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- ChemComp-7AM: [[(2~{S})-2-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7AM
NameName: [[(2~{S})-2-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoyl]amino]phosphonic acid

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Chemical information

Composition
Formula: C22H21N4O4PS / Number of atoms: 53 / Formula weight: 468.465 / Formal charge: 0
Others

5ksx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7AM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KSX
History
Create componentJul 25, 2016
Initial releaseMar 15, 2017
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 3.385Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4ccccc4)C(=O)N[P](O)(O)=O)c3c2
OpenEye OEToolkits 2.0.5Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(Cc4ccccc4)C(=O)NP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)c2sc3ncnc(N[C@@H](Cc4ccccc4)C(=O)N[P](O)(O)=O)c3c2
OpenEye OEToolkits 2.0.5Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](Cc4ccccc4)C(=O)NP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C22H21N4O4PS/c1-14-7-9-16(10-8-14)19-12-17-20(23-13-24-22(17)32-19)25-18(21(27)26-31(28,29)30)11-15-5-3-2-4-6-15/h2-10,12-13,18H,11H2,1H3,(H,23,24,25)(H3,26,27,28,29,30)/t18-/m0/s1

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InChIKey

InChI 1.03FWELKNKHGIBMRD-SFHVURJKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5[[(2~{S})-2-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoyl]amino]phosphonic acid

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PDB entries

Showing all 1 items

PDB-5ksx:
Crystal structure of human FPPS in complex with an allosteric inhibitor AM-02-072

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