SEQ2FUN

BioLiP

PDB CCD ID: BBA
Number of entries in BioLiP: 4
Chemical formula: C23 H28 N4 O
InChI: InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20-/m0/s1
InChIKey: BXYGSMRTHHSAHZ-PMACEKPBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CC2CCCCC(C2=O)Cc3ccc(cc3)C(=N)N)C(=N)N
CACTVS 3.341NC(=N)c1ccc(C[CH]2CCCC[CH](Cc3ccc(cc3)C(N)=N)C2=O)cc1
ACDLabs 10.04O=C1C(CCCCC1Cc2ccc(C(=[N@H])N)cc2)Cc3ccc(C(=[N@H])N)cc3
CACTVS 3.341NC(=N)c1ccc(C[C@@H]2CCCC[C@@H](Cc3ccc(cc3)C(N)=N)C2=O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H]2CCCC[C@H](C2=O)Cc3ccc(cc3)C(=N)N)C(=N)N
Name:2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE;
BIS-BENZAMIDINE
DrugBank: DB02081
ZINC: ZINC000012501570
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).