BioLiP

PDB

BioLiP

PDB CCD ID:

3FX

Number of entries in BioLiP:

Chemical formula:

C9 H19 N O4 S

InChI:

InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/t9-/m1/s1

InChIKey:

INEWUCPYEUEQTN-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	C1CCC(CC1)NCC(CS(=O)(=O)O)O
ACDLabs 12.01	O=S(=O)(O)CC(O)CNC1CCCCC1
OpenEye OEToolkits 1.7.2	C1CCC(CC1)NC[C@H](CS(=O)(=O)O)O
CACTVS 3.370	O[C@H](CNC1CCCCC1)C[S](O)(=O)=O
CACTVS 3.370	O[CH](CNC1CCCCC1)C[S](O)(=O)=O

Name:

(2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid

ZINC:

ZINC000002168584

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).