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SummaryGeometryRelated PDB entries

3LS

Summary
Name:3''',4'-bis(carboxymethyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene-5,5''''-dicarboxylic acid
Formula:C26 H16 O8 S5
Formal charge:0
Formula weight:616.725 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013''',4'-bis(carboxymethyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene-5,5''''-dicarboxylic acid
OpenEye OEToolkits1.7.65-[5-[5-[5-(5-carboxythiophen-2-yl)-3-(2-hydroxy-2-oxoethyl)thiophen-2-yl]thiophen-2-yl]-4-(2-hydroxy-2-oxoethyl)thiophen-2-yl]thiophene-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1sc(cc1)c5sc(c4sc(c2sc(cc2CC(=O)O)c3sc(C(=O)O)cc3)cc4)c(c5)CC(=O)O
InChIInChI1.03InChI=1S/C26H16O8S5/c27-21(28)9-11-7-19(13-1-5-17(35-13)25(31)32)38-23(11)15-3-4-16(37-15)24-12(10-22(29)30)8-20(39-24)14-2-6-18(36-14)26(33)34/h1-8H,9-10H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyInChI1.03SZFMXSCJFCPHEZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)Cc1cc(sc1c2sc(cc2)c3sc(cc3CC(O)=O)c4sc(cc4)C(O)=O)c5sc(cc5)C(O)=O
SMILESCACTVS3.385OC(=O)Cc1cc(sc1c2sc(cc2)c3sc(cc3CC(O)=O)c4sc(cc4)C(O)=O)c5sc(cc5)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(sc1c2c(cc(s2)c3ccc(s3)C(=O)O)CC(=O)O)c4c(cc(s4)c5ccc(s5)C(=O)O)CC(=O)O
SMILESOpenEye OEToolkits1.7.6c1cc(sc1c2c(cc(s2)c3ccc(s3)C(=O)O)CC(=O)O)c4c(cc(s4)c5ccc(s5)C(=O)O)CC(=O)O

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PDB entries from 2024-07-24

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