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BioLiP

PDB CCD ID: A1A1C
Number of entries in BioLiP: 2
Chemical formula: C21 H26 N8 O
InChI: InChI=1S/C21H26N8O/c1-5-9-28-13-23-26-20(28)16-7-6-8-18(24-16)29-12-15-14(21(29)30)10-19(27(3)4)25-17(15)11-22-2/h6-8,10,13,22H,5,9,11-12H2,1-4H3
InChIKey: XVKPIWUWUZOHIR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCn1cnnc1c2cccc(n2)N3Cc4c(cc(nc4CNC)N(C)C)C3=O
CACTVS 3.385CCCn1cnnc1c2cccc(n2)N3Cc4c(CNC)nc(cc4C3=O)N(C)C
ACDLabs 12.01CCCn1cnnc1c1cccc(n1)N1Cc2c(cc(nc2CNC)N(C)C)C1=O
Name:6-(dimethylamino)-4-[(methylamino)methyl]-2-[6-(4-propyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-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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