A1C3I
Summary
| Name: | (2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S)-2,3-dihydroazet-3-yl]sulfanyl}-2-methyl-2H-pyrrole-5-carboxylic acid |
| Formula: | C13 H16 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 312.342 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3R)-2,3-dihydroazet-3-yl]sulfanyl}-2-methyl-2H-pyrrole-5-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | (5~{S})-5-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-[[(3~{R})-2,3-dihydroazet-3-yl]sulfanyl]-5-methyl-pyrrole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC1(C=C(SC2C=NC2)C(=N1)C(=O)O)C(C(O)C)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C13H16N2O5S/c1-6(16)9(11(17)18)13(2)3-8(10(15-13)12(19)20)21-7-4-14-5-7/h3-4,6-7,9,16H,5H2,1-2H3,(H,17,18)(H,19,20)/t6-,7+,9+,13-/m1/s1 |
| InChIKey | InChI | 1.06 | BNQPVMFRHIJZIS-IOALNURASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@@H](C(O)=O)[C@@]1(C)C=C(S[C@@H]2CN=C2)C(=N1)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](C(O)=O)[C]1(C)C=C(S[CH]2CN=C2)C(=N1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H]([C@@H](C(=O)O)[C@]1(C=C(C(=N1)C(=O)O)S[C@@H]2CN=C2)C)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C(C(=O)O)C1(C=C(C(=N1)C(=O)O)SC2CN=C2)C)O |
