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(6R,7R)-7-Amino-8-oxo-3-(1-propenyl)-5-thia-1-azabicyclo[4.2. 0]oct-2-ene-2-carboxylic acid |
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ID: API-9313 CAS:120709-09-3 Supplier:APIchem SMILES:[C@H]1(C(=O)N2[C@@H]1SC[*](=C2C(=O)O)/C=C/C)N ChemMol.com FORMULA: C9H12N2O3S
MASS: 228.2682
EXACT MASS: 228.0568633
INTERATOMIC DISTANCES
C 1 C 2 C 3 N 4 C 5 Xx 6
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C 1 0.0000
C 2 0.7417 0.0000
C 3 0.7416 1.0489 0.0000
N 4 1.0457 0.7371 0.7417 0.0000
C 5 1.7695 1.4242 1.2815 0.7384 0.0000
Xx 6 2.1556 2.0211 1.4829 1.2840 0.7423 0.0000
C 7 2.0256 2.1545 1.2840 1.4828 1.2837 0.7417
S 8 1.4320 1.7744 0.7406 1.2853 1.4834 1.2876
C 9 2.3085 1.7682 1.9603 1.2829 0.7416 1.2821
O 10 2.3415 1.6525 2.2260 1.4842 1.2868 1.9635
O 11 3.0031 2.5017 2.5666 1.9593 1.2852 1.4820
C 12 2.8900 2.6894 2.2257 1.9627 1.2873 0.7429
C 13 3.3943 3.3083 2.6767 2.5713 1.9660 1.2872
C 14 4.1090 3.9686 3.4024 3.2360 2.5746 1.9662
O 15 1.3712 0.7425 1.7914 1.3670 1.9058 2.5982
H 16 0.7458 1.4875 1.0576 1.6638 2.3178 2.5208
H 17 1.0459 1.6584 0.7458 1.4875 1.9675 1.9734
N 18 0.7521 1.1884 1.4802 1.7391 2.4769 2.9056
C 7 S 8 C 9 O 10 O 11 C 12
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C 7 0.0000
S 8 0.7445 0.0000
C 9 1.9598 2.2250 0.0000
O 10 2.5705 2.6770 0.7449 0.0000
O 11 2.2238 2.6750 0.7392 1.2831 0.0000
C 12 1.2860 1.9666 1.4814 2.2264 1.2842 0.0000
C 13 1.4866 2.2311 2.2243 2.9692 1.9631 0.7428
C 14 2.2295 2.9740 2.6749 3.4021 2.2279 1.2872
O 15 2.8445 2.5138 1.9875 1.5770 2.7122 3.1901
H 16 2.1690 1.4419 2.9456 3.0612 3.5968 3.2605
H 17 1.4960 0.7515 2.6791 2.9717 3.2394 2.6871
N 18 2.7584 2.1154 2.9373 2.8270 3.6593 3.6369
C 13 C 14 O 15 H 16 H 17 N 18
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C 13 0.0000
C 14 0.7429 0.0000
O 15 3.8668 4.4761 0.0000
H 16 3.6421 4.3816 2.0778 0.0000
H 17 2.9826 3.7255 2.3735 0.7416 0.0000
N 18 4.1458 4.8610 1.4802 0.9009 1.5571 0.0000
ATOMIC CHARGES
C 1 0.0000000000
C 2 0.0000000000
C 3 0.0000000000
N 4 0.0000000000
C 5 0.0000000000
Xx 6 0.0000000000
C 7 0.0000000000
S 8 0.0000000000
C 9 0.0000000000
O 10 0.0000000000
O 11 0.0000000000
C 12 0.0000000000
C 13 0.0000000000
C 14 0.0000000000
O 15 0.0000000000
H 16 0.0000000000
H 17 0.0000000000
N 18 0.0000000000
BOND ANGLES
16 1 2 HC C3 C2 179.362
1 2 4 C3 C2 Nam 90.000
1 2 15 C3 C2 O2 134.995
18 1 2 N3 C3 C2 105.415
1 2 4 C3 C2 Nam 90.000
1 2 15 C3 C2 O2 134.995
6 5 9 C3 C2 Cac 119.544
5 9 10 C2 Cac O.co2 119.906
5 9 11 C2 Cac O.co2 120.432
15 2 4 O2 C2 Nam 135.005
2 4 5 C2 Nam C2 149.702
11 9 10 O.co2 Cac O.co2 119.663
4 3 1 Nam C3 C3 89.652
3 1 2 C3 C3 C2 90.000
3 1 16 C3 C3 HC 90.638
3 1 18 C3 C3 N3 164.585
8 3 1 S3 C3 C3 150.098
3 1 2 C3 C3 C2 90.000
3 1 16 C3 C3 HC 90.638
3 1 18 C3 C3 N3 164.585
17 3 1 HC C3 C3 89.362
3 1 2 C3 C3 C2 90.000
3 1 16 C3 C3 HC 90.638
3 1 18 C3 C3 N3 164.585
10 9 11 O.co2 Cac O.co2 119.663
1 3 4 C3 C3 Nam 89.652
3 4 5 C3 Nam C2 119.951
8 3 4 S3 C3 Nam 120.250
3 4 5 C3 Nam C2 119.951
17 3 4 HC C3 Nam 179.015
3 4 5 C3 Nam C2 119.951
7 6 12 C3 C3 C2 120.042
6 12 13 C3 C2 C2 120.091
1 3 8 C3 C3 S3 150.098
4 3 8 Nam C3 S3 120.250
17 3 8 HC C3 S3 60.735
4 2 15 Nam C2 O2 135.005
9 5 6 Cac C2 C3 119.544
5 6 12 C2 C3 C2 120.182
5 6 7 C2 C3 C3 119.776
2 1 16 C2 C3 HC 179.362
18 1 16 N3 C3 HC 73.948
12 6 7 C2 C3 C3 120.042
6 7 8 C3 C3 S3 120.075
1 3 17 C3 C3 HC 89.362
4 3 17 Nam C3 HC 179.015
8 3 17 S3 C3 HC 60.735
2 1 18 C2 C3 N3 105.415
16 1 18 HC C3 N3 73.948
TORSION ANGLES
3 1 2 4 0.026
3 1 2 15 179.974
16 1 2 4 179.974
16 1 2 15 0.026
18 1 2 4 179.974
18 1 2 15 0.026
4 5 9 10 0.026
4 5 9 11 179.974
6 5 9 10 179.974
6 5 9 11 0.026
1 2 4 3 0.026
1 2 4 5 179.974
15 2 4 3 179.974
15 2 4 5 0.026
4 3 1 2 0.026
4 3 1 16 179.974
4 3 1 18 179.974
8 3 1 2 179.974
8 3 1 16 0.026
8 3 1 18 0.026
17 3 1 2 179.974
17 3 1 16 0.026
17 3 1 18 0.026
1 3 4 2 0.026
1 3 4 5 179.974
8 3 4 2 179.974
8 3 4 5 0.026
17 3 4 2 0.026
17 3 4 5 179.974
5 6 12 13 179.974
7 6 12 13 0.026
6 12 13 14 179.974
1 3 8 7 179.974
4 3 8 7 0.026
17 3 8 7 179.974
2 4 5 9 0.026
2 4 5 6 179.974
3 4 5 9 179.974
3 4 5 6 0.026
9 5 6 12 0.026
9 5 6 7 179.974
4 5 6 12 179.974
4 5 6 7 0.026
12 6 7 8 179.974
5 6 7 8 0.026
6 7 8 3 0.026
CHIRAL ATOMS
C 1 is chiral: counterclockwise
C 3 is chiral: counterclockwise
N 4 is chiral: counterclockwise
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