BioLiP

PDB

BioLiP

PDB CCD ID:

TE1

Number of entries in BioLiP:

Chemical formula:

C15 H20 O5

InChI:

InChI=1S/C15H20O5/c1-9(2)6-13(17)11-7-10(4-5-15(18)19)12(16)8-14(11)20-3/h4-5,7-9,13,16-17H,6H2,1-3H3,(H,18,19)/b5-4-/t13-/m0/s1

InChIKey:

KXEZMFMTEVLUPQ-ZFDPJTLLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)CC(c1cc(c(cc1OC)O)C=CC(=O)O)O
CACTVS 3.370	COc1cc(O)c(C=CC(O)=O)cc1[CH](O)CC(C)C
CACTVS 3.370	COc1cc(O)c(\C=C/C(O)=O)cc1[C@@H](O)CC(C)C
OpenEye OEToolkits 1.7.0	CC(C)C[C@@H](c1cc(c(cc1OC)O)/C=C\C(=O)O)O
ACDLabs 12.01	O=C(O)\C=C/c1c(O)cc(OC)c(c1)C(O)CC(C)C

Name:

(2Z)-3-{2-hydroxy-5-[(1S)-1-hydroxy-3-methylbutyl]-4-methoxyphenyl}prop-2-enoic acid

ChEMBL:

CHEMBL560175

ZINC:

ZINC000043069883

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).