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

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Basic information

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

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Chemical information

Composition
Formula: C21H20N3O3PS / Number of atoms: 49 / Formula weight: 425.441 / Formal charge: 0
Others

6n7y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KFA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6N7Y
History
Create componentNov 29, 2018
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 12.01c31c(ncnc1sc(c2ccc(C)cc2)c3)NC(Cc4ccccc4)P(O)(O)=O
CACTVS 3.385Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4ccccc4)[P](O)(O)=O)c3c2
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(Cc4ccccc4)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)c2sc3ncnc(N[C@@H](Cc4ccccc4)[P](O)(O)=O)c3c2
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](Cc4ccccc4)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m1/s1

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InChIKey

InChI 1.03UYKRLVOVLULTHW-LJQANCHMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1R)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
OpenEye OEToolkits 2.0.6[(1~{R})-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenyl-ethyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-6n7y:
Crystal structure of human FPPS in complex with an allosteric inhibitor MIT-01-102

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