BioLiP

PDB

BioLiP

PDB CCD ID:

2WI

Number of entries in BioLiP:

Chemical formula:

C19 H19 F N4 O

InChI:

InChI=1S/C19H19FN4O/c1-10-12(8-22-17-15(10)19(6-7-19)9-23-17)11-4-5-13(21)14(16(11)20)18(25)24(2)3/h4-5,8-9H,6-7,21H2,1-3H3

InChIKey:

MPBBKYMTAPEIGF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C(=O)c1c(N)ccc(c1F)c2cnc3N=CC4(CC4)c3c2C
OpenEye OEToolkits 2.0.7	Cc1c(cnc2c1C3(CC3)C=N2)c4ccc(c(c4F)C(=O)N(C)C)N
ACDLabs 12.01	CN(C)C(=O)c1c(N)ccc(c2cnc3N=CC4(CC4)c3c2C)c1F

Name:

6-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide

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).