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- ChemComp-FHJ: dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)... -

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Basic information

EntryDatabase: PDB chemical components / ID: FHJ
NameName: dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

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Chemical information

Composition
Formula: C25H27NO5 / Number of atoms: 58 / Formula weight: 421.486 / Formal charge: 0
Others

6cwy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FHJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CWY
History
Create componentApr 2, 2018
Modify formulaApr 9, 2018
Initial releaseJan 16, 2019
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 12.01c1cc(ccc1)NC(C32C(C(=O)OC)C(C(O2)C=C3)C(=O)OC)Cc4ccc(cc4)C
CACTVS 3.385COC(=O)[CH]1[CH]2O[C](C=C2)([CH](Cc3ccc(C)cc3)Nc4ccccc4)[CH]1C(=O)OC
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)CC(C23C=CC(O2)C(C3C(=O)OC)C(=O)OC)Nc4ccccc4

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@H]1[C@@H]2O[C@](C=C2)([C@H](Cc3ccc(C)cc3)Nc4ccccc4)[C@H]1C(=O)OC
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)C[C@@H]([C@@]23C=C[C@@H](O2)[C@@H]([C@@H]3C(=O)OC)C(=O)OC)Nc4ccccc4

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InChI

InChI 1.03InChI=1S/C25H27NO5/c1-16-9-11-17(12-10-16)15-20(26-18-7-5-4-6-8-18)25-14-13-19(31-25)21(23(27)29-2)22(25)24(28)30-3/h4-14,19-22,26H,15H2,1-3H3/t19-,20+,21+,22-,25-/m1/s1

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InChIKey

InChI 1.03AOCBOTNEIQNHIY-OAKYZLIPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
OpenEye OEToolkits 2.0.6dimethyl (1~{S},2~{S},3~{R},4~{R})-1-[(1~{S})-2-(4-methylphenyl)-1-phenylazanyl-ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

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PDB entries

Showing all 1 items

PDB-6cwy:
Crystal structure of SUMO E1 in complex with an allosteric inhibitor

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