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BioLiP

PDB CCD ID: QJG
Number of entries in BioLiP: 1
Chemical formula: C15 H13 F N2 O4
InChI: InChI=1S/C15H13FN2O4/c1-7-4-12(15(21)22)18(7)14(20)10-6-13(19)17-11-3-2-8(16)5-9(10)11/h2-3,5-7,12H,4H2,1H3,(H,17,19)(H,21,22)/t7-,12-/m0/s1
InChIKey: REGCRCQNLPXESK-MADCSZMMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1C[C@H](N1C(=O)c2cc(nc3c2cc(cc3)F)O)C(=O)O
CACTVS 3.385C[CH]1C[CH](N1C(=O)c2cc(O)nc3ccc(F)cc23)C(O)=O
OpenEye OEToolkits 2.0.7CC1CC(N1C(=O)c2cc(nc3c2cc(cc3)F)O)C(=O)O
ACDLabs 12.01OC(=O)C1CC(C)N1C(=O)c1cc(O)nc2ccc(F)cc21
CACTVS 3.385C[C@H]1C[C@H](N1C(=O)c2cc(O)nc3ccc(F)cc23)C(O)=O
Name:(2S,4S)-1-(6-fluoro-2-hydroxyquinoline-4-carbonyl)-4-methylazetidine-2-carboxylic acid
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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