BioLiP

PDB

BioLiP

PDB CCD ID:

PDR

Number of entries in BioLiP:

Chemical formula:

C17 H15 Cl N4 O2

InChI:

InChI=1S/C17H15ClN4O2/c1-22-8-10(12-6-9-11(18)4-5-19-16(9)20-12)15-13(22)7-14(23-2)17(21-15)24-3/h4-8H,1-3H3,(H,19,20)

InChIKey:

ISLVGFDZMORPFI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1cc2n(C)cc(c3[nH]c4nccc(Cl)c4c3)c2nc1OC
ACDLabs 12.01	Clc3c4cc(c2c1nc(OC)c(OC)cc1n(c2)C)nc4ncc3
OpenEye OEToolkits 1.7.0	Cn1cc(c2c1cc(c(n2)OC)OC)c3cc4c(ccnc4[nH]3)Cl

Name:

3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methyl-1H-pyrrolo[3,2-b]pyridine

ZINC:

ZINC000035979149

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).