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- ChemComp-1KV: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1KV
NameName: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide

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Chemical information

Composition
Formula: C22H33N3O5 / Number of atoms: 63 / Formula weight: 419.515 / Formal charge: 0
Others

4jhz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1KV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JHZ
History
Create componentMar 12, 2013
Other modificationMar 13, 2013
Initial releaseAug 28, 2013
External linksUniChem / ChemSpider / 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(NC1CC(OC)CCC1OC)CN2CCN(CC2)Cc3ccc4OCOc4c3
CACTVS 3.370CO[CH]1CC[CH](OC)[CH](C1)NC(=O)CN2CCN(CC2)Cc3ccc4OCOc4c3
OpenEye OEToolkits 1.7.6COC1CCC(C(C1)NC(=O)CN2CCN(CC2)Cc3ccc4c(c3)OCO4)OC

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SMILES CANONICAL

CACTVS 3.370CO[C@@H]1CC[C@H](OC)[C@H](C1)NC(=O)CN2CCN(CC2)Cc3ccc4OCOc4c3
OpenEye OEToolkits 1.7.6CO[C@@H]1CC[C@@H]([C@H](C1)NC(=O)CN2CCN(CC2)Cc3ccc4c(c3)OCO4)OC

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InChI

InChI 1.03InChI=1S/C22H33N3O5/c1-27-17-4-6-19(28-2)18(12-17)23-22(26)14-25-9-7-24(8-10-25)13-16-3-5-20-21(11-16)30-15-29-20/h3,5,11,17-19H,4,6-10,12-15H2,1-2H3,(H,23,26)/t17-,18+,19+/m1/s1

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InChIKey

InChI 1.03AOKPSAUXHJHABU-QYZOEREBSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide
OpenEye OEToolkits 1.7.62-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]ethanamide

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PDB entries

Showing all 1 items

PDB-4jhz:
Structure of E. coli beta-Glucuronidase bound with a novel, potent inhibitor 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide

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