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BioLiP

PDB CCD ID: 5T8
Number of entries in BioLiP: 1
Chemical formula: C20 H19 Cl N4 O
InChI: InChI=1S/C20H19ClN4O/c1-20(12-26-11-18(22)25-20)14-5-3-6-16(9-14)24-17-7-2-4-13-8-15(21)10-23-19(13)17/h2-10,24H,11-12H2,1H3,(H2,22,25)/t20-/m0/s1
InChIKey: MISZEAYFRRVHET-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@]1(COCC(=N1)N)c2cccc(Nc3cccc4cc(Cl)cnc34)c2
CACTVS 3.385C[C]1(COCC(=N1)N)c2cccc(Nc3cccc4cc(Cl)cnc34)c2
OpenEye OEToolkits 2.0.4C[C@]1(COCC(=N1)N)c2cccc(c2)Nc3cccc4c3ncc(c4)Cl
OpenEye OEToolkits 2.0.4CC1(COCC(=N1)N)c2cccc(c2)Nc3cccc4c3ncc(c4)Cl
Name:(5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
ZINC: ZINC000143167102
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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