20 Car Car Car 119.670
12 25 21 Car Car Car 120.566
25 21 14 Car Car Car 118.868
23 22 7 Car Car Car 119.059
22 7 2 Car Car Nar 120.679
21 25 12 Car Car Car 120.566
25 12 8 Car Car Car 120.566
28 17 34 Car Nar Car 120.080
17 34 36 Nar Car Car 119.815
26 24 27 Car Car Car 120.069
24 27 19 Car Car Car 120.510
31 16 32 C3 N3 C3 119.702
16 32 29 N3 C3 C3 120.534
TORSION ANGLES
7 2 1 5 179.974
7 2 1 9 0.026
11 3 6 12 179.974
15 3 6 12 0.026
8 4 5 1 179.974
14 4 5 1 0.026
4 5 1 2 179.974
4 5 1 9 0.026
3 6 12 8 179.974
3 6 12 25 0.026
13 7 2 1 179.974
22 7 2 1 0.026
12 8 4 5 179.974
12 8 4 14 0.026
23 9 1 2 0.026
23 9 1 5 179.974
29 10 18 24 179.974
30 10 18 24 0.026
19 11 3 6 0.026
19 11 3 15 179.974
20 11 3 6 179.974
20 11 3 15 0.026
6 12 8 4 179.974
25 12 8 4 0.026
28 13 7 2 0.026
28 13 7 22 179.974
33 13 7 2 179.974
33 13 7 22 0.026
21 14 4 5 179.974
21 14 4 8 0.026
35 14 4 5 0.026
35 14 4 8 179.974
32 16 31 30 0.026
34 17 28 13 0.026
10 18 24 26 0.026
10 18 24 27 179.974
27 19 11 3 179.974
27 19 11 20 0.026
26 20 11 3 179.974
26 20 11 19 0.026
25 21 14 4 0.026
25 21 14 35 179.974
7 22 23 9 0.026
22 23 9 1 0.026
18 24 26 20 179.974
27 24 26 20 0.026
12 25 21 14 0.026
24 26 20 11 0.026
24 27 19 11 0.026
17 28 13 7 179.974
17 28 13 33 0.026
32 29 10 18 179.974
32 29 10 30 0.026
31 30 10 18 179.974
31 30 10 29 0.026
16 31 30 10 0.026
16 32 29 10 0.026
36 33 13 7 179.974
36 33 13 28 0.026
17 34 36 33 0.026
34 36 33 13 0.026
23 22 7 2 0.026
23 22 7 13 179.974
21 25 12 6 179.974
21 25 12 8 0.026
28 17 34 36 0.026
18 24 27 19 179.974
26 24 27 19 0.026
31 16 32 29 0.026
CHIRAL ATOMS
N 10 is chiral: counterclockwise
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