BioLiP

PDB

BioLiP

PDB CCD ID:

IA5

Number of entries in BioLiP:

Chemical formula:

C24 H25 Br Cl N O4

InChI:

InChI=1S/C24H25BrClNO4/c1-31-23(30)21(28)14-22(29)24(15-17-5-7-20(26)8-6-17)9-11-27(12-10-24)16-18-3-2-4-19(25)13-18/h2-8,13-14,28H,9-12,15-16H2,1H3/b21-14-

InChIKey:

JHRSHKBIJLKHAY-STZFKDTASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)C(=CC(=O)C1(CCN(CC1)Cc2cccc(c2)Br)Cc3ccc(cc3)Cl)O
CACTVS 3.385	COC(=O)/C(O)=C/C(=O)C1(CCN(CC1)Cc2cccc(Br)c2)Cc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7	COC(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2cccc(c2)Br)Cc3ccc(cc3)Cl)/O
CACTVS 3.385	COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2cccc(Br)c2)Cc3ccc(Cl)cc3

Name:

methyl (Z)-4-(1-(3-bromobenzyl)-4-(4-chlorobenzyl)piperidin-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).