BioLiP

PDB

BioLiP

PDB CCD ID:

EDF

Number of entries in BioLiP:

Chemical formula:

C23 H25 N5 O

InChI:

InChI=1S/C23H25N5O/c1-15(2)28-16(3)22(29)27(4)20-11-10-18(14-21(20)28)25-23-24-13-12-19(26-23)17-8-6-5-7-9-17/h5-16H,1-4H3,(H,24,25,26)/t16-/m1/s1

InChIKey:

KWZYVXCTSOTEMY-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1C(=O)N(c2ccc(cc2N1C(C)C)Nc3nccc(n3)c4ccccc4)C
CACTVS 3.385	CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4ccccc4)cc12
OpenEye OEToolkits 2.0.7	C[C@@H]1C(=O)N(c2ccc(cc2N1C(C)C)Nc3nccc(n3)c4ccccc4)C
CACTVS 3.385	CC(C)N1[C@H](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4ccccc4)cc12

Name:

(3~{R})-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3~{H}-quinoxalin-2-one

ChEMBL:

CHEMBL4748851

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).