4M3
Summary
| Name: | N-(4-carbamimidoylbenzoyl)-beta-alanyl-N-[(S)-carboxy(phenyl)methyl]-L-alpha-asparagine |
| Formula: | C23 H25 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 483.474 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-carbamimidoylbenzoyl)-beta-alanyl-N-[(S)-carboxy(phenyl)methyl]-L-alpha-asparagine |
| OpenEye OEToolkits | 1.9.2 | (3S)-3-[3-[(4-carbamimidoylphenyl)carbonylamino]propanoylamino]-4-oxidanylidene-4-[[(1S)-2-oxidanyl-2-oxidanylidene-1-phenyl-ethyl]amino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(ccc1C(NCCC(NC(C(NC(c2ccccc2)C(O)=O)=O)CC(O)=O)=O)=O)/C(N)=N |
| InChI | InChI | 1.03 | InChI=1S/C23H25N5O7/c24-20(25)14-6-8-15(9-7-14)21(32)26-11-10-17(29)27-16(12-18(30)31)22(33)28-19(23(34)35)13-4-2-1-3-5-13/h1-9,16,19H,10-12H2,(H3,24,25)(H,26,32)(H,27,29)(H,28,33)(H,30,31)(H,34,35)/t16-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | JHXXIGNMLNVIBL-LPHOPBHVSA-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](C(O)=O)c2ccccc2 |
| SMILES | CACTVS | 3.385 | NC(=N)c1ccc(cc1)C(=O)NCCC(=O)N[CH](CC(O)=O)C(=O)N[CH](C(O)=O)c2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C(\c1ccc(cc1)C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](c2ccccc2)C(=O)O)/N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCNC(=O)c2ccc(cc2)C(=N)N |
