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BioLiP

PDB CCD ID: IIQ
Number of entries in BioLiP: 1
Chemical formula: C21 H22 N6 O3
InChI: InChI=1S/C21H22N6O3/c1-3-7-27-12-16(20-18(27)5-4-15(13-28)25-20)21(29)26-19-9-17(23-6-8-30-2)14(10-22)11-24-19/h4-5,9,11-13H,3,6-8H2,1-2H3,(H2,23,24,26,29)
InChIKey: VENQMPULOCFARJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCn1cc(C(=O)Nc2cc(NCCOC)c(cn2)C#N)c3nc(C=O)ccc13
OpenEye OEToolkits 2.0.7CCCn1cc(c2c1ccc(n2)C=O)C(=O)Nc3cc(c(cn3)C#N)NCCOC
Name:~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-propyl-pyrrolo[3,2-b]pyridine-3-carboxamide
ChEMBL: CHEMBL5220465
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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