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BioLiP

PDB CCD ID: 387
Number of entries in BioLiP: 1
Chemical formula: C17 H19 Cl2 N3 O2
InChI: InChI=1S/C17H19Cl2N3O2/c18-13-7-12(8-14(19)9-13)11-20-5-2-6-21-17(24)22-15-3-1-4-16(23)10-15/h1,3-4,7-10,20,23H,2,5-6,11H2,(H2,21,22,24)
InChIKey: GNDFIQUTHVHDAI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Oc1cccc(NC(=O)NCCCNCc2cc(Cl)cc(Cl)c2)c1
ACDLabs 12.01Clc1cc(cc(Cl)c1)CNCCCNC(=O)Nc2cccc(O)c2
OpenEye OEToolkits 1.7.2c1cc(cc(c1)O)NC(=O)NCCCNCc2cc(cc(c2)Cl)Cl
Name:1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphenyl)urea
ChEMBL: CHEMBL2159526
ZINC: ZINC000095580621
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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