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- ChemComp-7A6: (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(pro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7A6
NameName: (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(propylsulfanyl)methyl]pyrrolidine-3,4-diol

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Chemical information

Composition
Formula: C14H21N5O2S / Number of atoms: 43 / Formula weight: 323.414 / Formal charge: 0
Others

5tc6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7A6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TC6
History
Create componentSep 20, 2016
Initial releaseOct 11, 2017
External linksUniChem / ChemSpider / Brenda / PubChem / PubChem_TPharma / 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 12.01OC1C(CSCCC)NC(C1O)c3c2ncnc(c2nc3)N
CACTVS 3.385CCCSC[CH]1N[CH]([CH](O)[CH]1O)c2c[nH]c3c(N)ncnc23
OpenEye OEToolkits 2.0.6CCCSCC1C(C(C(N1)c2c[nH]c3c2ncnc3N)O)O

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SMILES CANONICAL

CACTVS 3.385CCCSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3c(N)ncnc23
OpenEye OEToolkits 2.0.6CCCSC[C@@H]1[C@H]([C@H]([C@@H](N1)c2c[nH]c3c2ncnc3N)O)O

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InChI

InChI 1.03InChI=1S/C14H21N5O2S/c1-2-3-22-5-8-12(20)13(21)10(19-8)7-4-16-11-9(7)17-6-18-14(11)15/h4,6,8,10,12-13,16,19-21H,2-3,5H2,1H3,(H2,15,17,18)/t8-,10+,12-,13+/m1/s1

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InChIKey

InChI 1.03SMSLFFRQRVMFGA-LGOOBZPGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(propylsulfanyl)methyl]pyrrolidine-3,4-diol
OpenEye OEToolkits 2.0.6(2~{S},3~{S},4~{R},5~{S})-2-(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(propylsulfanylmethyl)pyrrolidine-3,4-diol

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PDB entries

Showing all 1 items

PDB-5tc6:
Crystal structure of human 5'-deoxy-5'-methylthioadenosine phosphorylase in complex with propylthio-immucillin-A

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