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BioLiP

PDB CCD ID: VUD
Number of entries in BioLiP: 2
Chemical formula: C19 H16 F N5 O2
InChI: InChI=1S/C19H16FN5O2/c1-11(18-15(5-6-17(26)24-18)25-8-2-7-22-25)27-16-10-12-9-13(20)3-4-14(12)23-19(16)21/h2-11H,1H3,(H2,21,23)(H,24,26)/t11-/m0/s1
InChIKey: CLEFVPILGAPOTG-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C1=C(C=CC(=O)N1)n2cccn2)Oc3cc4cc(ccc4nc3N)F
OpenEye OEToolkits 2.0.7C[C@@H](C1=C(C=CC(=O)N1)n2cccn2)Oc3cc4cc(ccc4nc3N)F
ACDLabs 12.01C3(=C(C(Oc2c(nc1c(cc(cc1)F)c2)N)C)NC(=O)C=C3)n4nccc4
CACTVS 3.385C[CH](Oc1cc2cc(F)ccc2nc1N)C3=C(C=CC(=O)N3)n4cccn4
CACTVS 3.385C[C@H](Oc1cc2cc(F)ccc2nc1N)C3=C(C=CC(=O)N3)n4cccn4
Name:6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)pyridin-2(1H)-one
ChEMBL: CHEMBL4650304
DrugBank: DB18122
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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