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BioLiP

PDB CCD ID: 54Q
Number of entries in BioLiP: 2
Chemical formula: C17 H18 N4 O6
InChI: InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1
InChIKey: DJZPHYIXNUOVJU-VYUIOLGVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CN2[CH]([CH](C)O1)C3(Cc4cc(ccc24)[N+]([O-])=O)C(=O)NC(=O)NC3=O
OpenEye OEToolkits 1.9.2C[C@@H]1CN2c3ccc(cc3CC4([C@H]2[C@@H](O1)C)C(=O)NC(=O)NC4=O)[N+](=O)[O-]
ACDLabs 12.01O=[N+](c1ccc2c(c1)CC4(C3N2CC(C)OC3C)C(=O)NC(NC4=O)=O)[O-]
OpenEye OEToolkits 1.9.2CC1CN2c3ccc(cc3CC4(C2C(O1)C)C(=O)NC(=O)NC4=O)[N+](=O)[O-]
CACTVS 3.385C[C@@H]1CN2[C@H]([C@H](C)O1)C3(Cc4cc(ccc24)[N+]([O-])=O)C(=O)NC(=O)NC3=O
Name:(2R,4S,4aS)-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
ChEMBL: CHEMBL1276314
ZINC: ZINC000003943078
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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