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BioLiP

PDB CCD ID: YQU
Number of entries in BioLiP: 1
Chemical formula: C23 H19 Cl N2 O2
InChI: InChI=1S/C23H19ClN2O2/c1-15-7-8-18(20(24)11-15)17-12-19(23(27)28)22-21(13-17)25-14-26(22)10-9-16-5-3-2-4-6-16/h2-8,11-14H,9-10H2,1H3,(H,27,28)
InChIKey: PJTHFHWPRCRNHR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1ccc(c2cc3ncn(CCc4ccccc4)c3c(c2)C(=O)O)c(Cl)c1
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3CCc4ccccc4)C(=O)O
CACTVS 3.385Cc1ccc(c(Cl)c1)c2cc3ncn(CCc4ccccc4)c3c(c2)C(O)=O
Name:(5M)-5-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)-1H-benzimidazole-7-carboxylic acid
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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