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SummaryGeometryRelated PDB entries

QBX

Summary
Name:{[(10R)-2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl]sulfanyl}acetic acid
Formula:C16 H13 Cl O2 S2
Formal charge:0
Formula weight:336.856 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{[(10R)-2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl]sulfanyl}acetic acid
OpenEye OEToolkits2.0.72-[[(6~{R})-3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CSC1Cc2cc(Cl)ccc2Sc2ccccc12
InChIInChI1.06InChI=1S/C16H13ClO2S2/c17-11-5-6-13-10(7-11)8-15(20-9-16(18)19)12-3-1-2-4-14(12)21-13/h1-7,15H,8-9H2,(H,18,19)/t15-/m1/s1
InChIKeyInChI1.06KJHPPRXFYCSKDF-OAHLLOKOSA-N
SMILES_CANONICALCACTVS3.385OC(=O)CS[C@@H]1Cc2cc(Cl)ccc2Sc3ccccc13
SMILESCACTVS3.385OC(=O)CS[CH]1Cc2cc(Cl)ccc2Sc3ccccc13
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)[C@@H](Cc3cc(ccc3S2)Cl)SCC(=O)O
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)C(Cc3cc(ccc3S2)Cl)SCC(=O)O

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PDB entries from 2024-07-10

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