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- ChemComp-D61: (2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: D61
NameName: (2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutanoic acid

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Chemical information

Composition
Formula: C36H41NO7 / Number of atoms: 85 / Formula weight: 599.713 / Formal charge: 0
Others

3q30

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D61 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3Q30
History
Create componentJan 12, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01O=C(O)C(OCC(=O)O)C(OCCCCCc2ccc1c(cccc1)c2)C(=O)NCCCCCc4cc3ccccc3cc4
CACTVS 3.370OC(=O)CO[CH]([CH](OCCCCCc1ccc2ccccc2c1)C(=O)NCCCCCc3ccc4ccccc4c3)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc2cc(ccc2c1)CCCCCNC(=O)C(C(C(=O)O)OCC(=O)O)OCCCCCc3ccc4ccccc4c3

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SMILES CANONICAL

CACTVS 3.370OC(=O)CO[C@H]([C@@H](OCCCCCc1ccc2ccccc2c1)C(=O)NCCCCCc3ccc4ccccc4c3)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc2cc(ccc2c1)CCCCCNC(=O)[C@@H]([C@H](C(=O)O)OCC(=O)O)OCCCCCc3ccc4ccccc4c3

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InChI

InChI 1.03InChI=1S/C36H41NO7/c38-32(39)25-44-34(36(41)42)33(43-22-10-2-4-12-27-18-20-29-14-6-8-16-31(29)24-27)35(40)37-21-9-1-3-11-26-17-19-28-13-5-7-15-30(28)23-26/h5-8,13-20,23-24,33-34H,1-4,9-12,21-22,25H2,(H,37,40)(H,38,39)(H,41,42)/t33-,34-/m1/s1

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InChIKey

InChI 1.03MMKNOJATXTZICP-KKLWWLSJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutanoic acid
OpenEye OEToolkits 1.7.0(2R,3R)-2-(carboxymethyloxy)-3-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-butanoic acid

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PDB entries

Showing all 1 items

PDB-3q30:
Human Squalene synthase in complex with (2R,3R)-2-Carboxymethoxy-3-[5-(2-naphthalenyl)pentyl]aminocarbonyl-3-[5-(2-naphthalenyl)pentyloxy]propionic acid

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