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SummaryGeometryRelated PDB entries

7RD

Summary
Name:(R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBUTA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE
Formula:C14 H19 N3 O2 S
Formal charge:0
Formula weight:293.385 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(5R)-3-(4-azidobutyl)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
OpenEye OEToolkits1.9.2(5R)-3-(4-azidobutyl)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-thiophen-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1SC(/C=C(/C=C)C)(C(O)=C1CCCC/N=[N+]=[N-])C
InChIInChI1.03InChI=1S/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/m1/s1
InChIKeyInChI1.03YWCFDTCBMVZYIG-ATWMFIQVSA-N
SMILES_CANONICALCACTVS3.385C\C(C=C)=C/[C@@]1(C)SC(=O)C(=C1O)CCCCN=[N+]=[N-]
SMILESCACTVS3.385CC(C=C)=C[C]1(C)SC(=O)C(=C1O)CCCCN=[N+]=[N-]
SMILES_CANONICALOpenEye OEToolkits1.9.2C/C(=C\[C@@]1(C(=C(C(=O)S1)CCCCN=[N+]=[N-])O)C)/C=C
SMILESOpenEye OEToolkits1.9.2CC(=CC1(C(=C(C(=O)S1)CCCCN=[N+]=[N-])O)C)C=C

221716

PDB entries from 2024-06-26

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