LHT
Summary
| Name: | hydrolysed ertapenem |
| Formula: | C22 H27 N3 O8 S |
| Formal charge: | 0 |
| Formula weight: | 493.53 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H27N3O8S/c1-9-16(15(10(2)26)21(30)31)25-17(22(32)33)18(9)34-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)20(28)29/h3-6,9-10,13-16,23,25-26H,7-8H2,1-2H3,(H,24,27)(H,28,29)(H,30,31)(H,32,33)/t9-,10-,13+,14+,15-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | LMDXYCKWMWUYCV-ANEDZVCMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)[C@@H]([C@@H](C)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(NC(=C1SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)C(C(C)O)C(=O)O |
