BioLiP

PDB

BioLiP

PDB CCD ID:

JUV

Number of entries in BioLiP:

Chemical formula:

C18 H16 O6

InChI:

InChI=1S/C18H16O6/c19-14-6-1-12(2-7-14)5-10-17(21)24-16(18(22)23)11-13-3-8-15(20)9-4-13/h1-10,16,19-20H,11H2,(H,22,23)/b10-5+/t16-/m1/s1

InChIKey:

LVPGCTXCBGXZHO-ZWIJEDICSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[C@@H](Cc1ccc(O)cc1)OC(=O)/C=C/c2ccc(O)cc2
CACTVS 3.385	OC(=O)[CH](Cc1ccc(O)cc1)OC(=O)C=Cc2ccc(O)cc2
OpenEye OEToolkits 2.0.6	c1cc(ccc1CC(C(=O)O)OC(=O)C=Cc2ccc(cc2)O)O
OpenEye OEToolkits 2.0.6	c1cc(ccc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc(cc2)O)O
ACDLabs 12.01	c2cc([C@H]=[C@H]C(=O)OC(C(O)=O)Cc1ccc(cc1)O)ccc2O

Name:

(2R)-3-(4-hydroxyphenyl)-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid;
4-coumaroyl-(R)-3-(4-hydroxyphenyl)lactate

ZINC:

ZINC000013526436

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).