BioLiP

PDB

BioLiP

PDB CCD ID:

ZGR

Number of entries in BioLiP:

Chemical formula:

C18 H24 O6

InChI:

InChI=1S/C18H24O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,19,21-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-/m0/s1

InChIKey:

KZABMNZGZHPCFB-QBODLPLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(CCCC(=O)CCCC=Cc1cc(cc(c1C(=O)O)O)O)O
OpenEye OEToolkits 1.9.2	C[C@@H](CCCC(=O)CCC/C=C/c1cc(cc(c1C(=O)O)O)O)O
CACTVS 3.385	C[C@H](O)CCCC(=O)CCC\C=C\c1cc(O)cc(O)c1C(O)=O
ACDLabs 12.01	c1(C(=O)O)c(O)cc(cc1\C=C\CCCC(=O)CCCC(C)O)O
CACTVS 3.385	C[CH](O)CCCC(=O)CCCC=Cc1cc(O)cc(O)c1C(O)=O

Name:

2,4-dihydroxy-6-[(1E,10S)-10-hydroxy-6-oxoundec-1-en-1-yl]benzoic acid

ZINC:

ZINC000060196162

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).