BioLiP

PDB

BioLiP

PDB CCD ID:

QGI

Number of entries in BioLiP:

Chemical formula:

C18 H20 N4 O2

InChI:

InChI=1S/C18H20N4O2/c1-8-5-6-13(23)10(3)15(8)22-16(19)14(17(20)24)12-7-9(2)11(4)21-18(12)22/h5-7,23H,19H2,1-4H3,(H2,20,24)

InChIKey:

ARBRHWRTXPWZGN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NC(=O)c1c2cc(C)c(C)nc2n(c1N)c1c(C)ccc(O)c1C
CACTVS 3.385	Cc1cc2c(nc1C)n(c(N)c2C(N)=O)c3c(C)ccc(O)c3C
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1n2c(c(c3c2nc(c(c3)C)C)C(=O)N)N)C)O

Name:

(1P)-2-amino-1-(3-hydroxy-2,6-dimethylphenyl)-5,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

ChEMBL:

CHEMBL5199076

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).