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- ChemComp-R86: 2-{(2R)-4-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-1-ISOBUTY... -

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Basic information

EntryDatabase: PDB chemical components / ID: R86
NameName: 2-{(2R)-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-isobutyrylpiperazin-2-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide

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Chemical information

Composition
Formula: C27H35N7O3 / Number of atoms: 72 / Formula weight: 505.612 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: R86 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 14, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04O=C(N3CCN(c1nc(nc(c1)C)n2ccnc2)CC3CC(=O)NCCc4ccc(OC)cc4)C(C)C
CACTVS 3.341COc1ccc(CCNC(=O)C[CH]2CN(CCN2C(=O)C(C)C)c3cc(C)nc(n3)n4ccnc4)cc1
OpenEye OEToolkits 1.5.0Cc1cc(nc(n1)n2ccnc2)N3CCN(C(C3)CC(=O)NCCc4ccc(cc4)OC)C(=O)C(C)C

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SMILES CANONICAL

CACTVS 3.341COc1ccc(CCNC(=O)C[C@@H]2CN(CCN2C(=O)C(C)C)c3cc(C)nc(n3)n4ccnc4)cc1
OpenEye OEToolkits 1.5.0Cc1cc(nc(n1)n2ccnc2)N3CCN([C@@H](C3)CC(=O)NCCc4ccc(cc4)OC)C(=O)C(C)C

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InChI

InChI 1.03InChI=1S/C27H35N7O3/c1-19(2)26(36)34-14-13-32(24-15-20(3)30-27(31-24)33-12-11-28-18-33)17-22(34)16-25(35)29-10-9-21-5-7-23(37-4)8-6-21/h5-8,11-12,15,18-19,22H,9-10,13-14,16-17H2,1-4H3,(H,29,35)/t22-/m1/s1

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InChIKey

InChI 1.03TXTGZZWQXUQSGH-JOCHJYFZSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(2R)-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-(2-methylpropanoyl)piperazin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
OpenEye OEToolkits 1.5.02-[(2R)-4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)-1-(2-methylpropanoyl)piperazin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethanamide

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PDB entries

Showing all 1 items

PDB-2orp:
Murine inducible nitric oxide synthase oxygenase domain (delta 114) 2-[4-(2-Imidazol-1-yl-6-methyl-pyrimidin-4-yl)-1-isobutyryl-piperazin-2-yl]-N-[2-(4-methoxy-phenyl)-ethyl]-acetamide complex

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