H7D

(1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid

Created:	2018-06-11
Last modified:	2018-07-04

Find Related PDB Entry
1 entries where H7D is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	2
Bond Count	45
Aromatic Bond Count	0

2D diagram of H7D

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(1~{R},2~{S})-2-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carboxylic acid
Formula	C₁₃ H₂₄ N₂ O₄ S
Molecular Weight	304.406
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C1C(C(O)=O)CCCCCC1)S(N2CCCC2)(=O)=O
SMILES	CACTVS	3.385	OC(=O)[CH]1CCCCCC[CH]1N[S](=O)(=O)N2CCCC2
SMILES	OpenEye OEToolkits	2.0.6	C1CCCC(C(CC1)C(=O)O)NS(=O)(=O)N2CCCC2
Canonical SMILES	CACTVS	3.385	OC(=O)[C@@H]1CCCCCC[C@@H]1N[S](=O)(=O)N2CCCC2
Canonical SMILES	OpenEye OEToolkits	2.0.6	C1CCC[C@@H]([C@@H](CC1)C(=O)O)NS(=O)(=O)N2CCCC2
InChI	InChI	1.03	InChI=1S/C13H24N2O4S/c16-13(17)11-7-3-1-2-4-8-12(11)14-20(18,19)15-9-5-6-10-15/h11-12,14H,1-10H2,(H,16,17)/t11-,12+/m1/s1
InChIKey	InChI	1.03	SEHSQFUMMWGJHC-NEPJUHHUSA-N

Related Resource References

Resource Name	Reference
PubChem	134613162

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.