BioLiP

PDB

BioLiP

PDB CCD ID:

OYQ

Number of entries in BioLiP:

Chemical formula:

C13 H20 N2 O3 S

InChI:

InChI=1S/C13H20N2O3S/c1-3-10(2)4-9-13(16)15-11-5-7-12(8-6-11)19(14,17)18/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)(H2,14,17,18)/t10-/m0/s1

InChIKey:

NTFBKJBQQKWQSL-JTQLQIEISA-N

SMILES:

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

Name:

(4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide

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).