BioLiP

PDB

BioLiP

PDB CCD ID:

1B4

Number of entries in BioLiP:

Chemical formula:

C19 H22 N4 O4

InChI:

InChI=1S/C19H22N4O4/c1-10(2)22-19(24)12-8-20-18-16(12)23-13(9-21-18)11-6-14(25-3)17(27-5)15(7-11)26-4/h6-10H,1-5H3,(H,20,21)(H,22,24)

InChIKey:

WWUBOSRORWJGRU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c2c1nc(cnc1nc2)c3cc(OC)c(OC)c(OC)c3)NC(C)C
CACTVS 3.370	COc1cc(cc(OC)c1OC)c2cnc3[nH]cc(C(=O)NC(C)C)c3n2
OpenEye OEToolkits 1.7.6	CC(C)NC(=O)c1c[nH]c2c1nc(cn2)c3cc(c(c(c3)OC)OC)OC

Name:

N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

ChEMBL:

CHEMBL2348850

ZINC:

ZINC000095602443

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).