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BioLiP

PDB CCD ID: JPR
Number of entries in BioLiP: 2
Chemical formula: C18 H24 Cl N3 O2 S
InChI: InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)
InChIKey: WEYNBWVKOYCCQT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN(C)Cc1oc(CSCCNC(=O)Nc2ccc(C)c(Cl)c2)cc1
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Cl)NC(=O)NCCSCc2ccc(o2)CN(C)C
ACDLabs 10.04Clc1c(ccc(c1)NC(=O)NCCSCc2oc(cc2)CN(C)C)C
Name:1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea
ChEMBL: CHEMBL497058
DrugBank: DB08027
ZINC: ZINC000003991695
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)(download the PDF file).
  • 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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