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- ChemComp-94Q: ~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopur... -

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Basic information

EntryDatabase: PDB chemical components / ID: 94Q
NameName: ~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl- ...Name: ~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 9-(3-but-3-ynyl-1,2-diazirin-3-yl)nonanethioate
Synonyms: Myristoyl-CoA analogue X10

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Chemical information

Composition
Formula: C35H56N9O17P3S / Number of atoms: 121 / Formula weight: 999.856 / Formal charge: 0
Others

5npq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 94Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NPQ
History
Create componentApr 18, 2017
Initial releaseMay 30, 2018
Modify synonymsMar 1, 2021
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

CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC4(CCC#C)N=N4
OpenEye OEToolkits 2.0.6CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC4(N=N4)CCC#C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC4(CCC#C)N=N4
OpenEye OEToolkits 2.0.6CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC4(N=N4)CCC#C)O

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InChI

InChI 1.03InChI=1S/C35H56N9O17P3S/c1-4-5-14-35(42-43-35)15-11-9-7-6-8-10-12-25(46)65-18-17-37-24(45)13-16-38-32(49)29(48)34(2,3)20-58-64(55,56)61-63(53,54)57-19-23-28(60-62(50,51)52)27(47)33(59-23)44-22-41-26-30(36)39-21-40-31(26)44/h1,21-23,27-29,33,47-48H,5-20H2,2-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/t23-,27-,28-,29-,33-/m1/s1

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InChIKey

InChI 1.03MSSDNISEPWMHOQ-CUJMRACVSA-N

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PDB entries

Showing all 1 items

PDB-5npq:
Human N-myristoyltransferase 1 (MNT1) with Myristoyl-CoA analogue X10 bound

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