BioLiP

PDB

BioLiP

PDB CCD ID:

EE9

Number of entries in BioLiP:

Chemical formula:

C26 H26 N6 O

InChI:

InChI=1S/C26H26N6O/c1-16(2)32-17(3)25(33)31(4)23-10-9-19(13-24(23)32)29-26-28-12-11-22(30-26)21-15-27-14-18-7-5-6-8-20(18)21/h5-17H,1-4H3,(H,28,29,30)/t17-/m1/s1

InChIKey:

SBOSVLRBKPEZMQ-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1C(=O)N(c2ccc(cc2N1C(C)C)Nc3nccc(n3)c4cncc5c4cccc5)C
CACTVS 3.385	CC(C)N1[C@H](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4cncc5ccccc45)cc12
CACTVS 3.385	CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4cncc5ccccc45)cc12
OpenEye OEToolkits 2.0.7	C[C@@H]1C(=O)N(c2ccc(cc2N1C(C)C)Nc3nccc(n3)c4cncc5c4cccc5)C

Name:

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

ChEMBL:

CHEMBL4742169

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).