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- ChemComp-2XB: N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]b... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2XB
NameName: N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid

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Chemical information

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

4q0d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2XB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q0D
History
Create componentAug 15, 2014
Modify nameSep 16, 2014
Initial releaseOct 15, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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=C(O)C(NC(=O)c1ccc(cc1)Cc3c2c(nc(nc2O)N)nc3)CCC(=O)O
CACTVS 3.385Nc1nc(O)c2c(Cc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c[nH]c2n1
OpenEye OEToolkits 1.7.6c1cc(ccc1Cc2c[nH]c3c2c(nc(n3)N)O)C(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Nc1nc(O)c2c(Cc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2n1
OpenEye OEToolkits 1.7.6c1cc(ccc1Cc2c[nH]c3c2c(nc(n3)N)O)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-/m0/s1

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InChIKey

InChI 1.03VDHBMZRBPMTLGE-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid
OpenEye OEToolkits 1.7.6(2S)-2-[[4-[(2-azanyl-4-oxidanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 3 items

PDB-4q0d:
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP, methotrexate and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid.

PDB-4q0e:
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid.

PDB-6ojv:
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-L-glutamic acid

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