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- ChemComp-BA2: 5'-DEOXY-5'-(ETHYLAMINO)-8-{[4-({5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: BA2
NameName: 5'-deoxy-5'-(ethylamino)-8-{[4-({5-[(3as,4S,6ar)-2-oxohexahydro-1H-thieno[3,4-D]imidazol-4-yl]pentanoyl}amino)butyl]amino}adenosine

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Chemical information

Composition
Formula: C26H42N10O5S / Number of atoms: 84 / Formula weight: 606.741 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: BA2 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 7, 2007
Modify descriptorJun 4, 2011
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=C1NC2C(SCC2N1)CCCCC(=O)NCCCCNc3nc5c(ncnc5n3C4OC(CNCC)C(O)C4O)N
CACTVS 3.341CCNC[CH]1O[CH]([CH](O)[CH]1O)n2c(NCCCCNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)nc5c(N)ncnc25
OpenEye OEToolkits 1.5.0CCNCC1C(C(C(O1)n2c3c(c(ncn3)N)nc2NCCCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)O

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SMILES CANONICAL

CACTVS 3.341CCNC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(NCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc5c(N)ncnc25
OpenEye OEToolkits 1.5.0CCNC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(c(ncn3)N)nc2NCCCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O

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InChI

InChI 1.03InChI=1S/C26H42N10O5S/c1-2-28-11-15-20(38)21(39)24(41-15)36-23-19(22(27)31-13-32-23)34-25(36)30-10-6-5-9-29-17(37)8-4-3-7-16-18-14(12-42-16)33-26(40)35-18/h13-16,18,20-21,24,28,38-39H,2-12H2,1H3,(H,29,37)(H,30,34)(H2,27,31,32)(H2,33,35,40)/t14-,15+,16-,18-,20+,21+,24+/m0/s1

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InChIKey

InChI 1.03GZOCMSGHLSHCGU-DGWADGOTSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-deoxy-5'-(ethylamino)-8-{[4-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)butyl]amino}adenosine
OpenEye OEToolkits 1.5.05-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[4,3-d]imidazol-6-yl]-N-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(ethylaminomethyl)-3,4-dihydroxy-oxolan-2-yl]purin-8-yl]amino]butyl]pentanamide

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