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- ChemComp-IVE: (2S)-N'-[(4-bromo-3,5-dimethoxyphenyl)methyl]-2-ethoxy-2-[4-(morp... -

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Basic information

EntryDatabase: PDB chemical components / ID: IVE
NameName: (2S)-N'-[(4-bromo-3,5-dimethoxyphenyl)methyl]-2-ethoxy-2-[4-(morpholin-4-yl)phenyl]acetohydrazide

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Chemical information

Composition
Formula: C23H30BrN3O5 / Number of atoms: 62 / Formula weight: 508.405 / Formal charge: 0
Others

5sg3

Type: non-polymer / PDB classification: HETAIN / Three letter code: IVE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SG3
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / 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 12.01COc1cc(cc(OC)c1Br)CNNC(=O)C(OCC)c1ccc(cc1)N1CCOCC1
CACTVS 3.385CCO[CH](C(=O)NNCc1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)N3CCOCC3
OpenEye OEToolkits 2.0.7CCOC(c1ccc(cc1)N2CCOCC2)C(=O)NNCc3cc(c(c(c3)OC)Br)OC

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SMILES CANONICAL

CACTVS 3.385CCO[C@H](C(=O)NNCc1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)N3CCOCC3
OpenEye OEToolkits 2.0.7CCO[C@@H](c1ccc(cc1)N2CCOCC2)C(=O)NNCc3cc(c(c(c3)OC)Br)OC

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InChI

InChI 1.03InChI=1S/C23H30BrN3O5/c1-4-32-22(17-5-7-18(8-6-17)27-9-11-31-12-10-27)23(28)26-25-15-16-13-19(29-2)21(24)20(14-16)30-3/h5-8,13-14,22,25H,4,9-12,15H2,1-3H3,(H,26,28)/t22-/m0/s1

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InChIKey

InChI 1.03JSEXKAZDFLBFCG-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-N'-[(4-bromo-3,5-dimethoxyphenyl)methyl]-2-ethoxy-2-[4-(morpholin-4-yl)phenyl]acetohydrazide
OpenEye OEToolkits 2.0.7(2~{S})-~{N}'-[(4-bromanyl-3,5-dimethoxy-phenyl)methyl]-2-ethoxy-2-(4-morpholin-4-ylphenyl)ethanehydrazide

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PDB entries

Showing all 1 items

PDB-5sg3:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccc(cc1)[C@@H](C(N\\N=C\\c2cc(c(Br)c(c2)OC)OC)=O)OCC)N3CCOCC3, micromolar IC50=0.0063575

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