BioLiP

PDB

BioLiP

PDB CCD ID:

Y2W

Number of entries in BioLiP:

Chemical formula:

C7 H15 N O6 S

InChI:

InChI=1S/C7H15NO6S/c8-4-1-5(9)7(11)6(10)3(4)2-15(12,13)14/h3-7,9-11H,1-2,8H2,(H,12,13,14)/t3-,4+,5-,6+,7+/m0/s1

InChIKey:

UVCDOBMNOOKYMK-PJEQPVAWSA-N

SMILES:

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

Name:

[(1~{S},2~{R},3~{R},4~{S},6~{R})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexyl]methanesulfonic 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).