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- ChemComp-DXZ: N-({4-[(1R)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(me... -

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Basic information

EntryDatabase: PDB chemical components / ID: DXZ
NameName: N-({4-[(1R)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutamic acid

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Chemical information

Composition
Formula: C21H27N5O6S / Number of atoms: 60 / Formula weight: 477.534 / Formal charge: 0
Others

3f4q
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DXZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3F4Q
History
Create componentDec 17, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseJul 31, 2013
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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 10.04O=C1C(=C(N=C(N)N1)N)CCCC(SC)c2ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc2
CACTVS 3.341CS[CH](CCCC1=C(N)N=C(N)NC1=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CSC(CCCC1=C(N=C(NC1=O)N)N)c2ccc(cc2)C(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CS[C@H](CCCC1=C(N)N=C(N)NC1=O)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CS[C@H](CCCC1=C(N=C(NC1=O)N)N)c2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14-,15+/m0/s1

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InChIKey

InChI 1.03GEZLAVXTPLTVRU-LSDHHAIUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({4-[(1R)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutamic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[4-[(1R)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methylsulfanyl-butyl]phenyl]carbonylamino]pentanedioic acid

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PDB-4ew3:
The structure of human glycinamide ribonucleotide transformylase in complex with 10R-methylthio-DDATHF.

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