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BioLiP

PDB CCD ID: EE9
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C(=O)N(c2ccc(cc2N1C(C)C)Nc3nccc(n3)c4cncc5c4cccc5)C
CACTVS 3.385CC(C)N1[C@H](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4cncc5ccccc45)cc12
CACTVS 3.385CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4cncc5ccccc45)cc12
OpenEye OEToolkits 2.0.7C[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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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