BioLiP

PDB

BioLiP

PDB CCD ID:

0N8

Number of entries in BioLiP:

Chemical formula:

C23 H24 Cl N O4

InChI:

InChI=1S/C23H24ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9,14,26H,10-13,15-16H2,(H,28,29)/b20-14-

InChIKey:

DGJZJCIAWLMRBY-ZHZULCJRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)O)O
CACTVS 3.370	OC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O)\O
ACDLabs 12.01	O=C(O)C(\O)=C\C(=O)C2(CCN(Cc1ccccc1)CC2)Cc3ccc(Cl)cc3
CACTVS 3.370	OC(=O)C(/O)=C/C(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3

Name:

(2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid

ChEMBL:

CHEMBL463590

ZINC:

ZINC000100970611

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).