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- ChemComp-D96: N-{4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: D96
NameName: N-{4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}-D-glutamic acid

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Chemical information

Composition
Formula: C19H19N5O6 / Number of atoms: 49 / Formula weight: 413.384 / Formal charge: 0
Others

6oju

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D96 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OJU
History
Create componentApr 15, 2019
Initial releaseJun 19, 2019
External linksUniChem / ChemSpider / 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 12.01N=2c1ncc(c1C(NC=2N)=O)Cc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O
CACTVS 3.385NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1
OpenEye OEToolkits 2.0.7c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C19H19N5O6/c20-19-23-15-14(17(28)24-19)11(8-21-15)7-9-1-3-10(4-2-9)16(27)22-12(18(29)30)5-6-13(25)26/h1-4,8,12H,5-7H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t12-/m1/s1

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InChIKey

InChI 1.03VDHBMZRBPMTLGE-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}-D-glutamic acid
OpenEye OEToolkits 2.0.7(2~{R})-2-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 2 items

PDB-6ojs:
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP, MTX and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-D-glutamic acid

PDB-6oju:
Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-D-glutamic acid

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