BioLiP

PDB

BioLiP

PDB CCD ID:

OY0

Number of entries in BioLiP:

Chemical formula:

C15 H24 N2 O3 S

InChI:

InChI=1S/C15H24N2O3S/c1-5-6-13(15(2,3)4)14(18)17-11-7-9-12(10-8-11)21(16,19)20/h7-10,13H,5-6H2,1-4H3,(H,17,18)(H2,16,19,20)/t13-/m1/s1

InChIKey:

WYSWMHFXVFMYFI-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCC[CH](C(=O)Nc1ccc(cc1)[S](N)(=O)=O)C(C)(C)C
CACTVS 3.370	CCC[C@H](C(=O)Nc1ccc(cc1)[S](N)(=O)=O)C(C)(C)C
OpenEye OEToolkits 1.7.0	CCC[C@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N)C(C)(C)C
OpenEye OEToolkits 1.7.0	CCCC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)C(C)(C)C
ACDLabs 12.01	O=S(=O)(N)c1ccc(NC(=O)C(CCC)C(C)(C)C)cc1

Name:

(2S)-2-tert-butyl-N-(4-sulfamoylphenyl)pentanamide

ChEMBL:

CHEMBL2430111

ZINC:

ZINC000049047292

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).