Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ME5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H20ClN3O3S/c23-19-12-11-18(30-19)22(29)25-17-5-3-4-16(17)24-21(28)14-7-9-15(10-8-14)26-13-2-1-6-20(26)27/h1-2,6-13,16-17H,3-5H2,(H,24,28)(H,25,29)/t16-,17+/m0/s1
2 InChIKey InChI 1.03 QCPYHSAHOYXXQK-DLBZAZTESA-N
3 SMILES ACDLabs 10.04 O=C(NC3CCCC3NC(=O)c2ccc(N1C=CC=CC1=O)cc2)c4sc(Cl)cc4
4 SMILES CACTVS 3.341 Clc1sc(cc1)C(=O)N[CH]2CCC[CH]2NC(=O)c3ccc(cc3)N4C=CC=CC4=O
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)NC2CCCC2NC(=O)c3ccc(s3)Cl)N4C=CC=CC4=O
6 Canonical SMILES CACTVS 3.341 Clc1sc(cc1)C(=O)N[C@@H]2CCC[C@@H]2NC(=O)c3ccc(cc3)N4C=CC=CC4=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)N[C@H]2CCC[C@H]2NC(=O)c3ccc(s3)Cl)N4C=CC=CC4=O