BioLiP

PDB

BioLiP

PDB CCD ID:

RNE

Number of entries in BioLiP:

Chemical formula:

C20 H31 N

InChI:

InChI=1S/C20H31N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13H,7,10,14-15,21H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

InChIKey:

ILYSIVSSNXQZQG-OVSJKPMPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCN)C)C
CACTVS 3.385	CC(=C/CN)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
OpenEye OEToolkits 2.0.4	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CN)/C)/C
CACTVS 3.385	CC(=CCN)C=CC=C(C)C=CC1=C(C)CCCC1(C)C

Name:

(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine

ChEMBL:

CHEMBL4566718

ZINC:

ZINC000031976594

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).