A1B93
Summary
| Name: | (2S,3R,4R)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid |
| Synonyms: | Ertapenem, bound form, post-isomerized, delta-1(R) isomer |
| Formula: | C22 H27 N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 477.531 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S,3R,4R)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S},3~{R},4~{R})-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)c1cc(ccc1)NC(=O)C1CC(SC2C(C)C(N=C2C(=O)O)C(C=O)C(C)O)CN1 |
| InChI | InChI | 1.06 | InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,19,23,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-,19-/m1/s1 |
| InChIKey | InChI | 1.06 | RALHTEQYPKBGFO-RNGRAGBPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O |
