BioLiP

PDB

BioLiP

PDB CCD ID:

8FC

Number of entries in BioLiP:

Chemical formula:

C21 H25 N3 O3 S

InChI:

InChI=1S/C21H25N3O3S/c1-14-5-10-17(11-6-14)28(26,27)22-15-7-12-18-19(13-15)24(16-8-9-16)21(2,3)20(25)23(18)4/h5-7,10-13,16,22H,8-9H2,1-4H3

InChIKey:

BMUTYNYGILXHBP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2)N(C(C(=O)N3C)(C)C)C4CC4
CACTVS 3.385	CN1C(=O)C(C)(C)N(C2CC2)c3cc(N[S](=O)(=O)c4ccc(C)cc4)ccc13

Name:

~{N}-(4-cyclopropyl-1,3,3-trimethyl-2-oxidanylidene-quinoxalin-6-yl)-4-methyl-benzenesulfonamide

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).