BioLiP

PDB

BioLiP

PDB CCD ID:

3RB

Number of entries in BioLiP:

Chemical formula:

C21 H24 O2

InChI:

InChI=1S/C21H24O2/c1-16(8-7-9-17(2)15-21(22)23)14-19-12-4-3-10-18-11-5-6-13-20(18)19/h5-9,11,13-15H,3-4,10,12H2,1-2H3,(H,22,23)/b9-7+,16-8-,17-15+,19-14+

InChIKey:

GVIXTTYIECEGAU-IVVJPBLYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)\C=C(\C=C\C=C(/C=C2/c1c(cccc1)CCCC2)C)C
CACTVS 3.385	CC(C=CC=C(C)C=C1CCCCc2ccccc12)=CC(O)=O
CACTVS 3.385	CC(/C=C/C=C(C)\C=C\1CCCCc2ccccc\12)=C\C(O)=O
OpenEye OEToolkits 1.7.6	C/C(=C\C(=O)O)/C=C/C=C(/C)\C=C\1/CCCCc2c1cccc2
OpenEye OEToolkits 1.7.6	CC(=CC(=O)O)C=CC=C(C)C=C1CCCCc2c1cccc2

Name:

(2E,4E,6Z,8E)-3,7-dimethyl-8-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylidene)octa-2,4,6-trienoic acid

ChEMBL:

CHEMBL3622719

ZINC:

ZINC000141931770

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).