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BioLiP

PDB CCD ID: P62
Number of entries in BioLiP: 1
Chemical formula: C16 H21 Cl N4 O S
InChI: InChI=1S/C16H21ClN4OS/c1-21(2)8-7-18-10-14-13(15(22)20-16(23)19-14)9-11-3-5-12(17)6-4-11/h3-6,18H,7-10H2,1-2H3,(H2,19,20,22,23)
InChIKey: BODROOXVZKSZLI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCNCC1=C(Cc2ccc(Cl)cc2)C(=NC(=S)N1)O
OpenEye OEToolkits 2.0.7CN(C)CCNCC1=C(C(=NC(=S)N1)O)Cc2ccc(cc2)Cl
Name:5-[(4-chlorophenyl)methyl]-6-[[2-(dimethylamino)ethylamino]methyl]-4-oxidanyl-1~{H}-pyrimidine-2-thione
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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