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BioLiP

PDB CCD ID: W7W
Number of entries in BioLiP: 1
Chemical formula: C23 H28 F2 N8 O3 S
InChI: InChI=1S/C23H28F2N8O3S/c1-3-14(2)30-18-10-21(28-12-17(18)23(34)27-8-6-19(24)25)31-20-7-9-26-22(32-20)15-11-29-33(13-15)37(35,36)16-4-5-16/h7,9-14,16,19H,3-6,8H2,1-2H3,(H,27,34)(H2,26,28,30,31,32)/t14-/m0/s1
InChIKey: MXDOLPJSGCLVEB-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](C)Nc1cc(Nc2ccnc(n2)c3cnn(c3)[S](=O)(=O)C4CC4)ncc1C(=O)NCCC(F)F
CACTVS 3.385CC[C@H](C)Nc1cc(Nc2ccnc(n2)c3cnn(c3)[S](=O)(=O)C4CC4)ncc1C(=O)NCCC(F)F
OpenEye OEToolkits 2.0.7CCC(C)Nc1cc(ncc1C(=O)NCCC(F)F)Nc2ccnc(n2)c3cnn(c3)S(=O)(=O)C4CC4
OpenEye OEToolkits 2.0.7CC[C@H](C)Nc1cc(ncc1C(=O)NCCC(F)F)Nc2ccnc(n2)c3cnn(c3)S(=O)(=O)C4CC4
Name:~{N}-[3,3-bis(fluoranyl)propyl]-4-[[(2~{S})-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyridine-3-carboxamide
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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