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BioLiP

PDB CCD ID: S19
Number of entries in BioLiP: 2
Chemical formula: C17 H22 N6 O2
InChI: InChI=1S/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/m0/s1
InChIKey: KBPYMFSSFLOJPH-UONOGXRCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)Nc2c(cnc(n2)NC3CCOCC3N)C(=O)N
CACTVS 3.370Cc1ccc(Nc2nc(N[CH]3CCOC[CH]3N)ncc2C(N)=O)cc1
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)Nc2c(cnc(n2)N[C@@H]3CCOC[C@@H]3N)C(=O)N
ACDLabs 12.01O=C(N)c1c(nc(nc1)NC2CCOCC2N)Nc3ccc(cc3)C
CACTVS 3.370Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1
Name:2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide;
GSK143
ChEMBL: CHEMBL1835071
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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