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BioLiP

PDB CCD ID: ABO
Number of entries in BioLiP: 1
Chemical formula: C21 H16 N4 O2
InChI: InChI=1S/C21H16N4O2/c1-27-19-11-13(7-9-18(19)26)12-6-8-14-17(10-12)24-25-20(14)21-22-15-4-2-3-5-16(15)23-21/h2-11,26H,1H3,(H,22,23)(H,24,25)
InChIKey: GYPHGCGOSZJXOT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Oc5ccc(c1ccc2c(c1)nnc2c3nc4ccccc4n3)cc5OC
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)c2ccc3c(c2)[nH]nc3c4[nH]c5ccccc5n4
CACTVS 3.341COc1cc(ccc1O)c2ccc3c([nH]nc3c4[nH]c5ccccc5n4)c2
Name:4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL
DrugBank: DB07336
ZINC: ZINC000014961815
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)(download the PDF file).
  • 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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