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BioLiP

PDB CCD ID: MFX
Number of entries in BioLiP: 7
Chemical formula: C21 H24 F N3 O4
InChI: InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1
InChIKey: FABPRXSRWADJSP-MEDUHNTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(O)=O
CACTVS 3.341COc1c(N2C[CH]3CCCN[CH]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(O)=O
ACDLabs 10.04Fc2cc1C(=O)C(C(=O)O)=CN(c1c(OC)c2N4CC3CCCNC3C4)C5CC5
OpenEye OEToolkits 1.5.0COc1c2c(cc(c1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O
OpenEye OEToolkits 1.5.0COc1c2c(cc(c1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O
Name:1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;
moxifloxacin
ChEMBL: CHEMBL32
DrugBank: DB00218
ZINC: ZINC000003826253
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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