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BioLiP Library

PDB CCD ID: AF5
Number of entries in BioLiP: 0
Chemical formula: C20 H20 F N3 O3
InChI: InChI=1S/C20H20FN3O3/c21-14-8-12-17(24(10-4-5-10)9-13(19(12)25)20(26)27)11-2-1-3-16-15(22)6-7-23(16)18(11)14/h1-2,8-10,15-16H,3-7,22H2,(H,26,27)/t15-,16-/m1/s1
InChIKey: KZNQXATUOHSRHR-HZPDHXFCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c2c(c3c(c1F)N4CCC(C4CC=C3)N)N(C=C(C2=O)C(=O)O)C5CC5
ACDLabs 12.01O=C(O)C3=CN(c2c1C=CCC4N(c1c(F)cc2C3=O)CCC4N)C5CC5
OpenEye OEToolkits 1.7.6c1c2c(c3c(c1F)N4CC[C@H]([C@H]4CC=C3)N)N(C=C(C2=O)C(=O)O)C5CC5
CACTVS 3.385N[CH]1CCN2[CH]1CC=Cc3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O
CACTVS 3.385N[C@@H]1CCN2[C@@H]1CC=Cc3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O
Name:(7aR,8R)-8-amino-4-cyclopropyl-12-fluoro-1-oxo-4,7,7a,8,9,10-hexahydro-1H-pyrrolo[1',2':1,7]azepino[2,3-h]quinoline-2-carboxylic acid
ChEMBL: CHEMBL4642209
ZINC: ZINC000113154951
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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