BioLiP

PDB

BioLiP

PDB CCD ID:

QG5

Number of entries in BioLiP:

Chemical formula:

C18 H15 N5 O2

InChI:

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

InChIKey:

ZHMCGBRGDVCXLS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1n2c(c(c3c2nc4ccccc4n3)C(=O)N)N)O
ACDLabs 12.01	NC(=O)c1c2nc3ccccc3nc2n(c1N)c1cc(O)ccc1C
CACTVS 3.385	Cc1ccc(O)cc1n2c(N)c(C(N)=O)c3nc4ccccc4nc23

Name:

(1M)-2-amino-1-(5-hydroxy-2-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

ChEMBL:

CHEMBL3321809

ZINC:

ZINC000299834742

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).