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- ChemComp-OG4: 3-[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: OG4
NameName: 3-[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]propanoic acid

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Chemical information

Composition
Formula: C23H21N5O4 / Number of atoms: 53 / Formula weight: 431.444 / Formal charge: 0
Others

6pfb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OG4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PFB
History
Create componentJun 24, 2019
Initial releaseOct 2, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c14c(C(=O)NC(=N1)N)c(Cc2ccc(cc2)C(Nc3ccccc3CCC(O)=O)=O)cn4
CACTVS 3.385NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4ccccc4CCC(O)=O)c2C(=O)N1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CCC(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4ccccc4CCC(O)=O)c2C(=O)N1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CCC(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N

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InChI

InChI 1.03InChI=1S/C23H21N5O4/c24-23-27-20-19(22(32)28-23)16(12-25-20)11-13-5-7-15(8-6-13)21(31)26-17-4-2-1-3-14(17)9-10-18(29)30/h1-8,12H,9-11H2,(H,26,31)(H,29,30)(H4,24,25,27,28,32)

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InChIKey

InChI 1.03PABYCMRDFQGQKT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]propanoic acid
OpenEye OEToolkits 2.0.73-[2-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]phenyl]propanoic acid

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PDB entries

Showing all 1 items

PDB-6pfb:
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 3-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)phenyl)propanoic acid.

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