BioLiP

PDB

BioLiP

PDB CCD ID:

1B6

Number of entries in BioLiP:

Chemical formula:

C18 H22 N6 O

InChI:

InChI=1S/C18H22N6O/c1-18(2,3)23-17(25)11-8-19-16-14(11)22-12(9-20-16)15-13-6-4-5-7-24(13)10-21-15/h8-10H,4-7H2,1-3H3,(H,19,20)(H,23,25)

InChIKey:

NEVNJCLJFXHCCC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)c3ncn4CCCCc34
ACDLabs 12.01	O=C(NC(C)(C)C)c2cnc1ncc(nc12)c3ncn4c3CCCC4
OpenEye OEToolkits 1.7.6	CC(C)(C)NC(=O)c1c[nH]c2c1nc(cn2)c3c4n(cn3)CCCC4

Name:

N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

ChEMBL:

CHEMBL2347996

ZINC:

ZINC000095605032

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).