BioLiP

PDB

BioLiP

PDB CCD ID:

XJC

Number of entries in BioLiP:

Chemical formula:

C26 H31 Cl N4 O4 S

InChI:

InChI=1S/C26H31ClN4O4S/c1-16-13-18(21(14-22(16)27)26(2,3)4)15-35-24-20-9-11-31(12-10-23(20)29-30-24)25(32)17-5-7-19(8-6-17)36(28,33)34/h5-8,13-14H,9-12,15H2,1-4H3,(H,29,30)(H2,28,33,34)

InChIKey:

QKSOJMHLJINVKT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(COc2n[nH]c3CCN(CCc23)C(=O)c4ccc(cc4)[S](N)(=O)=O)c(cc1Cl)C(C)(C)C
OpenEye OEToolkits 2.0.7	Cc1cc(c(cc1Cl)C(C)(C)C)COc2c3c([nH]n2)CCN(CC3)C(=O)c4ccc(cc4)S(=O)(=O)N
ACDLabs 12.01	NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2[NH]nc(OCc3cc(C)c(Cl)cc3C(C)(C)C)c2CC1

Name:

4-{3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(1H)-carbonyl}benzene-1-sulfonamide

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).