BioLiP

PDB

BioLiP

PDB CCD ID:

GV2

Number of entries in BioLiP:

Chemical formula:

C28 H26 N6 O2

InChI:

InChI=1S/C28H26N6O2/c1-34-11-5-18-2-3-19(14-26(18)34)23-15-21(16-24-27(23)31-10-9-30-24)32-25-17-29-8-4-22(25)28(35)33-20-6-12-36-13-7-20/h2-5,8-11,14-17,20,32H,6-7,12-13H2,1H3,(H,33,35)

InChIKey:

PNSFFJLFHRNWQC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ccc2ccc(cc12)c3cc(Nc4cnccc4C(=O)NC5CCOCC5)cc6nccnc36
OpenEye OEToolkits 2.0.6	Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)NC6CCOCC6

Name:

3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide

ChEMBL:

CHEMBL5286061

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).