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- ChemComp-CA3: COA-S-TRIMETHYLENE-ACETYL-TRYPTAMINE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CA3
NameName: coa-S-trimethylene-acetyl-tryptamine

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Chemical information

Composition
Formula: C36H54N9O17P3S / Number of atoms: 120 / Formula weight: 1009.85 / Formal charge: 0
Others

1kux

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CA3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1KUX
History
Create componentJan 29, 2002
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / 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(NCCc2c1ccccc1nc2)CCCCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5OP(=O)(O)O
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)NCCSCCCCC(=O)NCCc4c[nH]c5ccccc45
OpenEye OEToolkits 1.7.5CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCCCCC(=O)NCCc4c[nH]c5c4cccc5)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)NCCSCCCCC(=O)NCCc4c[nH]c5ccccc45
OpenEye OEToolkits 1.7.5CC(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)NCCSCCCCC(=O)NCCc4c[nH]c5c4cccc5)O

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InChI

InChI 1.03InChI=1S/C36H54N9O17P3S/c1-36(2,31(49)34(50)40-13-11-27(47)39-14-16-66-15-6-5-9-26(46)38-12-10-22-17-41-24-8-4-3-7-23(22)24)19-59-65(56,57)62-64(54,55)58-18-25-30(61-63(51,52)53)29(48)35(60-25)45-21-44-28-32(37)42-20-43-33(28)45/h3-4,7-8,17,20-21,25,29-31,35,41,48-49H,5-6,9-16,18-19H2,1-2H3,(H,38,46)(H,39,47)(H,40,50)(H,54,55)(H,56,57)(H2,37,42,43)(H2,51,52,53)/t25-,29-,30-,31+,35-/m1/s1

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InChIKey

InChI 1.03RFOXOYXMKJPZDH-VTINEICCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-20-(1H-indol-3-yl)-2,2-dimethyl-4,8,17-trioxo-12-thia-5,9,18-triazaicos-1-yl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-4-[[3-[2-[5-[2-(1H-indol-3-yl)ethylamino]-5-oxo-pentyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butoxy]phosphoryl] hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-1kux:
X-ray Crystallographic Studies of Serotonin N-acetyltransferase Catalysis and Inhibition

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