BioLiP

PDB

BioLiP

PDB CCD ID:

A1BGY

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O

InChI:

InChI=1S/C16H19N3O/c1-10-9-17-7-6-14(10)18-16(20)13-8-15(12-4-5-12)19(3)11(13)2/h6-9,12H,4-5H2,1-3H3,(H,17,18,20)

InChIKey:

SQWXQKIKIAPPEQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cnccc1NC(=O)c2cc(n(c2C)C)C3CC3
CACTVS 3.385	Cn1c(C)c(cc1C2CC2)C(=O)Nc3ccncc3C
ACDLabs 14.52	O=C(Nc1ccncc1C)c1cc(C2CC2)n(C)c1C

Name:

5-cyclopropyl-1,2-dimethyl-N-(3-methylpyridin-4-yl)-1H-pyrrole-3-carboxamide

ChEMBL:

CHEMBL5606763

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).