BioLiP

PDB

BioLiP

PDB CCD ID:

CZK

Number of entries in BioLiP:

Chemical formula:

C22 H31 N3 O4

InChI:

InChI=1S/C22H31N3O4/c1-27-21-7-6-17(14-22(21)29-19-4-2-3-5-19)20-8-9-25(23-20)16-18(26)15-24-10-12-28-13-11-24/h6-9,14,18-19,26H,2-5,10-13,15-16H2,1H3/t18-/m0/s1

InChIKey:

LCRSUTYGKNCDER-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc(cc1OC2CCCC2)c3ccn(n3)C[C@H](CN4CCOCC4)O
OpenEye OEToolkits 2.0.6	COc1ccc(cc1OC2CCCC2)c3ccn(n3)CC(CN4CCOCC4)O
CACTVS 3.385	COc1ccc(cc1OC2CCCC2)c3ccn(C[CH](O)CN4CCOCC4)n3
CACTVS 3.385	COc1ccc(cc1OC2CCCC2)c3ccn(C[C@@H](O)CN4CCOCC4)n3

Name:

(2~{S})-1-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol

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).