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- ChemComp-112: THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACETAMIDYL-DIESTER -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 112
NameName: thiophosphoric acid O-((adenosyl-phospho)phospho)-S-acetamidyl-diester

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Chemical information

Composition
Formula: C12H19N6O13P3S / Number of atoms: 54 / Formula weight: 580.298 / Formal charge: 0
Others

1gag

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 112 / Model coordinates PDB-ID: 1GAG
History
Create componentDec 4, 2000
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=P(O)(SCC(=O)N)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341NC(=O)CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)SCC(=O)N)O)O)N

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SMILES CANONICAL

CACTVS 3.341NC(=O)CS[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)SCC(=O)N)O)O)N

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InChI

InChI 1.03InChI=1S/C12H19N6O13P3S/c13-6(19)2-35-34(26,27)31-33(24,25)30-32(22,23)28-1-5-8(20)9(21)12(29-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2H2,(H2,13,19)(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1

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InChIKey

InChI 1.03ZAOVTTQZIXCKOL-JJNLEZRASA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-[(S)-{[(S)-{[(R)-[(2-amino-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
OpenEye OEToolkits 1.5.0(2-amino-2-oxo-ethyl)sulfanyl-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-phosphinic acid

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PDB entries

Showing all 5 items

PDB-1gag:
CRYSTAL STRUCTURE OF THE INSULIN RECEPTOR KINASE IN COMPLEX WITH A BISUBSTRATE INHIBITOR

PDB-1rqq:
Crystal Structure of the Insulin Receptor Kinase in Complex with the SH2 Domain of APS

PDB-2g1t:
A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain

PDB-2g2f:
A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain

PDB-2gs6:
Crystal Structure of the active EGFR kinase domain in complex with an ATP analog-peptide conjugate

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