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- ChemComp-F0S: (4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: F0S
NameName: (4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide

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Chemical information

Composition
Formula: C29H27FN6O5 / Number of atoms: 68 / Formula weight: 558.56 / Formal charge: 0
Others

5he2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F0S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HE2
History
Create componentJan 11, 2016
Initial releaseMay 11, 2016
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

CACTVS 3.385COc1cccc(OC)c1CNC(=O)c2cc(ccc2F)[CH]3NC(=O)NC(=C3C(=O)Nc4ccc5[nH]ncc5c4)C
OpenEye OEToolkits 2.0.4CC1=C(C(NC(=O)N1)c2ccc(c(c2)C(=O)NCc3c(cccc3OC)OC)F)C(=O)Nc4ccc5c(c4)cn[nH]5

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SMILES CANONICAL

CACTVS 3.385COc1cccc(OC)c1CNC(=O)c2cc(ccc2F)[C@@H]3NC(=O)NC(=C3C(=O)Nc4ccc5[nH]ncc5c4)C
OpenEye OEToolkits 2.0.4CC1=C([C@@H](NC(=O)N1)c2ccc(c(c2)C(=O)NCc3c(cccc3OC)OC)F)C(=O)Nc4ccc5c(c4)cn[nH]5

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InChI

InChI 1.03InChI=1S/C29H27FN6O5/c1-15-25(28(38)34-18-8-10-22-17(11-18)13-32-36-22)26(35-29(39)33-15)16-7-9-21(30)19(12-16)27(37)31-14-20-23(40-2)5-4-6-24(20)41-3/h4-13,26H,14H2,1-3H3,(H,31,37)(H,32,36)(H,34,38)(H2,33,35,39)/t26-/m0/s1

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InChIKey

InChI 1.03KQJWWWZXJNOLQF-SANMLTNESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5he2:
Bovine GRK2 in complex with Gbetagamma subunits and CCG224406

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