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- ChemComp-4GI: 3-(pyridin-3-yl)propyl (2S)-1-[(3-nitrophenyl)sulfonyl]piperidine... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4GI
NameName: 3-(pyridin-3-yl)propyl (2S)-1-[(3-nitrophenyl)sulfonyl]piperidine-2-carboxylate

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Chemical information

Composition
Formula: C20H23N3O6S / Number of atoms: 53 / Formula weight: 433.478 / Formal charge: 0
Others

4giv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4GI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GIV
History
Create componentAug 17, 2012
Other modificationAug 27, 2012
Initial releaseAug 31, 2012
Other modificationJul 5, 2017
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01c3cc(S(N1C(CCCC1)C(=O)OCCCc2cccnc2)(=O)=O)cc(c3)[N+]([O-])=O
CACTVS 3.385[O-][N+](=O)c1cccc(c1)[S](=O)(=O)N2CCCC[CH]2C(=O)OCCCc3cccnc3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)N2CCCCC2C(=O)OCCCc3cccnc3)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385[O-][N+](=O)c1cccc(c1)[S](=O)(=O)N2CCCC[C@H]2C(=O)OCCCc3cccnc3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)N2CCCC[C@H]2C(=O)OCCCc3cccnc3)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C20H23N3O6S/c24-20(29-13-5-7-16-6-4-11-21-15-16)19-10-1-2-12-22(19)30(27,28)18-9-3-8-17(14-18)23(25)26/h3-4,6,8-9,11,14-15,19H,1-2,5,7,10,12-13H2/t19-/m0/s1

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InChIKey

InChI 1.03XAAHWACETUTGKH-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(pyridin-3-yl)propyl (2S)-1-[(3-nitrophenyl)sulfonyl]piperidine-2-carboxylate
OpenEye OEToolkits 1.7.63-pyridin-3-ylpropyl (2S)-1-(3-nitrophenyl)sulfonylpiperidine-2-carboxylate

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PDB entries

Showing all 1 items

PDB-4giv:
Crystal structure of a SMT fusion Peptidyl-prolyl cis-trans isomerase with surface mutation D44G from Burkholderia pseudomallei complexed with CJ183

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