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BioLiP

PDB CCD ID: 1JX
Number of entries in BioLiP: 2
Chemical formula: C8 H9 N3 O
InChI: InChI=1S/C8H9N3O/c1-5-8(12)11-7-6(10-5)3-2-4-9-7/h2-5,10H,1H3,(H,9,11,12)/t5-/m1/s1
InChIKey: XMOQIVFMYHKHRR-RXMQYKEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1C(=O)Nc2c(cccn2)N1
CACTVS 3.370C[CH]1Nc2cccnc2NC1=O
CACTVS 3.370C[C@H]1Nc2cccnc2NC1=O
OpenEye OEToolkits 1.7.6C[C@@H]1C(=O)Nc2c(cccn2)N1
ACDLabs 12.01O=C2Nc1ncccc1NC2C
Name:(2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one
ChEMBL: CHEMBL3984982
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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