BioLiP

PDB

BioLiP

PDB CCD ID:

9ZC

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)c2c([nH]nc2c3cc(C(C)C)c(O)cc3O)NC(C)=O
OpenEye OEToolkits 2.0.6	CC(C)c1cc(c(cc1O)O)c2c(c([nH]n2)NC(=O)C)c3ccc(cc3)OC
ACDLabs 12.01	c2(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, Lydia 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).