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BioLiP

PDB CCD ID: USL
Number of entries in BioLiP: 2
Chemical formula: C23 H24 F N3 O9
InChI: InChI=1S/C23H24FN3O9/c24-13-7-11-14(27(10-1-2-10)9-12(16(11)28)22(32)33)8-15(13)25-3-5-26(6-4-25)21-19(31)17(29)18(30)20(36-21)23(34)35/h3,5,7-10,17-21,29-31H,1-2,4,6H2,(H,32,33)(H,34,35)/t17-,18-,19+,20-,21+/m0/s1
InChIKey: CWGBMWFHBQHVMG-JRSUCEMESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C1=CN(C2CC2)c2cc(c(F)cc2C1=O)N1CCN(C=C1)C1OC(C(O)C(O)C1O)C(=O)O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)N2CCN(C=C2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5
CACTVS 3.385O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)N2CCN(C=C2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5
OpenEye OEToolkits 2.0.7c1c2c(cc(c1F)N3CCN(C=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)N(C=C(C2=O)C(=O)O)C5CC5
OpenEye OEToolkits 2.0.7c1c2c(cc(c1F)N3CCN(C=C3)C4C(C(C(C(O4)C(=O)O)O)O)O)N(C=C(C2=O)C(=O)O)C5CC5
Name:3-carboxy-1-cyclopropyl-6-fluoro-7-(4-beta-D-glucopyranuronosyl-3,4-dihydropyrazin-1(2H)-yl)-4-oxo-1,4-dihydroquinoline
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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