BioLiP

PDB

BioLiP

PDB CCD ID:

OPX

Number of entries in BioLiP:

Chemical formula:

C12 H23 N O5 S

InChI:

InChI=1S/C12H23NO5S/c14-10-6-12(7-11(10)15,19(16,17)18)8-13-9-4-2-1-3-5-9/h9-11,13-15H,1-8H2,(H,16,17,18)/t10-,11+,12-

InChIKey:

RMLVAYWMDDDXFB-ZSBIGDGJSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O[C@@H]1C[C@](CNC2CCCCC2)(C[C@@H]1O)[S](O)(=O)=O
OpenEye OEToolkits 1.7.6	C1CCC(CC1)NCC2(CC(C(C2)O)O)S(=O)(=O)O
OpenEye OEToolkits 1.7.6	C1CCC(CC1)NCC2(C[C@H]([C@H](C2)O)O)S(=O)(=O)O
CACTVS 3.370	O[CH]1C[C](CNC2CCCCC2)(C[CH]1O)[S](O)(=O)=O
ACDLabs 12.01	O=S(=O)(O)C1(CC(O)C(O)C1)CNC2CCCCC2

Name:

(1s,3R,4S)-1-[(cyclohexylamino)methyl]-3,4-dihydroxycyclopentanesulfonic acid

ZINC:

ZINC000263620979

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).