BioLiP

PDB

BioLiP

PDB CCD ID:

IIQ

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	CCCn1cc(C(=O)Nc2cc(NCCOC)c(cn2)C#N)c3nc(C=O)ccc13
OpenEye OEToolkits 2.0.7	CCCn1cc(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, Lydia 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).