3CY
Summary
| Name: | (3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-OXO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CARBONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID |
| Formula: | C31 H34 N4 O9 S |
| Formal charge: | 0 |
| Formula weight: | 638.688 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S)-3-[({(2S,5S)-5-[(N-acetyl-L-alpha-aspartyl)amino]-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-2-yl}carbonyl)amino]-5-(benzylsulfanyl)-4-oxopentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC(C(=O)CSCc1ccccc1)NC(=O)C4N3c2c(cccc2CCC(C3=O)NC(=O)C(NC(=O)C)CC(=O)O)C4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(C1=O)c23)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc4ccccc4 |
| SMILES | CACTVS | 3.341 | CC(=O)N[CH](CC(O)=O)C(=O)N[CH]1CCc2cccc3C[CH](N(C1=O)c23)C(=O)N[CH](CC(O)=O)C(=O)CSCc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@@H](C3)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc4ccccc4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)NC(CC(=O)O)C(=O)NC1CCc2cccc3c2N(C1=O)C(C3)C(=O)NC(CC(=O)O)C(=O)CSCc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C31H34N4O9S/c1-17(36)32-23(14-27(40)41)29(42)33-21-11-10-19-8-5-9-20-12-24(35(28(19)20)31(21)44)30(43)34-22(13-26(38)39)25(37)16-45-15-18-6-3-2-4-7-18/h2-9,21-24H,10-16H2,1H3,(H,32,36)(H,33,42)(H,34,43)(H,38,39)(H,40,41)/t21-,22-,23-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | PEECWFLPGAWBQR-ZJZGAYNASA-N |
