BioLiP

PDB

BioLiP

PDB CCD ID:

SKT

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/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1

InChIKey:

GVECSFFLZYNEBO-PDXJTRCTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1cc(ccc1C=CC(=O)OC2CC(=CC(C2O)O)C(=O)O)O
CACTVS 3.385	O[CH]1C=C(C[CH](OC(=O)C=Cc2ccc(O)cc2)[CH]1O)C(O)=O
OpenEye OEToolkits 2.0.4	c1cc(ccc1/C=C/C(=O)O[C@@H]2CC(=C[C@H]([C@H]2O)O)C(=O)O)O
CACTVS 3.385	O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C(O)=O

Name:

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

ChEMBL:

CHEMBL34615

ZINC:

ZINC000003804535

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).