BioLiP

PDB

BioLiP

PDB CCD ID:

7CE

Number of entries in BioLiP:

Chemical formula:

C17 H14 N4 O2

InChI:

InChI=1S/C17H14N4O2/c1-22-15-5-3-2-4-12(15)21-17-7-13-11(8-19-17)6-14(20-13)16-9-18-10-23-16/h2-10,20H,1H3,(H,19,21)

InChIKey:

OYEYZLGQJNQHMY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1cc(oc1)c4nc3c(cnc(Nc2ccccc2OC)c3)c4
OpenEye OEToolkits 1.9.2	COc1ccccc1Nc2cc3c(cc([nH]3)c4cnco4)cn2
CACTVS 3.385	COc1ccccc1Nc2cc3[nH]c(cc3cn2)c4ocnc4

Name:

N-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine

ChEMBL:

CHEMBL3109962

ZINC:

ZINC000095921340

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).