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- ChemComp-F5D: 5'-O-[(S)-({5-[(2R,3aS,4S,6aR)-2-hydroxyhexahydro-1H-thieno[3,4-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: F5D
NameName: 5'-O-[(S)-({5-[(2R,3aS,4S,6aR)-2-hydroxyhexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy){[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]adenosine

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Chemical information

Composition
Formula: C20H32N7O15P3S / Number of atoms: 78 / Formula weight: 735.492 / Formal charge: 0
Others

6ck0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F5D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CK0
History
Create componentFeb 28, 2018
Initial releaseApr 4, 2018
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 12.01c12c(N)ncnc1n(cn2)C5C(C(C(COP(=O)(OC(CCCCC3SCC4C3NC(N4)O)=O)OP(=O)(O)OP(=O)(O)O)O5)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](=O)(OC(=O)CCCC[CH]4SC[CH]5N[CH](O)N[CH]45)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(OC(=O)CCCCC4C5C(CS4)NC(N5)O)OP(=O)(O)OP(=O)(O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](=O)(OC(=O)CCCC[C@@H]4SC[C@@H]5N[C@@H](O)N[C@H]45)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(OC(=O)CCCCC4C5[C@H](CS4)N[C@H](N5)O)OP(=O)(O)OP(=O)(O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C20H32N7O15P3S/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(39-19)5-38-45(37,42-44(35,36)41-43(32,33)34)40-12(28)4-2-1-3-11-13-9(6-46-11)25-20(31)26-13/h7-11,13,15-16,19-20,25-26,29-31H,1-6H2,(H,35,36)(H2,21,22,23)(H2,32,33,34)/t9-,10+,11-,13?,15+,16+,19+,20+,45-/m0/s1

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InChIKey

InChI 1.03KMVPKOZRCVFEFI-NSWRTZSASA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(S)-({5-[(2R,3aS,4S,6aR)-2-hydroxyhexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy){[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]adenosine
OpenEye OEToolkits 2.0.6[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl] 5-[(2~{R},6~{a}~{R})-2-oxidanyl-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoate

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PDB entries

Showing all 1 items

PDB-6ck0:
Crystal Structure of Biotin Acetyl Coenzyme A Carboxylase Synthetase from Helicobacter pylori with bound Biotinylated ATP

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