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BioLiP

PDB CCD ID: 4Y2
Number of entries in BioLiP: 2
Chemical formula: C14 H17 Cl N4 S
InChI: InChI=1S/C14H17ClN4S/c1-7-12(15)18-14(10-4-5-10)19-13(7)16-6-11-8(2)17-9(3)20-11/h10H,4-6H2,1-3H3,(H,16,18,19)
InChIKey: BKAQDKUFAULKQY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1sc(CNc2nc(nc(Cl)c2C)C3CC3)c(C)n1
ACDLabs 12.01c2(NCc1c(nc(C)s1)C)c(C)c(Cl)nc(n2)C3CC3
OpenEye OEToolkits 1.9.2Cc1c(nc(nc1Cl)C2CC2)NCc3c(nc(s3)C)C
Name:6-chloro-2-cyclopropyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine
ChEMBL: CHEMBL3622879
ZINC: ZINC000263620271
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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