APV
Summary
| Name: | 6-(5-AMINO-5-CARBOXY-PENTANOYLAMINO)-3-HYDROXYMETHYL-7-OXO-4-THIA-1-AZA-BICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID |
| Synonyms: | ALPHA-HYDROXYMETHYL-BETA-DEMETHYL-ISOPENICILLIN N |
| Formula: | C13 H19 N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 361.371 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,3S,5R,6R)-6-{[(5S)-5-amino-5-carboxypentanoyl]amino}-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (2S,3S,5R,6R)-6-[[(5S)-5-amino-6-hydroxy-6-oxo-hexanoyl]amino]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2N1C(C(=O)O)C(SC1C2NC(=O)CCCC(C(=O)O)N)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CCCC(=O)N[C@H]1[C@H]2S[C@H](CO)[C@@H](N2C1=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](CCCC(=O)N[CH]1[CH]2S[CH](CO)[CH](N2C1=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(C[C@@H](C(=O)O)N)CC(=O)N[C@H]1[C@@H]2N(C1=O)[C@H]([C@H](S2)CO)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(CC(C(=O)O)N)CC(=O)NC1C2N(C1=O)C(C(S2)CO)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H19N3O7S/c14-5(12(20)21)2-1-3-7(18)15-8-10(19)16-9(13(22)23)6(4-17)24-11(8)16/h5-6,8-9,11,17H,1-4,14H2,(H,15,18)(H,20,21)(H,22,23)/t5-,6+,8+,9+,11+/m0/s1 |
| InChIKey | InChI | 1.03 | ONQGMOJLKCORAC-DANLAGSESA-N |
