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BioLiP

PDB CCD ID: 0VM
Number of entries in BioLiP: 1
Chemical formula: C20 H12 F3 N5 O
InChI: InChI=1S/C20H12F3N5O/c21-20(22,23)15-2-1-9-25-18(15)29-14-6-4-13(5-7-14)26-19-27-16-8-3-12(11-24)10-17(16)28-19/h1-10H,(H2,26,27,28)
InChIKey: GAHCTGQCJXQYNK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c4cccnc4Oc1ccc(cc1)Nc3nc2ccc(C#N)cc2n3
CACTVS 3.370FC(F)(F)c1cccnc1Oc2ccc(Nc3[nH]c4cc(ccc4n3)C#N)cc2
OpenEye OEToolkits 1.7.6c1cc(c(nc1)Oc2ccc(cc2)Nc3[nH]c4cc(ccc4n3)C#N)C(F)(F)F
Name:2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]-1H-benzimidazole-6-carbonitrile
ChEMBL: CHEMBL2071607
ZINC: ZINC000084671611
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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