BioLiP

PDB

BioLiP

PDB CCD ID:

0YY

Number of entries in BioLiP:

Chemical formula:

C18 H24 O5

InChI:

InChI=1S/C18H24O5/c1-2-3-4-5-6-7-12-23-15-10-8-14(9-11-15)16(19)13-17(20)18(21)22/h8-11,13,20H,2-7,12H2,1H3,(H,21,22)/b17-13-

InChIKey:

LOLDLWKHRAJWHI-LGMDPLHJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCCCCCCCOc1ccc(cc1)C(=O)C=C(C(=O)O)O
CACTVS 3.370	CCCCCCCCOc1ccc(cc1)C(=O)\C=C(O)\C(O)=O
OpenEye OEToolkits 1.7.6	CCCCCCCCOc1ccc(cc1)C(=O)/C=C(/C(=O)O)\O
CACTVS 3.370	CCCCCCCCOc1ccc(cc1)C(=O)C=C(O)C(O)=O
ACDLabs 12.01	O=C(O)C(\O)=C\C(=O)c1ccc(OCCCCCCCC)cc1

Name:

(2Z)-2-hydroxy-4-[4-(octyloxy)phenyl]-4-oxobut-2-enoic acid

ChEMBL:

CHEMBL2063259

ZINC:

ZINC000101516214

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).