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- ChemComp-ABT: 3'-AZIDO-3'-DEOXY-THYMIDINE-5'-ALPHA BORANO TRIPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: ABT
NameName: 3'-azido-3'-deoxy-thymidine-5'-alpha borano triphosphate

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Chemical information

Composition
Formula: C10H17BN5O12P3 / Number of atoms: 48 / Formula weight: 503.001 / Formal charge: 0
Others

1mn7

Type: DNA LINKING / PDB classification: ATOMN / One letter code: N / Three letter code: ABT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1MN7
History
Create componentSep 10, 2002
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
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=P(O)(O)OP(=O)(O)OP(=B)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2\N=[N+]=[N-]
CACTVS 3.385CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO[P](O)(=B)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.5B=P(O)(OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](O)(=B)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.5B=P(O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])O[P@](=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C10H17BN5O12P3/c1-5-3-16(10(18)13-9(5)17)8-2-6(14-15-12)7(26-8)4-25-29(11,19)27-31(23,24)28-30(20,21)22/h3,6-8,11,19H,2,4H2,1H3,(H,23,24)(H,13,17,18)(H2,20,21,22)/t6-,7+,8+,29+/m0/s1

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InChIKey

InChI 1.03YRFDNFJEDDBNDW-NYNRLPRQSA-N

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SYSTEMATIC NAME

ACDLabs 10.043'-azido-5'-O-[(1E,3S)-1-boranylidene-1,3,5,5-tetrahydroxy-3,5-dioxido-1lambda~5~-triphosphoxanyl]-3'-deoxythymidine
OpenEye OEToolkits 1.5.0[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy-boranylidene-hydroxy-phosphoranyl] phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-1mn7:
NDP kinase mutant (H122G;N119S;F64W) in complex with aBAZTTP

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