3CB
Summary
| Name: | N-[(3-CARBOXYBENZYL)SULFONYL]ISOLEUCYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}-5-IMINOORNITHINAMIDE |
| Synonyms: | 3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID |
| Formula: | C27 H37 N7 O6 S |
| Formal charge: | 0 |
| Formula weight: | 587.691 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(3-carboxybenzyl)sulfonyl]-D-isoleucyl-N-(4-carbamimidoylbenzyl)-5-imino-L-ornithinamide |
| OpenEye OEToolkits | 1.5.0 | 3-[[(2R,3R)-1-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-5-imino-1-oxo-pentan-2-yl]amino]-3-methyl-1-oxo-pentan-2-yl]sulfamoylmethyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1cc(ccc1)CS(=O)(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)C(=[N@H])N)CCC(=[N@H])N)C(C)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@@H](C)[C@@H](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)C(=O)N[C@@H](CCC(N)=N)C(=O)NCc2ccc(cc2)C(N)=N |
| SMILES | CACTVS | 3.341 | CC[CH](C)[CH](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)C(=O)N[CH](CCC(N)=N)C(=O)NCc2ccc(cc2)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@@H](C)[C@H](C(=O)N[C@@H](CCC(=N)N)C(=O)NCc1ccc(cc1)C(=N)N)NS(=O)(=O)Cc2cccc(c2)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)C(C(=O)NC(CCC(=N)N)C(=O)NCc1ccc(cc1)C(=N)N)NS(=O)(=O)Cc2cccc(c2)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C27H37N7O6S/c1-3-16(2)23(34-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)33-21(11-12-22(28)29)25(35)32-14-17-7-9-19(10-8-17)24(30)31/h4-10,13,16,21,23,34H,3,11-12,14-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,36)(H,37,38)/t16-,21+,23-/m1/s1 |
| InChIKey | InChI | 1.03 | UBGNMISWPGURDN-XORNHQRDSA-N |
