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BioLiP

PDB CCD ID: P0F
Number of entries in BioLiP: 1
Chemical formula: C15 H12 Cl F N4 O
InChI: InChI=1S/C15H12ClFN4O/c16-12-5-2-6-13(17)11(12)8-18-15-19-14(20-21-15)9-3-1-4-10(22)7-9/h1-7,22H,8H2,(H2,18,19,20,21)
InChIKey: AAAVVDAKZZKRGS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cccc(c1)c2[nH]c(NCc3c(F)cccc3Cl)nn2
OpenEye OEToolkits 2.0.4c1cc(cc(c1)O)c2[nH]c(nn2)NCc3c(cccc3Cl)F
ACDLabs 12.01Clc1cccc(F)c1CNc2nnc(n2)c3cc(O)ccc3
Name:3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol
ChEMBL: CHEMBL4079354
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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