BioLiP

PDB

BioLiP

PDB CCD ID:

I0N

Number of entries in BioLiP:

Chemical formula:

C24 H26 Cl N O4

InChI:

InChI=1S/C24H26ClNO4/c1-30-23(29)21(27)15-22(28)24(16-18-7-9-20(25)10-8-18)11-13-26(14-12-24)17-19-5-3-2-4-6-19/h2-10,15,27H,11-14,16-17H2,1H3/b21-15-

InChIKey:

QGXILXUBWNCVNY-QNGOZBTKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(cc3)Cl)/O
OpenEye OEToolkits 2.0.7	COC(=O)C(=CC(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(cc3)Cl)O
CACTVS 3.385	COC(=O)\C(O)=C\C(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
CACTVS 3.385	COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3

Name:

methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(phenylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-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).