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- ChemComp-FUK: 2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]met... -

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Basic information

EntryDatabase: PDB chemical components / ID: FUK
NameName: 2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone

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Chemical information

Composition
Formula: C30H42FN5O3 / Number of atoms: 81 / Formula weight: 539.685 / Formal charge: 0
Others

6h6q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FUK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6H6Q
History
Create componentJul 30, 2018
Initial releaseAug 22, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)[CH](O)c4ccc(F)cc4)[CH](CN1)CN5[CH](C)COC[CH]5C
OpenEye OEToolkits 2.0.6CC1CN(C(CN1)CN2C(COCC2C)C)CC(=O)N3CC(c4c3cc(cn4)C(c5ccc(cc5)F)O)(C)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)[C@@H](O)c4ccc(F)cc4)[C@H](CN1)CN5[C@H](C)COC[C@H]5C
OpenEye OEToolkits 2.0.6C[C@@H]1CN([C@H](CN1)CN2[C@@H](COC[C@H]2C)C)CC(=O)N3CC(c4c3cc(cn4)[C@H](c5ccc(cc5)F)O)(C)C

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InChI

InChI 1.03InChI=1S/C30H42FN5O3/c1-19-13-34(25(12-32-19)14-35-20(2)16-39-17-21(35)3)15-27(37)36-18-30(4,5)29-26(36)10-23(11-33-29)28(38)22-6-8-24(31)9-7-22/h6-11,19-21,25,28,32,38H,12-18H2,1-5H3/t19-,20-,21-,25-,28+/m1/s1

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InChIKey

InChI 1.03MVQVBQBVVYPBCQ-DTRJGPSISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone

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PDB entries

Showing all 1 items

PDB-6h6q:
Fragment Derived XIAP inhibitor

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