BioLiP

PDB

BioLiP

PDB CCD ID:

IJ6

Number of entries in BioLiP:

Chemical formula:

C9 H19 N O3 S

InChI:

InChI=1S/C9H19NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h9-10H,1-8H2,(H,11,12,13)

InChIKey:

UMTSMLKBBCGVNJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C1CCC(CC1)CNCCS(=O)(=O)O
CACTVS 3.370	O[S](=O)(=O)CCNCC1CCCCC1
ACDLabs 12.01	O=S(=O)(O)CCNCC1CCCCC1

Name:

2-[(cyclohexylmethyl)amino]ethanesulfonic acid

ZINC:

ZINC000083351580

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).