BioLiP

PDB

BioLiP

PDB CCD ID:

9LT

Number of entries in BioLiP:

Chemical formula:

C22 H20 F N5 O3

InChI:

InChI=1S/C22H20FN5O3/c1-3-28-17-8-7-14(12-16(17)25-21(30)22(28)31)20(29)26-18(19-24-9-10-27(19)2)13-5-4-6-15(23)11-13/h4-12,18H,3H2,1-2H3,(H,25,30)(H,26,29)/t18-/m1/s1

InChIKey:

ORFTXHBAJDABTM-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N[C@H](c3cccc(F)c3)c4nccn4C
OpenEye OEToolkits 2.0.6	CCN1c2ccc(cc2NC(=O)C1=O)C(=O)N[C@H](c3cccc(c3)F)c4nccn4C
OpenEye OEToolkits 2.0.6	CCN1c2ccc(cc2NC(=O)C1=O)C(=O)NC(c3cccc(c3)F)c4nccn4C
CACTVS 3.385	CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N[CH](c3cccc(F)c3)c4nccn4C

Name:

1-ethyl-~{N}-[(~{R})-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-bis(oxidanylidene)-4~{H}-quinoxaline-6-carboxamide

ZINC:

ZINC000012575950

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).