3ZD
Summary
| Name: | (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide |
| Formula: | C27 H31 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 521.631 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H31N5O4S/c1-19(26(33)30-17-21-12-14-23(15-13-21)25(28)29)31-27(34)24(16-20-8-4-2-5-9-20)32-37(35,36)18-22-10-6-3-7-11-22/h2-15,19,24,32H,16-18H2,1H3,(H3,28,29)(H,30,33)(H,31,34)/t19-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | HERCRKHUDSPBLM-YADARESESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)[C@@H](Cc1ccccc1)N[S](=O)(=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH](Cc1ccccc1)N[S](=O)(=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(\c1ccc(cc1)CNC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc3ccccc3)/N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)C(Cc2ccccc2)NS(=O)(=O)Cc3ccccc3 |
