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- ChemComp-1PM: methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1PM
NameName: methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate

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Chemical information

Composition
Formula: C23H25N7O5 / Number of atoms: 60 / Formula weight: 479.489 / Formal charge: 0
Others

1dd7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1PM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1DD7
History
Create componentNov 15, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

CACTVS 3.352COC(=O)N1CCN([CH](C1)CC(=O)NCc2ccc3OCOc3c2)c4ccnc(n4)n5ccnc5
OpenEye OEToolkits 1.6.1COC(=O)N1CCN(C(C1)CC(=O)NCc2ccc3c(c2)OCO3)c4ccnc(n4)n5ccnc5

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SMILES CANONICAL

CACTVS 3.352COC(=O)N1CCN([C@H](C1)CC(=O)NCc2ccc3OCOc3c2)c4ccnc(n4)n5ccnc5
OpenEye OEToolkits 1.6.1COC(=O)N1CCN([C@H](C1)CC(=O)NCc2ccc3c(c2)OCO3)c4ccnc(n4)n5ccnc5

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InChI

InChI 1.03InChI=1S/C23H25N7O5/c1-33-23(32)28-8-9-30(20-4-5-25-22(27-20)29-7-6-24-14-29)17(13-28)11-21(31)26-12-16-2-3-18-19(10-16)35-15-34-18/h2-7,10,14,17H,8-9,11-13,15H2,1H3,(H,26,31)/t17-/m0/s1

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InChIKey

InChI 1.03NVYMEDQKBQMAKF-KRWDZBQOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1methyl (3S)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate

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PDB entries

Showing all 1 items

PDB-1dd7:
MURINE INDUCIBLE NITRIC OXIDE SYNTHASE OXYGENASE DOMAIN (DELTA 114) (N-[(1,3-BENZODIOXOL-5-YL)METHYL]-1-[2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL]-4-(METHOXYCARBONYL)-PIPERAZINE-2-ACETAMIDE COMPLEX

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