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BioLiP

PDB CCD ID: 1TM
Number of entries in BioLiP: 1
Chemical formula: C15 H13 N3 O2
InChI: InChI=1S/C15H13N3O2/c16-15-13(9-1-5-11(19)6-2-9)14(17-18-15)10-3-7-12(20)8-4-10/h1-8,19-20H,(H3,16,17,18)
InChIKey: SDULBSMUWSNMKJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c([nH]nc2N)c3ccc(cc3)O)O
ACDLabs 12.01Oc3ccc(c2c(c1ccc(O)cc1)c(nn2)N)cc3
CACTVS 3.370Nc1n[nH]c(c2ccc(O)cc2)c1c3ccc(O)cc3
Name:4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol
ChEMBL: CHEMBL3805438
ZINC: ZINC000095921351
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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