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- ChemComp-OFD: [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: OFD
NameName: [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanophenyl]acetic acid

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Chemical information

Composition
Formula: C23H18N6O4 / Number of atoms: 51 / Formula weight: 442.427 / Formal charge: 0
Others

6pfh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OFD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PFH
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 12.01O=C1c2c(N=C(N1)N)ncc2Cc3ccc(cc3)C(=O)Nc4cc(ccc4CC(=O)O)C#N
CACTVS 3.385NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4CC(O)=O)C#N)c2C(=O)N1
OpenEye OEToolkits 2.0.7c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4CC(=O)O)C#N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4CC(O)=O)C#N)c2C(=O)N1
OpenEye OEToolkits 2.0.7c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4CC(=O)O)C#N

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InChI

InChI 1.03InChI=1S/C23H18N6O4/c24-10-13-3-6-15(9-18(30)31)17(8-13)27-21(32)14-4-1-12(2-5-14)7-16-11-26-20-19(16)22(33)29-23(25)28-20/h1-6,8,11H,7,9H2,(H,27,32)(H,30,31)(H4,25,26,28,29,33)

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InChIKey

InChI 1.03ZVNRPTCYZJBJNB-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)-4-cyanophenyl]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]-4-cyano-phenyl]ethanoic acid

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PDB entries

Showing all 2 items

PDB-6pfh:
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)-4-cyanophenyl)acetic acid.

PDB-9mlt:
Crystal structure of dihydrofolate reductase (DHFR) from the filarial nematode W. bancrofti in complex with NADPH and [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanophenyl]acetic acid (TSD25 or OFD)

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