1JP
Summary
| Name: | D-gamma-glutamyl-(Z)-N-(carboxymethylidene)-S-[(2R)-2-hydroxy-4-phenylbutyl]-L-cysteinamide |
| Formula: | C20 H27 N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 453.509 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | D-gamma-glutamyl-(Z)-N-(carboxymethylidene)-S-[(2R)-2-hydroxy-4-phenylbutyl]-L-cysteinamide |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-azanyl-5-oxidanylidene-5-[[(2R)-1-oxidanylidene-1-[(Z)-(2-oxidanyl-2-oxidanylidene-ethylidene)amino]-3-[(2R)-2-oxidanyl-4-phenyl-butyl]sulfanyl-propan-2-yl]amino]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCC(=O)NC(C(=O)/N=C\C(=O)O)CSCC(O)CCc1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C20H27N3O7S/c21-15(20(29)30)8-9-17(25)23-16(19(28)22-10-18(26)27)12-31-11-14(24)7-6-13-4-2-1-3-5-13/h1-5,10,14-16,24H,6-9,11-12,21H2,(H,23,25)(H,26,27)(H,29,30)/b22-10-/t14-,15-,16+/m1/s1 |
| InChIKey | InChI | 1.03 | KDFNCYWVNRYFMM-KDRACAPMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@H](CCC(=O)N[C@@H](CSC[C@H](O)CCc1ccccc1)C(=O)N=CC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | N[CH](CCC(=O)N[CH](CSC[CH](O)CCc1ccccc1)C(=O)N=CC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC[C@H](CSC[C@@H](C(=O)/N=C\C(=O)O)NC(=O)CC[C@H](C(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CCC(CSCC(C(=O)N=CC(=O)O)NC(=O)CCC(C(=O)O)N)O |
