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BioLiP

PDB CCD ID: 14K
Number of entries in BioLiP: 1
Chemical formula: C22 H28 F N9 O3 S
InChI: InChI=1S/C22H28FN9O3S/c1-13(31-5-7-32(8-6-31)36(4,33)34)15-9-17(20-27-14(2)28-22(24)30-20)19(25-11-15)29-16-10-18(23)21(35-3)26-12-16/h9-13H,5-8H2,1-4H3,(H,25,29)(H2,24,27,28,30)/t13-/m1/s1
InChIKey: KUGIFHQBIIHRIZ-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ncc(Nc2ncc(cc2c3nc(C)nc(N)n3)[CH](C)N4CCN(CC4)[S](C)(=O)=O)cc1F
OpenEye OEToolkits 1.7.6Cc1nc(nc(n1)N)c2cc(cnc2Nc3cc(c(nc3)OC)F)C(C)N4CCN(CC4)S(=O)(=O)C
OpenEye OEToolkits 1.7.6Cc1nc(nc(n1)N)c2cc(cnc2Nc3cc(c(nc3)OC)F)[C@@H](C)N4CCN(CC4)S(=O)(=O)C
ACDLabs 12.01O=S(=O)(N4CCN(C(c2cc(c1nc(nc(n1)N)C)c(nc2)Nc3cc(F)c(OC)nc3)C)CC4)C
CACTVS 3.370COc1ncc(Nc2ncc(cc2c3nc(C)nc(N)n3)[C@@H](C)N4CCN(CC4)[S](C)(=O)=O)cc1F
Name:4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-[4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
ChEMBL: CHEMBL2170081
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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