BioLiP

PDB

BioLiP

PDB CCD ID:

A1ATH

Number of entries in BioLiP:

Chemical formula:

C22 H19 F3 N4 O3

InChI:

InChI=1S/C22H19F3N4O3/c23-22(24,25)13-3-1-12(2-4-13)19-11-31-6-5-29(19)21(30)17-7-14-15-9-32-10-16(15)20(26)28-18(14)8-27-17/h1-4,7-8,19H,5-6,9-11H2,(H2,26,28)/t19-/m1/s1

InChIKey:

BFEBTMFPRJPBTK-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2COCCN2C(=O)c3cc4c(cn3)nc(c5c4COC5)N)C(F)(F)F
CACTVS 3.385	Nc1nc2cnc(cc2c3COCc13)C(=O)N4CCOC[C@@H]4c5ccc(cc5)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(ccc1[C@H]2COCCN2C(=O)c3cc4c(cn3)nc(c5c4COC5)N)C(F)(F)F
CACTVS 3.385	Nc1nc2cnc(cc2c3COCc13)C(=O)N4CCOC[CH]4c5ccc(cc5)C(F)(F)F
ACDLabs 12.01	O=C(N1CCOCC1c1ccc(cc1)C(F)(F)F)c1cc2c3COCc3c(N)nc2cn1

Name:

(4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl){(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl}methanone

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).