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- ChemComp-SX0: (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: SX0
NameName: (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)

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Chemical information

Composition
Formula: C15H20BrN5O5S / Number of atoms: 47 / Formula weight: 462.319 / Formal charge: 0
Others

3sx0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SX0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SX0
History
Create componentJul 20, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / ZINC / 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(N)CCSCC3OC(n2cc(Br)c1c(ncnc12)N)C(O)C3O
CACTVS 3.370N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cc(Br)c3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.7.2c1c(c2c(ncnc2n1C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N)Br

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SMILES CANONICAL

CACTVS 3.370N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(Br)c3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.7.2c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N)Br

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InChI

InChI 1.03InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1

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InChIKey

InChI 1.03DIULHULFPSIBAK-TWBCTODHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)
OpenEye OEToolkits 1.7.2(2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-(4-azanyl-5-bromanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid

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PDB entries

Showing all 1 items

PDB-3sx0:
Crystal structure of Dot1l in complex with a brominated SAH analog

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