Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 27S    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H23N3O5S/c1-4-10(5-2)24-11-6-9(13(21)22)7-16(12(11)18-8(3)20)14(23)19-15(17)25-16/h7,10-12H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H2,17,19,23)/t11-,12+,16-/m1/s1
2 InChIKey InChI 1.03 YPLGHUGDNRYXJS-BFQNTYOBSA-N
3 SMILES ACDLabs 12.01 O=C(O)C2=CC1(SC(=NC1=O)N)C(NC(=O)C)C(OC(CC)CC)C2
4 SMILES CACTVS 3.385 CCC(CC)O[CH]1CC(=C[C]2(SC(=NC2=O)N)[CH]1NC(C)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 CCC(CC)OC1CC(=CC2(C1NC(=O)C)C(=O)N=C(S2)N)C(=O)O
6 Canonical SMILES CACTVS 3.385 CCC(CC)O[C@@H]1CC(=C[C@@]2(SC(=NC2=O)N)[C@H]1NC(C)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(CC)O[C@@H]1CC(=C[C@@]2([C@H]1NC(=O)C)C(=O)N=C(S2)N)C(=O)O