54S
N-[(2-chlorobiphenyl-4-yl)methyl]-beta-alanyl-N-(3-carboxyphenyl)-beta-alaninamide
| Created: | 2015-07-24 |
| Last modified: | 2016-07-27 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 60 |
| Chiral Atom Count | 0 |
| Bond Count | 62 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
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| Name | N-[(2-chlorobiphenyl-4-yl)methyl]-beta-alanyl-N-(3-carboxyphenyl)-beta-alaninamide |
| Systematic Name (OpenEye OEToolkits) | 3-[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanoylamino]propanoylamino]benzoic acid |
| Formula | C26 H26 Cl N3 O4 |
| Molecular Weight | 479.955 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CC(NCCC(Nc1cc(ccc1)C(O)=O)=O)=O)NCc2ccc(c(c2)Cl)c3ccccc3 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cccc(NC(=O)CCNC(=O)CCNCc2ccc(c(Cl)c2)c3ccccc3)c1 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCC(=O)Nc3cccc(c3)C(=O)O |
| Canonical SMILES | CACTVS | 3.385 | OC(=O)c1cccc(NC(=O)CCNC(=O)CCNCc2ccc(c(Cl)c2)c3ccccc3)c1 |
| Canonical SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCC(=O)Nc3cccc(c3)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C26H26ClN3O4/c27-23-15-18(9-10-22(23)19-5-2-1-3-6-19)17-28-13-11-24(31)29-14-12-25(32)30-21-8-4-7-20(16-21)26(33)34/h1-10,15-16,28H,11-14,17H2,(H,29,31)(H,30,32)(H,33,34) |
| InChIKey | InChI | 1.03 | NZDQDPKZQDWCOF-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 121232389 |
| ChEMBL | CHEMBL4070389 |
