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BioLiP

PDB CCD ID: 6NH
Number of entries in BioLiP: 2
Chemical formula: C17 H14 N6 O
InChI: InChI=1S/C17H14N6O/c18-16(19)10-6-7-11-12(8-10)21-17(20-11)14-15(24)13(22-23-14)9-4-2-1-3-5-9/h1-8,24H,(H3,18,19)(H,20,21)(H,22,23)
InChIKey: CKSIVONWCYACAP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[N@H]=C(N)c1ccc2nc(nc2c1)c4nnc(c3ccccc3)c4O
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2c(c1)nc([nH]2)c3c(c([nH]n3)c4ccccc4)O)N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc2c(c1)nc([nH]2)c3c(c([nH]n3)c4ccccc4)O)/N
CACTVS 3.341NC(=N)c1ccc2[nH]c(nc2c1)c3n[nH]c(c3O)c4ccccc4
Name:2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
ChEMBL: CHEMBL204997
DrugBank: DB07207
ZINC: ZINC000016052038
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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