BioLiP

PDB

BioLiP

PDB CCD ID:

56I

Number of entries in BioLiP:

Chemical formula:

C7 H15 N O7 S

InChI:

InChI=1S/C7H15NO7S/c9-2-3-4(8-16(13,14)15)1-5(10)7(12)6(3)11/h3-12H,1-2H2,(H,13,14,15)/t3-,4+,5-,6+,7+/m0/s1

InChIKey:

QOECHHYORUOADE-PJEQPVAWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1C(C(C(C(C1O)O)O)CO)NS(=O)(=O)O
CACTVS 3.385	OC[CH]1[CH](O)[CH](O)[CH](O)C[CH]1N[S](O)(=O)=O
OpenEye OEToolkits 2.0.7	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)NS(=O)(=O)O
CACTVS 3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[C@H]1N[S](O)(=O)=O

Name:

[(1R,2R,3R,4R,5S)-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic acid

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).