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- ChemComp-FKM: N-[(1R)-1-[3-(Cyclopentyloxy)-phenyl]-ethyl]-3-[(3,4-dihydro-2,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: FKM
NameName: N-[(1R)-1-[3-(Cyclopentyloxy)-phenyl]-ethyl]-3-[(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)methoxy]-1-propanesulfonamide

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Chemical information

Composition
Formula: C21H29N3O6S / Number of atoms: 60 / Formula weight: 451.536 / Formal charge: 0
Others

5h4j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FKM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5H4J
History
Create componentNov 4, 2016
Initial releaseNov 1, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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

CACTVS 3.385C[CH](N[S](=O)(=O)CCCOCN1C=CC(=O)NC1=O)c2cccc(OC3CCCC3)c2
OpenEye OEToolkits 2.0.6CC(c1cccc(c1)OC2CCCC2)NS(=O)(=O)CCCOCN3C=CC(=O)NC3=O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](N[S](=O)(=O)CCCOCN1C=CC(=O)NC1=O)c2cccc(OC3CCCC3)c2
OpenEye OEToolkits 2.0.6C[C@H](c1cccc(c1)OC2CCCC2)NS(=O)(=O)CCCOCN3C=CC(=O)NC3=O

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InChI

InChI 1.03InChI=1S/C21H29N3O6S/c1-16(17-6-4-9-19(14-17)30-18-7-2-3-8-18)23-31(27,28)13-5-12-29-15-24-11-10-20(25)22-21(24)26/h4,6,9-11,14,16,18,23H,2-3,5,7-8,12-13,15H2,1H3,(H,22,25,26)/t16-/m1/s1

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InChIKey

InChI 1.03AMCGLRWKUQPNKD-MRXNPFEDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[[2,4-bis(oxidanylidene)pyrimidin-1-yl]methoxy]-~{N}-[(1~{R})-1-(3-cyclopentyloxyphenyl)ethyl]propane-1-sulfonamide

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PDB entries

Showing all 1 items

PDB-5h4j:
Crystal structure of Human dUTPase in complex with N-[(1R)-1-[3-(Cyclopentyloxy)-phenyl]-ethyl]-3-[(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)methoxy]-1-propanesulfonamide

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