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- ChemComp-OF7: [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: OF7
NameName: [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]acetic acid

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Chemical information

Composition
Formula: C22H19N5O4 / Number of atoms: 50 / Formula weight: 417.417 / Formal charge: 0
Others

6pf4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OF7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PF4
History
Create componentJun 24, 2019
Initial releaseOct 2, 2019
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

ACDLabs 12.01N1=C(NC(=O)c2c1ncc2Cc3ccc(cc3)C(=O)Nc4ccccc4CC(=O)O)N
CACTVS 3.385NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4ccccc4CC(O)=O)c2C(=O)N1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC(=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)Nc4ccccc4CC(O)=O)c2C(=O)N1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N

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InChI

InChI 1.03InChI=1S/C22H19N5O4/c23-22-26-19-18(21(31)27-22)15(11-24-19)9-12-5-7-13(8-6-12)20(30)25-16-4-2-1-3-14(16)10-17(28)29/h1-8,11H,9-10H2,(H,25,30)(H,28,29)(H4,23,24,26,27,31)

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InChIKey

InChI 1.03NCEMLZMBZDJVMM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]acetic acid
OpenEye OEToolkits 2.0.72-[2-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]phenyl]ethanoic acid

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PDB entries

Showing all 2 items

PDB-6pf4:
Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)phenyl)acetic acid

PDB-6pf9:
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)phenyl)acetic acid.

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