SEQ2FUN

BioLiP

PDB CCD ID: 43E
Number of entries in BioLiP: 5
Chemical formula: C15 H17 Cl2 N3 O S
InChI: InChI=1S/C15H17Cl2N3OS/c16-12-6-11(7-13(17)8-12)9-18-3-1-4-19-15(21)20-14-2-5-22-10-14/h2,5-8,10,18H,1,3-4,9H2,(H2,19,20,21)
InChIKey: DGBJLEREWKGWML-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cscc1NC(=O)NCCCNCc2cc(cc(c2)Cl)Cl
ACDLabs 12.01O=C(NCCCNCc1cc(Cl)cc(Cl)c1)Nc2ccsc2
CACTVS 3.370Clc1cc(Cl)cc(CNCCCNC(=O)Nc2cscc2)c1
Name:1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea
ChEMBL: CHEMBL2159535
ZINC: ZINC000095580149
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).