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- ChemComp-2W4: 4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2W4
NameName: 4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

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Chemical information

Composition
Formula: C25H24N4O3 / Number of atoms: 56 / Formula weight: 428.483 / Formal charge: 0
Others

4piv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2W4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PIV
History
Create componentMay 9, 2014
Initial releaseJul 23, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / GtoPharmacology / 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

ACDLabs 12.01O=C(N1CCC(C1)CC2=NNC(=O)N2c5ccc(c4cc3c(occ3)cc4)cc5)C6CC6
CACTVS 3.385O=C1NN=C(C[CH]2CCN(C2)C(=O)C3CC3)N1c4ccc(cc4)c5ccc6occc6c5
OpenEye OEToolkits 1.9.2c1cc(ccc1c2ccc3c(c2)cco3)N4C(=NNC4=O)CC5CCN(C5)C(=O)C6CC6

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SMILES CANONICAL

CACTVS 3.385O=C1NN=C(C[C@@H]2CCN(C2)C(=O)C3CC3)N1c4ccc(cc4)c5ccc6occc6c5
OpenEye OEToolkits 1.9.2c1cc(ccc1c2ccc3c(c2)cco3)N4C(=NNC4=O)C[C@@H]5CCN(C5)C(=O)C6CC6

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InChI

InChI 1.03InChI=1S/C25H24N4O3/c30-24(18-1-2-18)28-11-9-16(15-28)13-23-26-27-25(31)29(23)21-6-3-17(4-7-21)19-5-8-22-20(14-19)10-12-32-22/h3-8,10,12,14,16,18H,1-2,9,11,13,15H2,(H,27,31)/t16-/m0/s1

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InChIKey

InChI 1.03AQTPWCUIYUOEMG-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
OpenEye OEToolkits 1.9.24-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-cyclopropylcarbonylpyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

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PDB entries

Showing all 1 items

PDB-4piv:
Human Fatty Acid Synthase Psi/KR Tri-Domain with NADPH and GSK2194069

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