BioLiP

PDB

BioLiP

PDB CCD ID:

N87

Number of entries in BioLiP:

Chemical formula:

C20 H18 O6

InChI:

InChI=1S/C20H18O6/c21-16-11-20(26,19(24)25)10-15(18(16)23)13-7-4-8-14(9-13)17(22)12-5-2-1-3-6-12/h1-10,16,18,21,23,26H,11H2,(H,24,25)/t16-,18-,20+/m1/s1

InChIKey:

XHOCFTKQBAZROZ-POAQFYNOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc(cc1)C(=O)c2cccc(c2)C3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O
CACTVS 3.370	O[C@@H]1C[C@@](O)(C=C([C@H]1O)c2cccc(c2)C(=O)c3ccccc3)C(O)=O
ACDLabs 12.01	O=C(O)C3(O)C=C(c2cccc(C(=O)c1ccccc1)c2)C(O)C(O)C3
OpenEye OEToolkits 1.7.0	c1ccc(cc1)C(=O)c2cccc(c2)C3=CC(CC(C3O)O)(C(=O)O)O
CACTVS 3.370	O[CH]1C[C](O)(C=C([CH]1O)c2cccc(c2)C(=O)c3ccccc3)C(O)=O

Name:

(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid

ZINC:

ZINC000066157181

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).