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BioLiP

PDB CCD ID: 44F
Number of entries in BioLiP: 1
Chemical formula: C16 H20 Cl N3 O2 S
InChI: InChI=1S/C16H20ClN3O2S/c1-22-15-8-12(7-13(17)9-15)10-18-4-2-5-19-16(21)20-14-3-6-23-11-14/h3,6-9,11,18H,2,4-5,10H2,1H3,(H2,19,20,21)
InChIKey: FARFGOOSWAQYQX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1cc(Cl)cc(CNCCCNC(=O)Nc2cscc2)c1
OpenEye OEToolkits 1.7.2COc1cc(cc(c1)Cl)CNCCCNC(=O)Nc2ccsc2
ACDLabs 12.01O=C(NCCCNCc1cc(OC)cc(Cl)c1)Nc2ccsc2
Name:1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-thiophen-3-ylurea
ChEMBL: CHEMBL2159536
ZINC: ZINC000095580635
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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