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- ChemComp-BTX: ((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO... -

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Basic information

EntryDatabase: PDB chemical components / ID: BTX
NameName: ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methyl 5-((3as,4S,6ar)-2-oxo-hexahydro-1H-thieno[3,4-D]imidazol-4-yl)pentyl hydrogen phosphate
Synonyms: BIOTINOL-5-AMP

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Chemical information

Composition
Formula: C20H30N7O8PS / Number of atoms: 67 / Formula weight: 559.533 / Formal charge: 0
Others

2ewn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BTX / Model coordinates PDB-ID: 2EWN
History
Create componentDec 5, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / 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 10.04O=C1NC2C(SCC2N1)CCCCCOP(=O)(O)OCC5OC(n3c4ncnc(N)c4nc3)C(O)C5O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OCCCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OCCCCCC4C5C(CS4)NC(=O)N5)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OCCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O)N

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InChI

InChI 1.03InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1

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InChIKey

InChI 1.03KBOGUFFJCBPJEH-SQGSUPJISA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-[(R)-hydroxy({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}oxy)phosphoryl]adenosine
OpenEye OEToolkits 1.5.05-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate

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PDB entries

Showing all 4 items

PDB-2e41:
Crystal Structure Of Biotin Protein Ligase From Pyrococcus Horikoshii Complexed with the Reaction Product Analog Biotinol-5'-AMP, Mutations R48A and K111A

PDB-2ewn:
Ecoli Biotin Repressor with co-repressor analog

PDB-4dq2:
Structure of staphylococcus aureus biotin protein ligase in complex with biotinol-5'-amp

PDB-4wf2:
Structure of E. coli BirA G142A bound to biotinol-5'-AMP

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