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BioLiP

PDB CCD ID: 5PZ
Number of entries in BioLiP: 1
Chemical formula: C23 H21 Cl2 N3 O
InChI: InChI=1S/C23H21Cl2N3O/c1-15-6-2-3-7-17(15)13-27-20-8-4-5-9-21(20)28(23(27)26)14-22(29)16-10-11-18(24)19(25)12-16/h2-12,22,26,29H,13-14H2,1H3/b26-23-/t22-/m0/s1
InChIKey: BEKCHDAUQRKKOP-NFLAHJKKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ccccc1CN2c3ccccc3N(C2=N)CC(c4ccc(c(c4)Cl)Cl)O
CACTVS 3.385Cc1ccccc1CN2C(=N)N(C[CH](O)c3ccc(Cl)c(Cl)c3)c4ccccc24
OpenEye OEToolkits 2.0.4[H]/N=C\1/N(c2ccccc2N1C[C@@H](c3ccc(c(c3)Cl)Cl)O)Cc4ccccc4C
CACTVS 3.385Cc1ccccc1CN2C(=N)N(C[C@H](O)c3ccc(Cl)c(Cl)c3)c4ccccc24
Name:(1~{R})-2-[2-azanylidene-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol
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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