BioLiP

PDB

BioLiP

PDB CCD ID:

RE9

Number of entries in BioLiP:

Chemical formula:

C20 H28 O2

InChI:

InChI=1S/C20H28O2/c1-14(12-18(21)22)8-6-11-20(5)13-17-16(15(20)2)9-7-10-19(17,3)4/h6,8,12H,2,7,9-11,13H2,1,3-5H3,(H,21,22)/b8-6+,14-12+/t20-/m1/s1

InChIKey:

HEVXQLBAMFMFKU-IAZPEVBMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=CC(=O)O)C=CCC1(CC2=C(C1=C)CCCC2(C)C)C
OpenEye OEToolkits 1.5.0	C\C(=C/C(=O)O)\C=C\C[C@@]1(CC2=C(C1=C)CCCC2(C)C)C
CACTVS 3.341	CC(/C=C/C[C@]1(C)CC2=C(CCCC2(C)C)C1=C)=C\C(O)=O
CACTVS 3.341	CC(C=CC[C]1(C)CC2=C(CCCC2(C)C)C1=C)=CC(O)=O
ACDLabs 10.04	O=C(O)\C=C(\C=C\CC1(C(/C2=C(C1)C(CCC2)(C)C)=C)C)C

Name:

6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDEN-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID

DrugBank:

DB08467

ZINC:

ZINC000015475858

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).