BioLiP

PDB

BioLiP

PDB CCD ID:

A1INE

Number of entries in BioLiP:

Chemical formula:

C5 H13 N4 O5 P S

InChI:

InChI=1S/C5H13N4O5PS/c6-4-2-1-3-9(5(4)10)15(7,11)8-16(12,13)14/h4H,1-3,6H2,(H3,7,8,11)(H,12,13,14)/t4-,15-/m0/s1

InChIKey:

AYVBXTCIPLYEBG-NMAPHRJESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1C[C@@H](C(=O)N(C1)P(=O)(N)NS(=O)(=O)O)N
OpenEye OEToolkits 2.0.7	C1CC(C(=O)N(C1)P(=O)(N)NS(=O)(=O)O)N
CACTVS 3.385	N[CH]1CCCN(C1=O)[P](N)(=O)N[S](O)(=O)=O
CACTVS 3.385	N[C@H]1CCCN(C1=O)[P@@](N)(=O)N[S](O)(=O)=O

Name:

Sulphostin;
[azanyl-[(3~{S})-3-azanyl-2-oxidanylidene-piperidin-1-yl]phosphoryl]sulfamic acid

ChEMBL:

CHEMBL504823

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).