BioLiP

PDB

BioLiP

PDB CCD ID:

6TO

Number of entries in BioLiP:

Chemical formula:

C16 H16 O7

InChI:

InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-6,8,12-13,15,17-18,20H,7H2,(H,21,22)/b6-3+/t12-,13-,15+/m1/s1

InChIKey:

LKLFKFQUYFROPV-ADMZAUMBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1cc(ccc1/C=C/C(=O)O[C@@H]2C=C(C[C@H]([C@@H]2O)O)C(=O)O)O
OpenEye OEToolkits 2.0.5	c1cc(ccc1C=CC(=O)OC2C=C(CC(C2O)O)C(=O)O)O
CACTVS 3.385	O[C@@H]1CC(=C[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1O)C(O)=O
CACTVS 3.385	O[CH]1CC(=C[CH](OC(=O)C=Cc2ccc(O)cc2)[CH]1O)C(O)=O

Name:

(3~{R},4~{S},5~{R})-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4,5-bis(oxidanyl)cyclohexene-1-carboxylic acid

ZINC:

ZINC000086008815

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).