BioLiP

PDB

BioLiP

PDB CCD ID:

QGY

Number of entries in BioLiP:

Chemical formula:

C19 H16 Br N5 O2

InChI:

InChI=1S/C19H16BrN5O2/c1-8-6-7-12(26)9(2)16(8)25-17(21)13(18(22)27)15-19(25)23-11-5-3-4-10(20)14(11)24-15/h3-7,26H,21H2,1-2H3,(H2,22,27)

InChIKey:

KZBOZXNEKFYHQT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(O)c(C)c1n2c(N)c(C(N)=O)c3nc4c(Br)cccc4nc23
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1n2c(c(c3c2nc4cccc(c4n3)Br)C(=O)N)N)C)O
ACDLabs 12.01	NC(=O)c1c2nc3c(Br)cccc3nc2n(c1N)c1c(C)ccc(O)c1C

Name:

(1P)-2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

ChEMBL:

CHEMBL5181222

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).