SL1
Summary
| Name: | N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-2-{(3R)-3-[(BENZYLSULFONYL)AMINO]-2-OXO-5-PHENYL-2,3-DIHYDRO-1H-1,4-BENZODIAZEPIN-1-YL}ACETAMIDE |
| Formula: | C30 H33 N7 O5 S |
| Formal charge: | 0 |
| Formula weight: | 603.692 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-{(3R)-3-[(benzylsulfonyl)amino]-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-1-yl}-N-[(1S)-4-carbamimidamido-1-formylbutyl]acetamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S)-5-carbamimidamido-1-oxo-pentan-2-yl]-2-[(3R)-2-oxo-5-phenyl-3-(phenylmethylsulfonylamino)-3H-1,4-benzodiazepin-1-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=CC(NC(=O)CN1C(=O)C(N=C(c2ccccc12)c3ccccc3)NS(=O)(=O)Cc4ccccc4)CCCNC(=[N@H])N |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=N)NCCC[C@H](NC(=O)CN1C(=O)[C@@H](N[S](=O)(=O)Cc2ccccc2)N=C(c3ccccc3)c4ccccc14)C=O |
| SMILES | CACTVS | 3.341 | NC(=N)NCCC[CH](NC(=O)CN1C(=O)[CH](N[S](=O)(=O)Cc2ccccc2)N=C(c3ccccc3)c4ccccc14)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CS(=O)(=O)N[C@@H]2C(=O)N(c3ccccc3C(=N2)c4ccccc4)CC(=O)N[C@@H](CCCNC(=N)N)C=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CS(=O)(=O)NC2C(=O)N(c3ccccc3C(=N2)c4ccccc4)CC(=O)NC(CCCNC(=N)N)C=O |
| InChI | InChI | 1.03 | InChI=1S/C30H33N7O5S/c31-30(32)33-17-9-14-23(19-38)34-26(39)18-37-25-16-8-7-15-24(25)27(22-12-5-2-6-13-22)35-28(29(37)40)36-43(41,42)20-21-10-3-1-4-11-21/h1-8,10-13,15-16,19,23,28,36H,9,14,17-18,20H2,(H,34,39)(H4,31,32,33)/t23-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | JVZSQVNCJHGRDE-NEKDWFFYSA-N |
