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BioLiP

PDB CCD ID: 1UV
Number of entries in BioLiP: 0
Chemical formula: C19 H20 F N3 O4
InChI: InChI=1S/C19H20FN3O4/c20-13-5-10-16(23(9-1-2-9)6-11(18(10)24)19(25)26)12-7-27-8-15-14(21)3-4-22(15)17(12)13/h5-6,9,14-15H,1-4,7-8,21H2,(H,25,26)/t14-,15-/m1/s1
InChIKey: DXDXKLSOWWPCNV-HUUCEWRRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[CH]1CCN2[CH]1COCc3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O
CACTVS 3.370N[C@@H]1CCN2[C@@H]1COCc3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O
ACDLabs 12.01O=C(O)C4=CN(c3c2c(N1CCC(N)C1COC2)c(F)cc3C4=O)C5CC5
OpenEye OEToolkits 1.7.6c1c2c(c3c(c1F)N4CC[C@H]([C@H]4COC3)N)N(C=C(C2=O)C(=O)O)C5CC5
OpenEye OEToolkits 1.7.6c1c2c(c3c(c1F)N4CCC(C4COC3)N)N(C=C(C2=O)C(=O)O)C5CC5
Name:(3aS,4R)-4-amino-13-cyclopropyl-8-fluoro-10-oxo-3a,4,5,6,10,13-hexahydro-1H,3H-pyrrolo[2',1':3,4][1,4]oxazepino[5,6-h]quinoline-11-carboxylic acid
ChEMBL: CHEMBL4637365
ZINC: ZINC000113151286
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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