Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3TH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H12ClN3O2S/c17-13-7-9-6-12(20-16(9)23-13)15(22)19-11-5-8-3-1-2-4-10(8)18-14(11)21/h1-4,6-7,11,20H,5H2,(H,18,21)(H,19,22)/t11-/m1/s1
2 InChIKey InChI 1.03 LJAHIGGEXIWVJG-LLVKDONJSA-N
3 SMILES ACDLabs 10.04 Clc2sc1nc(cc1c2)C(=O)NC4C(=O)Nc3ccccc3C4
4 SMILES CACTVS 3.341 Clc1sc2[nH]c(cc2c1)C(=O)N[CH]3Cc4ccccc4NC3=O
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)CC(C(=O)N2)NC(=O)c3cc4cc(sc4[nH]3)Cl
6 Canonical SMILES CACTVS 3.341 Clc1sc2[nH]c(cc2c1)C(=O)N[C@@H]3Cc4ccccc4NC3=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C[C@H](C(=O)N2)NC(=O)c3cc4cc(sc4[nH]3)Cl