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BioLiP

PDB CCD ID: Y21
Number of entries in BioLiP: 4
Chemical formula: C20 H22 F N3 O4
InChI: InChI=1S/C20H22FN3O4/c1-10-9-28-17-15-11(6-13(19(26)27)18(25)24(10)15)7-14(21)16(17)23-5-2-12(8-23)20(22)3-4-20/h6-7,10,12H,2-5,8-9,22H2,1H3,(H,26,27)/t10-,12+/m0/s1
InChIKey: KUJKUYSIFHKKCZ-CMPLNLGQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1COc2c(N3CC[CH](C3)C4(N)CC4)c(F)cc5C=C(C(O)=O)C(=O)N1c25
OpenEye OEToolkits 2.0.7C[C@H]1COc2c3c(cc(c2N4CC[C@H](C4)C5(CC5)N)F)C=C(C(=O)N31)C(=O)O
OpenEye OEToolkits 2.0.7CC1COc2c3c(cc(c2N4CCC(C4)C5(CC5)N)F)C=C(C(=O)N31)C(=O)O
ACDLabs 12.01c1(cc4c5c(c1N2CCC(C2)C3(CC3)N)OCC(N5C(C(C(=O)O)=C4)=O)C)F
CACTVS 3.385C[C@H]1COc2c(N3CC[C@H](C3)C4(N)CC4)c(F)cc5C=C(C(O)=O)C(=O)N1c25
Name:(3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
ChEMBL: CHEMBL4856594
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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