9MQ
Summary
| Name: | {Benzyl-[(S)-3-[((S)-1-carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-amino}-acetic acid |
| Formula: | C30 H36 N6 O6 S |
| Formal charge: | 0 |
| Formula weight: | 608.708 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-N~2~-(naphthalen-2-ylsulfonyl)-L-asparaginyl-N-benzylglycine |
| OpenEye OEToolkits | 1.9.2 | 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl]-(phenylmethyl)amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CN(C(=O)C(NS(=O)(=O)c2cc1ccccc1cc2)CC(=O)NCC3CCCN(C(=[N@H])N)C3)Cc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C30H36N6O6S/c31-30(32)35-14-6-9-22(19-35)17-33-27(37)16-26(29(40)36(20-28(38)39)18-21-7-2-1-3-8-21)34-43(41,42)25-13-12-23-10-4-5-11-24(23)15-25/h1-5,7-8,10-13,15,22,26,34H,6,9,14,16-20H2,(H3,31,32)(H,33,37)(H,38,39)/t22-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | ZWJYDBRLGHLMKT-NVQXNPDNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)Cc4ccccc4)C1 |
| SMILES | CACTVS | 3.385 | NC(=N)N1CCC[CH](CNC(=O)C[CH](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)Cc4ccccc4)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C(\N)/N1CCC[C@H](C1)CNC(=O)C[C@@H](C(=O)N(Cc2ccccc2)CC(=O)O)NS(=O)(=O)c3ccc4ccccc4c3 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CN(CC(=O)O)C(=O)C(CC(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3 |
