BioLiP

PDB

BioLiP

PDB CCD ID:

L94

Number of entries in BioLiP:

Chemical formula:

C18 H36 N6

InChI:

InChI=1S/C18H32N6/c1-23(2)13-5-11-21-17(19)15-7-9-16(10-8-15)18(20)22-12-6-14-24(3)4/h7-10H,5-6,11-14H2,1-4H3,(H2,19,21)(H2,20,22)/p+4

InChIKey:

QAWYYAYHHZQCLB-UHFFFAOYSA-R

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	C[NH+](C)CCC[NH+]=C(c1ccc(cc1)/C(=[NH+]/CCC[NH+](C)C)/N)N
ACDLabs 12.01	C(/c1ccc(C(/N)=[NH+]/CCC[NH+](C)C)cc1)(=[NH+]\CCC[NH+](C)C)N
OpenEye OEToolkits 1.7.2	C[NH+](C)CCC[NH+]=C(c1ccc(cc1)C(=[NH+]CCC[NH+](C)C)N)N
CACTVS 3.370	C[NH+](C)CCC[NH+]=C(N)c1ccc(cc1)C(N)=[NH+]CCC[NH+](C)C

Name:

N'-{(Z)-amino[4-(amino{[3-(dimethylammonio)propyl]iminio}methyl)phenyl]methylidene}-N,N-dimethylpropane-1,3-diaminium

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).