BioLiP

PDB

BioLiP

PDB CCD ID:

SQA

Number of entries in BioLiP:

Chemical formula:

C29 H51 N

InChI:

InChI=1S/C29H51N/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7)8/h15-17,21-22H,9-14,18-20,23-24H2,1-8H3/b26-16+,27-17+,28-21+,29-22+

InChIKey:

OBYAAZRQFIVRJS-GUUMBNHASA-N

SMILES:

Software	SMILES
ACDLabs 10.04	C(=C(/CCCN(C)C)C)\CCC(=C/CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)/C
OpenEye OEToolkits 1.5.0	CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCCN(C)C)C)C)C
CACTVS 3.341	CN(C)CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C
CACTVS 3.341	CN(C)CCC\C(C)=C\CC\C(C)=C\CC\C=C(C)\CC\C=C(C)\CCC=C(C)C
OpenEye OEToolkits 1.5.0	CC(=CCC/C(=C/CC/C(=C/CC\C=C(/C)\CC\C=C(/C)\CCCN(C)C)/C)/C)C

Name:

2-AZASQUALENE;
(4E,8E,12Z,16Z)-N,N,4,8,13,17,21-HEPTAMETHYLDOCOSA-4,8,12,16,20-PENTAEN-1-AMINE

DrugBank:

DB03874

ZINC:

ZINC000005158550

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).