BioLiP

PDB

BioLiP

PDB CCD ID:

86B

Number of entries in BioLiP:

Chemical formula:

C12 H20 N2 O4 S

InChI:

InChI=1S/C12H20N2O4S/c1-9(2)14-7-10(15)8-18-11-3-5-12(6-4-11)19(13,16)17/h3-6,9-10,14-15H,7-8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1

InChIKey:

AWVJYQXSBBLZMK-JTQLQIEISA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(S(=O)(=O)N)ccc(cc1)OCC(CNC(C)C)O
CACTVS 3.385	CC(C)NC[CH](O)COc1ccc(cc1)[S](N)(=O)=O
OpenEye OEToolkits 2.0.6	CC(C)NCC(COc1ccc(cc1)S(=O)(=O)N)O
OpenEye OEToolkits 2.0.6	CC(C)NC[C@@H](COc1ccc(cc1)S(=O)(=O)N)O
CACTVS 3.385	CC(C)NC[C@H](O)COc1ccc(cc1)[S](N)(=O)=O

Name:

4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide;
aryloxy-2-hydroxypropylammine 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).