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- ChemComp-O6D: (2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: O6D
NameName: (2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid

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Chemical information

Composition
Formula: C28H27N3O4 / Number of atoms: 62 / Formula weight: 469.532 / Formal charge: 0
Others

6p9e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O6D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P9E
History
Create componentJun 12, 2019
Initial releaseJun 26, 2019
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 12.01c1(N)c(ccc(c1)c2cc(C)nc(n2)OC(C(O)=O)C(OC)(c3ccccc3)c4ccccc4)C
CACTVS 3.385COC([CH](Oc1nc(C)cc(n1)c2ccc(C)c(N)c2)C(O)=O)(c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1N)c2cc(nc(n2)OC(C(=O)O)C(c3ccccc3)(c4ccccc4)OC)C

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SMILES CANONICAL

CACTVS 3.385COC([C@H](Oc1nc(C)cc(n1)c2ccc(C)c(N)c2)C(O)=O)(c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1N)c2cc(nc(n2)O[C@H](C(=O)O)C(c3ccccc3)(c4ccccc4)OC)C

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InChI

InChI 1.03InChI=1S/C28H27N3O4/c1-18-14-15-20(17-23(18)29)24-16-19(2)30-27(31-24)35-25(26(32)33)28(34-3,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,25H,29H2,1-3H3,(H,32,33)/t25-/m1/s1

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InChIKey

InChI 1.03GDPBXJYDHBGQBK-RUZDIDTESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid
OpenEye OEToolkits 2.0.7(2~{S})-2-[4-(3-azanyl-4-methyl-phenyl)-6-methyl-pyrimidin-2-yl]oxy-3-methoxy-3,3-diphenyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-6p9e:
Crystal structure of IL-36gamma complexed to A-552

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