SEQ2FUN

BioLiP

PDB CCD ID: C13
Number of entries in BioLiP: 1
Chemical formula: C17 H19 Cl2 N3 O
InChI: InChI=1S/C17H19Cl2N3O/c18-14-9-13(10-15(19)11-14)12-20-7-4-8-21-17(23)22-16-5-2-1-3-6-16/h1-3,5-6,9-11,20H,4,7-8,12H2,(H2,21,22,23)
InChIKey: FFIHIYODYIKHMJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc(cc(Cl)c1)CNCCCNC(=O)Nc2ccccc2
CACTVS 3.370Clc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1
OpenEye OEToolkits 1.7.2c1ccc(cc1)NC(=O)NCCCNCc2cc(cc(c2)Cl)Cl
Name:1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea
ChEMBL: CHEMBL2159512
ZINC: ZINC000095572027

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).