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BioLiP

PDB CCD ID: 8F6
Number of entries in BioLiP: 1
Chemical formula: C21 H25 N3 O
InChI: InChI=1S/C21H25N3O/c1-14(16-7-5-4-6-8-16)22-17-9-12-19-20(13-17)24(18-10-11-18)15(2)21(25)23(19)3/h4-9,12-15,18,22H,10-11H2,1-3H3/t14-,15-/m1/s1
InChIKey: YJXOISPYJORRTP-HUUCEWRRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](Nc1ccc2N(C)C(=O)[C@@H](C)N(C3CC3)c2c1)c4ccccc4
OpenEye OEToolkits 2.0.6C[C@@H]1C(=O)N(c2ccc(cc2N1C3CC3)N[C@H](C)c4ccccc4)C
CACTVS 3.385C[CH](Nc1ccc2N(C)C(=O)[CH](C)N(C3CC3)c2c1)c4ccccc4
OpenEye OEToolkits 2.0.6CC1C(=O)N(c2ccc(cc2N1C3CC3)NC(C)c4ccccc4)C
Name:(3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{R})-1-phenylethyl]amino]-3~{H}-quinoxalin-2-one
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).
  • 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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