BioLiP

PDB

BioLiP

PDB CCD ID:

A1IBD

Number of entries in BioLiP:

Chemical formula:

C10 H16 N2 O2 S

InChI:

InChI=1S/C10H16N2O2S/c1-8-3-5-10(6-4-8)15(13,14)12-7-9(2)11/h3-6,9,12H,7,11H2,1-2H3/t9-/m0/s1

InChIKey:

IDMMCFWFSJXQMU-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](N)CN[S](=O)(=O)c1ccc(C)cc1
CACTVS 3.385	C[C@H](N)CN[S](=O)(=O)c1ccc(C)cc1
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)S(=O)(=O)NC[C@H](C)N
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)S(=O)(=O)NCC(C)N

Name:

~{N}-[(2~{S})-2-azanylpropyl]-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).