BioLiP

PDB

BioLiP

PDB CCD ID:

HAW

Number of entries in BioLiP:

Chemical formula:

C28 H23 N7 O2 S

InChI:

InChI=1S/C28H23N7O2S/c1-35-11-8-20-6-7-21(12-26(20)35)23-13-22(14-25-28(23)32-10-9-31-25)34-24-4-2-3-5-27(24)38(36,37)33-17-19-15-29-18-30-16-19/h2-16,18,33-34H,17H2,1H3

InChIKey:

FHKKLQIBTXYWGR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5ccccc5S(=O)(=O)NCc6cncnc6
CACTVS 3.385	Cn1ccc2ccc(cc12)c3cc(Nc4ccccc4[S](=O)(=O)NCc5cncnc5)cc6nccnc36

Name:

2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(pyrimidin-5-ylmethyl)benzenesulfonamide

ChEMBL:

CHEMBL4553861

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).