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BioLiP Library

PDB CCD ID: 4Y1
Number of entries in BioLiP: 1
Chemical formula: C18 H20 Cl N5 O S
InChI: InChI=1S/C18H20ClN5OS/c1-11-16(19)23-18(25-9-7-14-6-4-5-8-20-14)24-17(11)21-10-15-12(2)22-13(3)26-15/h4-6,8H,7,9-10H2,1-3H3,(H,21,23,24)
InChIKey: SAFPHTULZQIFPO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(nc(nc1Cl)OCCc2ccccn2)NCc3c(nc(s3)C)C
CACTVS 3.385Cc1sc(CNc2nc(OCCc3ccccn3)nc(Cl)c2C)c(C)n1
ACDLabs 12.01c1(nc(nc(Cl)c1C)OCCc2ncccc2)NCc3c(nc(C)s3)C
Name:6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(pyridin-2-yl)ethoxy]pyrimidin-4-amine
ChEMBL: CHEMBL3622894
ZINC: ZINC000114805762
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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