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- ChemComp-FTG: (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: FTG
NameName: (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide
Synonyms: (S)-SKI-72

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Chemical information

Composition
Formula: C31H40N8O5 / Number of atoms: 84 / Formula weight: 604.7 / Formal charge: 0
Others

6d2l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FTG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6D2L
History
Create componentApr 16, 2018
Initial releaseMay 23, 2018
Modify synonymsMar 1, 2021
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(C(CCC(CC3OC(n1c2ncnc(c2nc1)N)C(C3O)O)CNCc4ccccc4)N)NCCc5ccc(cc5)O
CACTVS 3.385N[CH](CC[CH](CNCc1ccccc1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=O)NCCc5ccc(O)cc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNCC(CCC(C(=O)NCCc2ccc(cc2)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CC[C@H](CNCc1ccccc1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=O)NCCc5ccc(O)cc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNC[C@@H](CC[C@@H](C(=O)NCCc2ccc(cc2)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O

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InChI

InChI 1.03InChI=1S/C31H40N8O5/c32-23(30(43)35-13-12-19-6-9-22(40)10-7-19)11-8-21(16-34-15-20-4-2-1-3-5-20)14-24-26(41)27(42)31(44-24)39-18-38-25-28(33)36-17-37-29(25)39/h1-7,9-10,17-18,21,23-24,26-27,31,34,40-42H,8,11-16,32H2,(H,35,43)(H2,33,36,37)/t21-,23-,24+,26+,27+,31+/m0/s1

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InChIKey

InChI 1.03BSSHHGWCSNARRG-FRWVVBMCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide (non-preferred name)
OpenEye OEToolkits 2.0.6(2~{S},5~{S})-5-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-~{N}-[2-(4-hydroxyphenyl)ethyl]-6-[(phenylmethyl)amino]hexanamide

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PDB entries

Showing all 1 items

PDB-6d2l:
Crystal structure of human CARM1 with (S)-SKI-72

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