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- ChemComp-OG7: 2-({4-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: OG7
NameName: 2-({4-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzoic acid

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Chemical information

Composition
Formula: C21H17N5O4 / Number of atoms: 47 / Formula weight: 403.391 / Formal charge: 0
Others

6pf7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OG7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PF7
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 12.01c1cc(ccc1C(Nc2ccccc2C(=O)O)=O)Cc4c3c(NC(=NC3=O)N)nc4
CACTVS 3.385NC1=NC(=O)c2c(Cc3ccc(cc3)C(=O)Nc4ccccc4C(O)=O)c[nH]c2N1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)N=C(N4)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)c2c(Cc3ccc(cc3)C(=O)Nc4ccccc4C(O)=O)c[nH]c2N1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)N=C(N4)N

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InChI

InChI 1.03InChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)13(10-23-17)9-11-5-7-12(8-6-11)18(27)24-15-4-2-1-3-14(15)20(29)30/h1-8,10H,9H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28)

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InChIKey

InChI 1.03NQGAZNWSUPTLIO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-({4-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzoic acid
OpenEye OEToolkits 2.0.72-[[4-[(2-azanyl-4-oxidanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]benzoic acid

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PDB entries

Showing all 2 items

PDB-6pf7:
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)benzoic acid

PDB-9ooi:
Crystal structure of dihydrofolate reductase (DHFR) from the filarial nematode W. bancrofti in complex with NADPH and antifolate 2-({4-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzoic acid (OG7 or TSD001)

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