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- ChemComp-4CT: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4CT
NameName: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol

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Chemical information

Composition
Formula: C18H20ClN5OS / Number of atoms: 46 / Formula weight: 389.902 / Formal charge: 0
Others

3o4v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4CT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O4V
History
Create componentJul 29, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / 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 12.01Clc4ccc(SCC3CN(Cc2cnc1c2ncnc1N)CC3O)cc4
CACTVS 3.370Nc1ncnc2c(CN3C[CH](O)[CH](CSc4ccc(Cl)cc4)C3)c[nH]c12
OpenEye OEToolkits 1.7.0c1cc(ccc1SCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N)Cl

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSc4ccc(Cl)cc4)C3)c[nH]c12
OpenEye OEToolkits 1.7.0c1cc(ccc1SC[C@H]2C[N@](C[C@@H]2O)Cc3c[nH]c4c3ncnc4N)Cl

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InChI

InChI 1.03InChI=1S/C18H20ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,21,25H,6-9H2,(H2,20,22,23)/t12-,15+/m1/s1

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InChIKey

InChI 1.03MZZBHZOHYGEGEE-DOMZBBRYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol
OpenEye OEToolkits 1.7.0(1S,3R,4S)-1-[(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol

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PDB entries

Showing all 6 items

PDB-3o4v:
Crystal structure of E. coli MTA/SAH nucleosidase in complex with (4-Chlorophenyl)thio-DADMe-ImmA

PDB-3ozc:
Crystal Structure of human 5'-deoxy-5'-methyladenosine phosphorylase in complex with pCl-phenylthioDADMeImmA

PDB-3ozd:
Crystal Structure of human 5'-deoxy-5'-methyladenosine phosphorylase in complex with pCl-phenylthioDADMeImmA

PDB-5k1z:
Joint X-ray/neutron structure of MTAN complex with p-ClPh-Thio-DADMe-ImmA

PDB-5kb3:
1.4 A resolution structure of Helicobacter Pylori MTAN in complexed with p-ClPh-DADMe-ImmA

PDB-6x6r:
Crystal structure of C.difficile ribosyltransferase CDTa in complex with pCl-phenylthioDADMeImmA

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