BioLiP

PDB

BioLiP

PDB CCD ID:

7WW

Number of entries in BioLiP:

Chemical formula:

C21 H20 Cl N3 O3

InChI:

InChI=1S/C21H20ClN3O3/c1-28-16-8-6-14(7-9-16)25-20(17-4-2-3-5-18(17)22)12-19(23-25)21(27)24-11-10-15(26)13-24/h2-9,12,15,26H,10-11,13H2,1H3/t15-/m1/s1

InChIKey:

FNYOTLRUGRQFLT-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)n2c(cc(n2)C(=O)N3CC[C@H](C3)O)c4ccccc4Cl
CACTVS 3.385	COc1ccc(cc1)n2nc(cc2c3ccccc3Cl)C(=O)N4CC[CH](O)C4
CACTVS 3.385	COc1ccc(cc1)n2nc(cc2c3ccccc3Cl)C(=O)N4CC[C@@H](O)C4
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)n2c(cc(n2)C(=O)N3CCC(C3)O)c4ccccc4Cl

Name:

[5-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-[(3R)-3-oxidanylpyrrolidin-1-yl]methanone

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).