BioLiP

PDB

BioLiP

PDB CCD ID:

KEK

Number of entries in BioLiP:

Chemical formula:

C15 H14 Cl O4

InChI:

InChI=1S/C15H15ClO4/c1-10(6-8-14(18)15(19)20)13(17)9-7-11-4-2-3-5-12(11)16/h2-6,8,10H,7,9H2,1H3,(H,19,20)/p-1/b8-6+/t10-/m1/s1

InChIKey:

OXPYJYFFTOKNRF-QEHWCHDUSA-M

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC(C=CC(=O)C(=O)[O-])C(=O)CCc1ccccc1Cl
CACTVS 3.352	C[CH](C=CC(=O)C([O-])=O)C(=O)CCc1ccccc1Cl
CACTVS 3.352	C[C@H](\C=C\C(=O)C([O-])=O)C(=O)CCc1ccccc1Cl
ACDLabs 10.04	Clc1ccccc1CCC(=O)C(\C=C\C(=O)C([O-])=O)C
OpenEye OEToolkits 1.6.1	C[C@H](\C=C\C(=O)C(=O)[O-])C(=O)CCc1ccccc1Cl

Name:

(3E,5R)-8-(2-CHLOROPHENYL)-5-METHYL-2,6-DIOXOOCT-3-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).