BioLiP

PDB

BioLiP

PDB CCD ID:

9GJ

Number of entries in BioLiP:

Chemical formula:

C19 H18 F4 N4 O5

InChI:

InChI=1S/C19H18F4N4O5/c1-30-9-14(10-3-4-15(12(20)5-10)32-19(21,22)23)26-18(29)27-8-16(28)25-13-6-11(31-2)7-24-17(13)27/h3-7,14H,8-9H2,1-2H3,(H,25,28)(H,26,29)/t14-/m1/s1

InChIKey:

AWJSRXUQLSPAOI-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COC[C@H](c1ccc(c(c1)F)OC(F)(F)F)NC(=O)N2CC(=O)Nc3c2ncc(c3)OC
OpenEye OEToolkits 2.0.6	COCC(c1ccc(c(c1)F)OC(F)(F)F)NC(=O)N2CC(=O)Nc3c2ncc(c3)OC
CACTVS 3.385	COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc12)c3ccc(OC(F)(F)F)c(F)c3
ACDLabs 12.01	n1cc(cc2NC(=O)CN(c12)C(NC(c3cc(c(cc3)OC(F)(F)F)F)COC)=O)OC
CACTVS 3.385	COC[CH](NC(=O)N1CC(=O)Nc2cc(OC)cnc12)c3ccc(OC(F)(F)F)c(F)c3

Name:

N-{(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide

ChEMBL:

CHEMBL4060569

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).