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BioLiP

PDB CCD ID: 54S
Number of entries in BioLiP: 3
Chemical formula: C26 H26 Cl N3 O4
InChI: 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: NZDQDPKZQDWCOF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(CC(NCCC(Nc1cc(ccc1)C(O)=O)=O)=O)NCc2ccc(c(c2)Cl)c3ccccc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCC(=O)Nc3cccc(c3)C(=O)O
CACTVS 3.385OC(=O)c1cccc(NC(=O)CCNC(=O)CCNCc2ccc(c(Cl)c2)c3ccccc3)c1
Name:N-[(2-chlorobiphenyl-4-yl)methyl]-beta-alanyl-N-(3-carboxyphenyl)-beta-alaninamide
ChEMBL: CHEMBL4070389
ZINC: ZINC000584905143
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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