BioLiP

PDB

BioLiP

PDB CCD ID:

67B

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3 O2

InChI:

InChI=1S/C17H17N3O2/c1-19(2)16(21)12-6-4-5-11(9-12)14-10-20(3)17(22)15-13(14)7-8-18-15/h4-10,18H,1-3H3

InChIKey:

YHMNROQTPUKNLA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C(=O)c1cccc(c1)C2=CN(C)C(=O)c3[nH]ccc23
OpenEye OEToolkits 2.0.4	CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C
ACDLabs 12.01	c3c(C(=O)N(C)C)cc(C1=CN(C)C(=O)c2c1ccn2)cc3

Name:

N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide

ChEMBL:

CHEMBL4436408

ZINC:

ZINC000584905333

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).