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BioLiP

PDB CCD ID: 6XW
Number of entries in BioLiP: 1
Chemical formula: C25 H32 N6 O4 S
InChI: InChI=1S/C25H32N6O4S/c1-15-8-19-20(17-9-18(26)11-28-10-17)12-29-24(23(19)31-25(15)32)30-21-2-5-27-13-22(21)35-14-16-3-6-36(33,34)7-4-16/h8-12,16,21-22,27H,2-7,13-14,26H2,1H3,(H,29,30)(H,31,32)/t21-,22-/m1/s1
InChIKey: BTPIXSXGFYUFSV-FGZHOGPDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=Cc2c(NC1=O)c(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O)(=O)CC4)ncc2c5cncc(N)c5
OpenEye OEToolkits 2.0.5CC1=Cc2c(cnc(c2NC1=O)NC3CCNCC3OCC4CCS(=O)(=O)CC4)c5cc(cnc5)N
OpenEye OEToolkits 2.0.5CC1=Cc2c(cnc(c2NC1=O)N[C@@H]3CCNC[C@H]3OCC4CCS(=O)(=O)CC4)c5cc(cnc5)N
CACTVS 3.385CC1=Cc2c(NC1=O)c(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)ncc2c5cncc(N)c5
Name:5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one
ZINC: ZINC000584904915
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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