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- ChemComp-UDR: (E)-S-Methyl -

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Basic information

EntryDatabase: PDB chemical components / ID: UDR
NameName: (E)-S-Methyl / Synonyms: S-methyl

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Chemical information

Composition
Formula: C27H29N3O5S / Number of atoms: 65 / Formula weight: 507.601 / Formal charge: 0
Others

3irx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UDR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IRX
History
Create componentAug 25, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 11.02O=C(SC)c1c(OC)c(cc(c1)C(\c3cc2c(OC(=O)N2C)c(c3)C)=C/CCCc4nnc(o4)C)C
CACTVS 3.352COc1c(C)cc(cc1C(=O)SC)C(=CCCCc2oc(C)nn2)c3cc(C)c4OC(=O)N(C)c4c3
OpenEye OEToolkits 1.7.0Cc1cc(cc2c1OC(=O)N2C)C(=CCCCc3nnc(o3)C)c4cc(c(c(c4)C(=O)SC)OC)C

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SMILES CANONICAL

CACTVS 3.352COc1c(C)cc(cc1C(=O)SC)\C(=C/CCCc2oc(C)nn2)c3cc(C)c4OC(=O)N(C)c4c3
OpenEye OEToolkits 1.7.0Cc1cc(cc2c1OC(=O)N2C)/C(=C/CCCc3nnc(o3)C)/c4cc(c(c(c4)C(=O)SC)OC)C

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InChI

InChI 1.03InChI=1S/C27H29N3O5S/c1-15-11-18(13-21(24(15)33-5)26(31)36-6)20(9-7-8-10-23-29-28-17(3)34-23)19-12-16(2)25-22(14-19)30(4)27(32)35-25/h9,11-14H,7-8,10H2,1-6H3/b20-9+

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InChIKey

InChI 1.03OIXOQSQILWVOGS-AWQFTUOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.02S-methyl 5-[(1E)-1-(3,7-dimethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-en-1-yl]-2-methoxy-3-methylbenzenecarbothioate
OpenEye OEToolkits 1.6.1S-methyl 5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methyl-benzenecarbothioate

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PDB entries

Showing all 1 items

PDB-3irx:
Crystal Structure of HIV-1 reverse transcriptase (RT) in complex with the Non-nucleoside RT Inhibitor (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methylbenzothioate.

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