BioLiP

PDB

BioLiP

PDB CCD ID:

A4H

Number of entries in BioLiP:

Chemical formula:

C17 H22 O4

InChI:

InChI=1S/C17H22O4/c1-11-8-14(18)10-16(2,3)17(11,21)7-6-13(9-15(19)20)12-4-5-12/h6-9,12,21H,4-5,10H2,1-3H3,(H,19,20)/b7-6+,13-9+/t17-/m1/s1

InChIKey:

HKEUSUYMMUPOQP-PZUGTFMISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C2CC2)O)(C)C
CACTVS 3.385	CC1=CC(=O)CC(C)(C)[C]1(O)C=CC(=CC(O)=O)C2CC2
OpenEye OEToolkits 2.0.6	CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C2CC2)O)(C)C
CACTVS 3.385	CC1=CC(=O)CC(C)(C)[C@@]1(O)\C=C\C(=C/C(O)=O)C2CC2

Name:

(2~{Z},4~{E})-3-cyclopropyl-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid

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).