BioLiP

PDB

BioLiP

PDB CCD ID:

VOM

Number of entries in BioLiP:

Chemical formula:

C21 H18 F N5 O2

InChI:

InChI=1S/C21H18FN5O2/c1-12(16-11-15(22)4-6-18(16)27-8-2-7-25-27)29-19-10-14-9-13(21(24)28)3-5-17(14)26-20(19)23/h2-12H,1H3,(H2,23,26)(H2,24,28)/t12-/m0/s1

InChIKey:

NWHCWMITPAFCOH-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](Oc1cc2cc(ccc2nc1N)C(N)=O)c3cc(F)ccc3n4cccn4
ACDLabs 12.01	c1c(c(ccc1F)n2nccc2)C(Oc4c(nc3c(cc(cc3)C(N)=O)c4)N)C
OpenEye OEToolkits 2.0.7	C[C@@H](c1cc(ccc1n2cccn2)F)Oc3cc4cc(ccc4nc3N)C(=O)N
CACTVS 3.385	C[C@H](Oc1cc2cc(ccc2nc1N)C(N)=O)c3cc(F)ccc3n4cccn4
OpenEye OEToolkits 2.0.7	CC(c1cc(ccc1n2cccn2)F)Oc3cc4cc(ccc4nc3N)C(=O)N

Name:

2-amino-3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}quinoline-6-carboxamide

ChEMBL:

CHEMBL4783261

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).