567
Summary
| Name: | 2-[[(2R)-1-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxo-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]sulfamoyl]ethanoic acid |
| Formula: | C26 H31 N7 O7 S |
| Formal charge: | 0 |
| Formula weight: | 585.632 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(carboxymethyl)sulfonyl]-D-tryptophyl-N~1~-(4-carbamimidoylbenzyl)-L-glutamamide |
| OpenEye OEToolkits | 1.5.0 | 2-[[(2R)-1-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxo-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]sulfamoyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NS(=O)(=O)CC(=O)O)Cc3c2ccccc2nc3)CCC(=O)N |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)CC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)CC(O)=O)C(=O)NCc3ccc(cc3)C(N)=N |
| SMILES | CACTVS | 3.341 | NC(=O)CC[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)N[S](=O)(=O)CC(O)=O)C(=O)NCc3ccc(cc3)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](Cc2c[nH]c3c2cccc3)NS(=O)(=O)CC(=O)O)\N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1ccc(cc1)CNC(=O)C(CCC(=O)N)NC(=O)C(Cc2c[nH]c3c2cccc3)NS(=O)(=O)CC(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C26H31N7O7S/c27-22(34)10-9-20(25(37)31-12-15-5-7-16(8-6-15)24(28)29)32-26(38)21(33-41(39,40)14-23(35)36)11-17-13-30-19-4-2-1-3-18(17)19/h1-8,13,20-21,30,33H,9-12,14H2,(H2,27,34)(H3,28,29)(H,31,37)(H,32,38)(H,35,36)/t20-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | NLKRKTGGXZDTOO-LEWJYISDSA-N |
