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BioLiP

PDB CCD ID: 69R
Number of entries in BioLiP: 2
Chemical formula: C19 H17 N5 O2
InChI: InChI=1S/C19H17N5O2/c25-15-5-1-12(2-6-15)17-18(13-3-7-16(26)8-4-13)23-24-19(17)21-10-14-9-20-11-22-14/h1-9,11,25-26H,10H2,(H,20,22)(H2,21,23,24)
InChIKey: QNVXUJBXEJSMQO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(ccc1c2c(n[nH]c2NCc3c[nH]cn3)c4ccc(cc4)O)O
CACTVS 3.385Oc1ccc(cc1)c2n[nH]c(NCc3c[nH]cn3)c2c4ccc(O)cc4
ACDLabs 12.01c3(c1ccc(cc1)O)c(c2ccc(cc2)O)c(nn3)NCc4cncn4
Name:4,4'-(5-{[(1H-imidazol-4-yl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol
ChEMBL: CHEMBL3805420
ZINC: ZINC000584904822
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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