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- ChemComp-SH2: (R)-N-(3-((2-(benzo[d][1,3]dioxol-5-yl)ethyl)amino)-3-oxopropyl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: SH2
NameName: (R)-N-(3-((2-(benzo[d][1,3]dioxol-5-yl)ethyl)amino)-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide

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Chemical information

Composition
Formula: C18H26N2O6 / Number of atoms: 52 / Formula weight: 366.409 / Formal charge: 0
Others

4ne2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SH2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NE2
History
Create componentNov 14, 2013
Modify nameDec 24, 2013
Initial releaseFeb 26, 2014
External linksUniChem / ChemSpider / Brenda / 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 12.01O=C(NCCC(=O)NCCc1ccc2OCOc2c1)C(O)C(C)(C)CO
CACTVS 3.385CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1
OpenEye OEToolkits 1.7.6CC(C)(CO)C(C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1
OpenEye OEToolkits 1.7.6CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)O

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InChI

InChI 1.03InChI=1S/C18H26N2O6/c1-18(2,10-21)16(23)17(24)20-8-6-15(22)19-7-5-12-3-4-13-14(9-12)26-11-25-13/h3-4,9,16,21,23H,5-8,10-11H2,1-2H3,(H,19,22)(H,20,24)/t16-/m0/s1

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InChIKey

InChI 1.03WTOXXQQUHIAOIP-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-N-(3-{[2-(1,3-benzodioxol-5-yl)ethyl]amino}-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
OpenEye OEToolkits 1.7.6(2R)-N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2,4-bis(oxidanyl)butanamide

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PDB entries

Showing all 1 items

PDB-4ne2:
Pantothenamide-bound Pantothenate Kinase from Klebsiella pneumoniae

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