BioLiP

PDB

BioLiP

PDB CCD ID:

25Q

Number of entries in BioLiP:

Chemical formula:

C18 H15 N5 O2

InChI:

InChI=1S/C18H15N5O2/c1-25-11-6-4-5-10(9-11)23-16(19)14(17(20)24)15-18(23)22-13-8-3-2-7-12(13)21-15/h2-9H,19H2,1H3,(H2,20,24)

InChIKey:

CHHKMVNVTYIPGZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c2c1nc4ccccc4nc1n(c2N)c3cccc(OC)c3)N
CACTVS 3.385	COc1cccc(c1)n2c(N)c(C(N)=O)c3nc4ccccc4nc23
OpenEye OEToolkits 1.9.2	COc1cccc(c1)n2c(c(c3c2nc4ccccc4n3)C(=O)N)N

Name:

2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

ChEMBL:

CHEMBL3774835

ZINC:

ZINC000000534140

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).