BioLiP

PDB

BioLiP

PDB CCD ID:

VUD

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C1=C(C=CC(=O)N1)n2cccn2)Oc3cc4cc(ccc4nc3N)F
OpenEye OEToolkits 2.0.7	C[C@@H](C1=C(C=CC(=O)N1)n2cccn2)Oc3cc4cc(ccc4nc3N)F
ACDLabs 12.01	C3(=C(C(Oc2c(nc1c(cc(cc1)F)c2)N)C)NC(=O)C=C3)n4nccc4
CACTVS 3.385	C[CH](Oc1cc2cc(F)ccc2nc1N)C3=C(C=CC(=O)N3)n4cccn4
CACTVS 3.385	C[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, Lydia 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).