CXS Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API CXS

3-CYCLOHEXYL-1-PROPYLSULFONIC ACID

Created:	1999-07-08
Last modified:	2011-06-04

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104 entries where CXS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	0

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	3-CYCLOHEXYL-1-PROPYLSULFONIC ACID
Systematic Name (OpenEye OEToolkits)	3-(cyclohexylamino)propane-1-sulfonic acid
Formula	C9 H19 N O3 S
Molecular Weight	221.317
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(O)CCCNC1CCCCC1
SMILES	CACTVS	3.341	O[S](=O)(=O)CCCNC1CCCCC1
SMILES	OpenEye OEToolkits	1.5.0	C1CCC(CC1)NCCCS(=O)(=O)O
Canonical SMILES	CACTVS	3.341	O[S](=O)(=O)CCCNC1CCCCC1
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1CCC(CC1)NCCCS(=O)(=O)O
InChI	InChI	1.03	InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)
InChIKey	InChI	1.03	PJWWRFATQTVXHA-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB02219
Name	3-(cyclohexylamino)propanesulfonic acid
Groups	experimental
Synonyms	3-(Cyclohexylamino)-1-propanesulfonic acid 3-(cyclohexylamino)propanesulfonic acid CAPS 3-Cyclohexylaminopropane-1-sulphonic acid
Categories	Alkanes Amines Cyclohexanes Cycloparaffins Hydrocarbons, Acyclic Sulfonic Acids Sulfur Acids Sulfur Compounds more
CAS number	1135-40-6

Related Resource References

Resource Name	Reference
PubChem	70815, 12546061

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