BioLiP

PDB

BioLiP

PDB CCD ID:

3I4

Number of entries in BioLiP:

Chemical formula:

C12 H18 N4 O6 S

InChI:

InChI=1S/C12H18N4O6S/c13-12(19)10(6-17)16-11(18)5-15-22-7-8-1-3-9(4-2-8)23(14,20)21/h1-4,10,15,17H,5-7H2,(H2,13,19)(H,16,18)(H2,14,20,21)/t10-/m0/s1

InChIKey:

HDEXNCBCWPNBNC-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CONCC(=O)N[C@@H](CO)C(=O)N)S(=O)(=O)N
CACTVS 3.385	NC(=O)[CH](CO)NC(=O)CNOCc1ccc(cc1)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CONCC(=O)NC(CO)C(=O)N)S(=O)(=O)N
CACTVS 3.385	NC(=O)[C@H](CO)NC(=O)CNOCc1ccc(cc1)[S](N)(=O)=O

Name:

(2S)-3-oxidanyl-2-[2-[(4-sulfamoylphenyl)methoxyamino]ethanoylamino]propanamide

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).