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BioLiP

PDB CCD ID: 3CJ
Number of entries in BioLiP: 4
Chemical formula: C7 H10 N2 O S
InChI: InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
InChIKey: KNAHARQHSZJURB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CCCC1=CC(=O)NC(=S)N1
ACDLabs 12.01S=C1NC(=CC(=O)N1)CCC
Name:6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
ChEMBL: CHEMBL1518
DrugBank: DB00550
ZINC: ZINC000004640636
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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