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- ChemComp-6D0: 5'-{[(3S)-3-amino-3-carboxypropyl](3-bromo-2-oxopropyl)amino}-5'-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6D0
NameName: 5'-{[(3S)-3-amino-3-carboxypropyl](3-bromo-2-oxopropyl)amino}-5'-deoxyadenosine

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Chemical information

Composition
Formula: C17H24BrN7O6 / Number of atoms: 55 / Formula weight: 502.32 / Formal charge: 0
Others

5isc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6D0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ISC
History
Create componentMar 16, 2016
Initial releaseMar 15, 2017
External linksUniChem / ChemSpider / 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 12.01O=C(O)C(CCN(CC(CBr)=O)CC3OC(n1cnc2c(N)ncnc12)C(C3O)O)N
CACTVS 3.385N[CH](CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)CC(=O)CBr)C(O)=O
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)O)N)CC(=O)CBr)O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)CC(=O)CBr)C(O)=O
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC[C@@H](C(=O)O)N)CC(=O)CBr)O)O)N

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InChI

InChI 1.03InChI=1S/C17H24BrN7O6/c18-3-8(26)4-24(2-1-9(19)17(29)30)5-10-12(27)13(28)16(31-10)25-7-23-11-14(20)21-6-22-15(11)25/h6-7,9-10,12-13,16,27-28H,1-5,19H2,(H,29,30)(H2,20,21,22)/t9-,10+,12+,13+,16+/m0/s1

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InChIKey

InChI 1.03DHRFKRQEQCVPMB-UOYPZJKHSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-{[(3S)-3-amino-3-carboxypropyl](3-bromo-2-oxopropyl)amino}-5'-deoxyadenosine
OpenEye OEToolkits 2.0.4(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-bromanyl-2-oxidanylidene-propyl)amino]-2-azanyl-butanoic acid

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Crystal structure of mouse CARM1 in complex with inhibitor SA0491

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