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BioLiP

PDB CCD ID: VOP
Number of entries in BioLiP: 4
Chemical formula: C23 H19 F N6 O3
InChI: InChI=1S/C23H19FN6O3/c1-13(33-21-9-14-7-16(24)3-4-18(14)28-23(21)25)17-10-19-15(11-27-30(19)12-22(31)32)8-20(17)29-6-2-5-26-29/h2-11,13H,12H2,1H3,(H2,25,28)(H,31,32)/t13-/m0/s1
InChIKey: WCNGWEDHZJYDQQ-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](Oc1cc2cc(F)ccc2nc1N)c3cc4n(CC(O)=O)ncc4cc3n5cccn5
ACDLabs 12.01c1c(c(cc2cnn(c12)CC(O)=O)n3nccc3)C(C)Oc4c(nc5c(c4)cc(cc5)F)N
CACTVS 3.385C[CH](Oc1cc2cc(F)ccc2nc1N)c3cc4n(CC(O)=O)ncc4cc3n5cccn5
OpenEye OEToolkits 2.0.7CC(c1cc2c(cc1n3cccn3)cnn2CC(=O)O)Oc4cc5cc(ccc5nc4N)F
OpenEye OEToolkits 2.0.7C[C@@H](c1cc2c(cc1n3cccn3)cnn2CC(=O)O)Oc4cc5cc(ccc5nc4N)F
Name:[6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)-1H-indazol-1-yl]acetic acid
ChEMBL: CHEMBL4778770
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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