PRD_002217
Summary
| Name: | N-(4-carbamimidoylbenzoyl)-beta-alanyl-L-alpha-aspartyl-L-phenylalanine |
| Synonyms: | Ro-435054 |
| Formula: | C24 H27 N5 O7 |
| Formal charge: | 0 |
| Fomular weight: | 497.5 |
| Component type: | NON-POLYMER |
| Polymer sequences: | 65K, BAL, ASP, PHE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-carbamimidoylbenzoyl)-beta-alanyl-L-alpha-aspartyl-L-phenylalanine |
| OpenEye OEToolkits | 1.7.6 | (3S)-3-[3-[(4-carbamimidoylphenyl)carbonylamino]propanoylamino]-4-oxidanylidene-4-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(c1ccc(\C(=N)N)cc1)(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C24H27N5O7/c25-21(26)15-6-8-16(9-7-15)22(33)27-11-10-19(30)28-17(13-20(31)32)23(34)29-18(24(35)36)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H3,25,26)(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H,35,36)/t17-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | XPXOBWWMCFKOKQ-ROUUACIJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)c1ccc(cc1)C(=O)NCCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(O)=O |
| SMILES | CACTVS | 3.385 | NC(=N)c1ccc(cc1)C(=O)NCCC(=O)N[CH](CC(O)=O)C(=O)N[CH](Cc2ccccc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(/c1ccc(cc1)C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)\N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCNC(=O)c2ccc(cc2)C(=N)N |
