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- ChemComp-GHC: N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: GHC
NameName: N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid

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Chemical information

Composition
Formula: C20H20N4O6S2 / Number of atoms: 52 / Formula weight: 476.526 / Formal charge: 0
Others

3ghc

GLU

Type: L-peptide linking / PDB classification: ATOMP / Three letter code: GHC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GHC / Parent comp.: GLU
History
Create componentMar 4, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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

ACDLabs 10.04O=C(O)C(NC(=O)c3ccc(Sc1c(sc2N=C(NC(=O)c12)N)CC)cc3)CCC(=O)O
CACTVS 3.341CCc1sc2N=C(N)NC(=O)c2c1Sc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CCc1c(c2c(s1)N=C(NC2=O)N)Sc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CCc1sc2N=C(N)NC(=O)c2c1Sc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CCc1c(c2c(s1)N=C(NC2=O)N)Sc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H20N4O6S2/c1-2-12-15(14-17(28)23-20(21)24-18(14)32-12)31-10-5-3-9(4-6-10)16(27)22-11(19(29)30)7-8-13(25)26/h3-6,11H,2,7-8H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H3,21,23,24,28)/t11-/m0/s1

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InChIKey

InChI 1.03RSFXTHIRRXEJJD-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[4-[(2-amino-6-ethyl-4-oxo-3H-thieno[5,4-d]pyrimidin-5-yl)sulfanyl]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 2 items

PDB-3ghc:
Design, Synthesis, and X-ray Crystal Structure of Classical and Nonclassical 2-amino-4-oxo-5-substituted-6-thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agenst

PDB-3ghv:
Human dihydrofolate reductase Q35K/N64F double mutant inhibitor complex

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