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- ChemComp-NHQ: (3R)-27-AMINO-3-HYDROXY-2,2-DIMETHYL-4,8,14-TRIOXO-12-THIA-5,9,15... -

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Basic information

EntryDatabase: PDB chemical components / ID: NHQ
NameName: (3R)-27-amino-3-hydroxy-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15,19,24-pentaazaheptacos-1-yl
Synonyms: N1-ACETYLSPERMINE-S-COA

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Chemical information

Composition
Formula: C33H62N11O17P3S / Number of atoms: 127 / Formula weight: 1009.895 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: NHQ / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 23, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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=C(NCCCNCCCCNCCCN)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
CACTVS 3.341CC(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)NCCSCC(=O)NCCCNCCCCNCCCN
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCNCCCN)O

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SMILES CANONICAL

CACTVS 3.341CC(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)NCCSCC(=O)NCCCNCCCCNCCCN
OpenEye OEToolkits 1.5.0CC(C)(CO[P@@](=O)(O)O[P@@](=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)NCCSCC(=O)NCCCNCCCCNCCCN)O

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InChI

InChI 1.03InChI=1S/C33H62N11O17P3S/c1-33(2,28(48)31(49)40-14-7-23(45)39-15-16-65-18-24(46)38-13-6-12-37-10-4-3-9-36-11-5-8-34)19-58-64(55,56)61-63(53,54)57-17-22-27(60-62(50,51)52)26(47)32(59-22)44-21-43-25-29(35)41-20-42-30(25)44/h20-22,26-28,32,36-37,47-48H,3-19,34H2,1-2H3,(H,38,46)(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,35,41,42)(H2,50,51,52)/t22-,26-,27-,28+,32-/m1/s1

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InChIKey

InChI 1.03BNNJEDLSMFSIRT-GMHMEAMDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R)-27-amino-3-hydroxy-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15,19,24-pentaazaheptacos-1-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.5.0[[(3R)-4-[[3-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-2jev:
Crystal structure of human spermine,spermidine acetyltransferase in complex with a bisubstrate analog (N1-acetylspermine-S-CoA).

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