BioLiP

PDB

BioLiP

PDB CCD ID:

AZE

Number of entries in BioLiP:

Chemical formula:

C20 H30

InChI:

InChI=1S/C20H30/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-11,13-14H,9,12,15H2,1-6H3/b10-8+,14-13+,16-7+,17-11+

InChIKey:

IDMGVRDNZFQORW-JWBAUCAFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(CCCC1(C)C)C
CACTVS 3.341	CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
OpenEye OEToolkits 1.5.0	CC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C
CACTVS 3.341	C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
ACDLabs 10.04	C(/C1=C(CCCC1(C)C)C)=C\C(=C\C=C\C(=C\C)C)C

Name:

ALL-TRANS AXEROPHTHENE

ChEMBL:

CHEMBL67791

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).