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BioLiP

PDB CCD ID: EDF
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C(=O)N(c2ccc(cc2N1C(C)C)Nc3nccc(n3)c4ccccc4)C
CACTVS 3.385CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4ccccc4)cc12
OpenEye OEToolkits 2.0.7C[C@@H]1C(=O)N(c2ccc(cc2N1C(C)C)Nc3nccc(n3)c4ccccc4)C
CACTVS 3.385CC(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, 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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