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- ChemComp-H7D: (1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: H7D
NameName: (1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid

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Chemical information

Composition
Formula: C13H24N2O4S / Number of atoms: 44 / Formula weight: 304.406 / Formal charge: 0
Others

6dpz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H7D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DPZ
History
Create componentJun 11, 2018
Initial releaseJul 4, 2018
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01N(C1C(C(O)=O)CCCCCC1)S(N2CCCC2)(=O)=O
CACTVS 3.385OC(=O)[CH]1CCCCCC[CH]1N[S](=O)(=O)N2CCCC2
OpenEye OEToolkits 2.0.6C1CCCC(C(CC1)C(=O)O)NS(=O)(=O)N2CCCC2

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1CCCCCC[C@@H]1N[S](=O)(=O)N2CCCC2
OpenEye OEToolkits 2.0.6C1CCC[C@@H]([C@@H](CC1)C(=O)O)NS(=O)(=O)N2CCCC2

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03SEHSQFUMMWGJHC-NEPJUHHUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid
OpenEye OEToolkits 2.0.6(1~{R},2~{S})-2-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6dpz:
X-ray crystal structure of AmpC beta-lactamase with inhibitor

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