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BioLiP

PDB CCD ID: K2G
Number of entries in BioLiP: 13
Chemical formula: C8 H10 Cl N3 O
InChI: InChI=1S/C8H10ClN3O/c1-4(2)8-11-3-5(9)6(12-8)7(10)13/h3-4H,1-2H3,(H2,10,13)
InChIKey: PCWKLVQVDIXCTG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(c(cnc1C(C)C)Cl)C(=O)N
OpenEye OEToolkits 2.0.6CC(C)c1ncc(c(n1)C(=O)N)Cl
CACTVS 3.385CC(C)c1ncc(Cl)c(n1)C(N)=O
Name:5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide
ZINC: ZINC000050121209
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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