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BioLiP

PDB CCD ID: A06
Number of entries in BioLiP: 1
Chemical formula: C17 H14 Cl2 N2 O2
InChI: InChI=1S/C17H14Cl2N2O2/c18-12-3-1-10(2-4-12)11(8-17(22)23)7-16-20-14-6-5-13(19)9-15(14)21-16/h1-6,9,11H,7-8H2,(H,20,21)(H,22,23)
InChIKey: MOXSMEYUODNXTB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(Cc2[nH]c3ccc(cc3n2)Cl)CC(=O)O)Cl
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@H](Cc2[nH]c3ccc(cc3n2)Cl)CC(=O)O)Cl
CACTVS 3.385OC(=O)CC(Cc1[nH]c2ccc(Cl)cc2n1)c3ccc(Cl)cc3
Name:(3S)-4-(5-chloro-1H-benzimidazol-2-yl)-3-(4-chlorophenyl)butanoic acid
ChEMBL: CHEMBL1829819
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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