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BioLiP

PDB CCD ID: 5T7
Number of entries in BioLiP: 1
Chemical formula: C18 H17 Cl F2 N4 O2
InChI: InChI=1S/C18H17ClF2N4O2/c1-17(18(20,21)8-27-16(22)25-17)12-6-11(12)15(26)24-13-4-2-3-9-5-10(19)7-23-14(9)13/h2-5,7,11-12H,6,8H2,1H3,(H2,22,25)(H,24,26)/t11-,12-,17-/m1/s1
InChIKey: FPQSTKSVKJAHKE-PSTGCABASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@]1(N=C(N)OCC1(F)F)[C@@H]2C[C@H]2C(=O)Nc3cccc4cc(Cl)cnc34
CACTVS 3.385C[C]1(N=C(N)OCC1(F)F)[CH]2C[CH]2C(=O)Nc3cccc4cc(Cl)cnc34
OpenEye OEToolkits 2.0.4C[C@]1(C(COC(=N1)N)(F)F)[C@@H]2C[C@H]2C(=O)Nc3cccc4c3ncc(c4)Cl
OpenEye OEToolkits 2.0.4CC1(C(COC(=N1)N)(F)F)C2CC2C(=O)Nc3cccc4c3ncc(c4)Cl
Name:(1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide
ZINC: ZINC000143823950
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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