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- ChemComp-M2V: [(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: M2V
NameName: [(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid

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Chemical information

Composition
Formula: C21H19ClN3O3PS / Number of atoms: 49 / Formula weight: 459.886 / Formal charge: 0
Others

6oah

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M2V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OAH
History
Create componentMar 19, 2019
Initial releaseNov 6, 2019
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / SureChEMBL / 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 12.01c3(c2c(sc(c1cc(Cl)c(cc1)C)c2)ncn3)NC(P(O)(O)=O)Cc4ccccc4
CACTVS 3.385Cc1ccc(cc1Cl)c2sc3ncnc(N[CH](Cc4ccccc4)[P](O)(O)=O)c3c2
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)NC(Cc4ccccc4)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1Cl)c2sc3ncnc(N[C@@H](Cc4ccccc4)[P](O)(O)=O)c3c2
OpenEye OEToolkits 2.0.7Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)N[C@@H](Cc4ccccc4)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C21H19ClN3O3PS/c1-13-7-8-15(10-17(13)22)18-11-16-20(23-12-24-21(16)30-18)25-19(29(26,27)28)9-14-5-3-2-4-6-14/h2-8,10-12,19H,9H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m1/s1

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InChIKey

InChI 1.03FHHLLOYGUMAOOP-LJQANCHMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
OpenEye OEToolkits 2.0.7[(1~{R})-1-[[6-(3-chloranyl-4-methyl-phenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenyl-ethyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-6oah:
Crystal structure of human FPPS in complex with an allosteric inhibitor YF-02-78

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