SEQ2FUN

BioLiP

PDB CCD ID: A1LV5
Number of entries in BioLiP: 2
Chemical formula: C20 H26 Cl2 N10
InChI: InChI=1S/C20H26Cl2N10/c21-13-3-7-15(8-4-13)29-19(25)31-17(23)27-11-1-2-12-28-18(24)32-20(26)30-16-9-5-14(22)6-10-16/h3-10H,1-2,11-12H2,(H5,23,25,27,29,31)(H5,24,26,28,30,32)
InChIKey: LOQFOZRLPPGNQV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=N)NC(=N)NCCCCNC(=N)NC(=N)Nc2ccc(cc2)Cl)Cl
OpenEye OEToolkits 2.0.7[H]/N=C(\N/C(=N/[H])/Nc1ccc(cc1)Cl)/NCCCCN/C(=N/[H])/N/C(=N/[H])/Nc2ccc(cc2)Cl
CACTVS 3.385Clc1ccc(NC(=N)NC(=N)NCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1
Name:1-(4-chlorophenyl)-3-[~{N}-[4-[[~{N}-[~{N}-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]butyl]carbamimidoyl]guanidine
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).