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SummaryGeometryRelated PDB entries

7BV

Summary
Name:(4S)-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Formula:C17 H19 N3 O2 S2
Formal charge:0
Formula weight:361.482 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(4~{S})-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C17H19N3O2S2/c21-17(22)13-10-23-15(19-13)16-18-12-6-5-11(9-14(12)24-16)20-7-3-1-2-4-8-20/h5-6,9,13H,1-4,7-8,10H2,(H,21,22)/t13-/m1/s1
InChIKeyInChI1.03GRFYBXURSQOJAN-CYBMUJFWSA-N
SMILES_CANONICALCACTVS3.385OC(=O)[C@H]1CSC(=N1)c2sc3cc(ccc3n2)N4CCCCCC4
SMILESCACTVS3.385OC(=O)[CH]1CSC(=N1)c2sc3cc(ccc3n2)N4CCCCCC4
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc2c(cc1N3CCCCCC3)sc(n2)C4=N[C@H](CS4)C(=O)O
SMILESOpenEye OEToolkits2.0.6c1cc2c(cc1N3CCCCCC3)sc(n2)C4=NC(CS4)C(=O)O

221716

PDB entries from 2024-06-26

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