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- ChemComp-BPQ: tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: BPQ
NameName: tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate

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Chemical information

Composition
Formula: C12H17N5O3 / Number of atoms: 37 / Formula weight: 279.295 / Formal charge: 0
Others

3bll

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BPQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BLL
History
Create componentDec 13, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(OC(C)(C)C)NCc1cnc2N=C(NC(=O)c12)N
CACTVS 3.341CC(C)(C)OC(=O)NCc1c[nH]c2N=C(N)NC(=O)c12
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)NCc1c[nH]c2c1C(=O)NC(=N2)N

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)OC(=O)NCc1c[nH]c2N=C(N)NC(=O)c12
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)NCc1c[nH]c2c1C(=O)NC(=N2)N

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InChI

InChI 1.03InChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18)

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InChIKey

InChI 1.03RXVQMCMIOHBKNE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate
OpenEye OEToolkits 1.5.0tert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidin-5-yl)methyl]carbamate

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PDB entries

Showing all 1 items

PDB-3bll:
TGT mutant in complex with Boc-preQ1

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