SEQ2FUN

BioLiP

PDB CCD ID: DCU
Number of entries in BioLiP: 2
Chemical formula: C32 H44 N4
InChI: InChI=1S/C32H43N4/c1-36(2,3)22-14-9-7-5-4-6-8-13-21-35-31-24-27(34)18-20-29(31)28-19-17-26(33)23-30(28)32(35)25-15-11-10-12-16-25/h10-12,15-20,23-24,34H,4-9,13-14,21-22,33H2,1-3H3/q+1/p+1
InChIKey: VMVDKYYLBXQMAD-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341C[N+](C)(C)CCCCCCCCCC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCCCCCCCCC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N
ACDLabs 10.04c4c3c1ccc(cc1c(c2ccccc2)[n+](c3cc(N)c4)CCCCCCCCCC[N+](C)(C)C)N
Name:3,8-DIAMINO-5,10'-(TRIMETHYLAMMONIUM)DECYL-6-PHENYL PHENANTHRIDINIUM;
DECIDIUM
ZINC: ZINC000015607914
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).