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BioLiP

PDB CCD ID: 9ZC
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N3 O4
InChI: InChI=1S/C21H23N3O4/c1-11(2)15-9-16(18(27)10-17(15)26)20-19(21(24-23-20)22-12(3)25)13-5-7-14(28-4)8-6-13/h5-11,26-27H,1-4H3,(H2,22,23,24,25)
InChIKey: ZTRPWCLDRPQIBF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)c2c([nH]nc2c3cc(C(C)C)c(O)cc3O)NC(C)=O
OpenEye OEToolkits 2.0.6CC(C)c1cc(c(cc1O)O)c2c(c([nH]n2)NC(=O)C)c3ccc(cc3)OC
ACDLabs 12.01c2(c1c(cc(O)c(c1)C(C)C)O)nnc(c2c3ccc(OC)cc3)NC(=O)C
Name:N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide
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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