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BioLiP

PDB CCD ID: QFO
Number of entries in BioLiP: 2
Chemical formula: C26 H34 F N7 O3 S
InChI: InChI=1S/C26H34FN7O3S/c1-16(2)19-10-30-24(34-12-17(13-34)14-38(4,36)37)20-11-29-23(9-18(19)20)31-22-5-7-28-25(32-22)33-8-6-21(35)26(3,27)15-33/h5,7,9-11,16-17,21,35H,6,8,12-15H2,1-4H3,(H,28,29,31,32)/t21-,26+/m1/s1
InChIKey: KBRHRZPPQDIMOA-RLWLMLJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1cnc(c2c1cc(nc2)Nc3ccnc(n3)N4CCC(C(C4)(C)F)O)N5CC(C5)CS(=O)(=O)C
ACDLabs 12.01CS(=O)(=O)CC1CN(C1)c1ncc(C(C)C)c2cc(ncc21)Nc1nc(ncc1)N1CCC(O)C(C)(F)C1
OpenEye OEToolkits 2.0.7CC(C)c1cnc(c2c1cc(nc2)Nc3ccnc(n3)N4CC[C@H]([C@@](C4)(C)F)O)N5CC(C5)CS(=O)(=O)C
CACTVS 3.385CC(C)c1cnc(N2CC(C2)C[S](C)(=O)=O)c3cnc(Nc4ccnc(n4)N5CC[CH](O)[C](C)(F)C5)cc13
CACTVS 3.385CC(C)c1cnc(N2CC(C2)C[S](C)(=O)=O)c3cnc(Nc4ccnc(n4)N5CC[C@@H](O)[C@@](C)(F)C5)cc13
Name:(3S,4R)-3-fluoro-1-(4-{[8-{3-[(methanesulfonyl)methyl]azetidin-1-yl}-5-(propan-2-yl)-2,7-naphthyridin-3-yl]amino}pyrimidin-2-yl)-3-methylpiperidin-4-ol
ChEMBL: CHEMBL5173517
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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