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BioLiP

PDB CCD ID: 0QQ
Number of entries in BioLiP: 2
Chemical formula: C20 H20 F2 N4 O3 S
InChI: InChI=1S/C20H20F2N4O3S/c1-10-17(22)20(2,26-19(23)30-10)12-7-11(3-4-13(12)21)25-18(27)14-8-15-16(9-24-14)29-6-5-28-15/h3-4,7-10,17H,5-6H2,1-2H3,(H2,23,26)(H,25,27)/t10-,17+,20-/m1/s1
InChIKey: LQVIUEMPEFSVOL-CPRIZNHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H]([C@@](N=C(S1)N)(C)c2cc(ccc2F)NC(=O)c3cc4c(cn3)OCCO4)F
CACTVS 3.385C[CH]1SC(=N[C](C)([CH]1F)c2cc(NC(=O)c3cc4OCCOc4cn3)ccc2F)N
OpenEye OEToolkits 2.0.7CC1C(C(N=C(S1)N)(C)c2cc(ccc2F)NC(=O)c3cc4c(cn3)OCCO4)F
CACTVS 3.385C[C@H]1SC(=N[C@@](C)([C@H]1F)c2cc(NC(=O)c3cc4OCCOc4cn3)ccc2F)N
Name:N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
ChEMBL: CHEMBL5075689
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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