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BioLiP

PDB CCD ID: L94
Number of entries in BioLiP: 0
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.2C[NH+](C)CCC[NH+]=C(c1ccc(cc1)/C(=[NH+]/CCC[NH+](C)C)/N)N
ACDLabs 12.01C(/c1ccc(C(/N)=[NH+]/CCC[NH+](C)C)cc1)(=[NH+]\CCC[NH+](C)C)N
OpenEye OEToolkits 1.7.2C[NH+](C)CCC[NH+]=C(c1ccc(cc1)C(=[NH+]CCC[NH+](C)C)N)N
CACTVS 3.370C[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, Peter L 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).

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