BioLiP

PDB

BioLiP

PDB CCD ID:

U28

Number of entries in BioLiP:

Chemical formula:

C19 H24 Cl N O4

InChI:

InChI=1S/C19H24ClNO4/c1-3-19(17(23)12-16(22)18(24)25-2)7-9-21(10-8-19)13-14-5-4-6-15(20)11-14/h4-6,11-12,22H,3,7-10,13H2,1-2H3/b16-12-

InChIKey:

XJCFJTQYBHKWBO-VBKFSLOCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC1(CCN(CC1)Cc2cccc(Cl)c2)C(=O)/C=C(O)/C(=O)OC
CACTVS 3.385	CCC1(CCN(CC1)Cc2cccc(Cl)c2)C(=O)C=C(O)C(=O)OC
OpenEye OEToolkits 2.0.7	CCC1(CCN(CC1)Cc2cccc(c2)Cl)C(=O)/C=C(/C(=O)OC)\O
OpenEye OEToolkits 2.0.7	CCC1(CCN(CC1)Cc2cccc(c2)Cl)C(=O)C=C(C(=O)OC)O

Name:

methyl (Z)-4-(1-(3-chlorobenzyl)-4-ethylpiperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate

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).