Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : G28    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H21N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h6,8,10-11H,4-5,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,11+/m0/s1
2 InChIKey InChI 1.03 YQUCNOUQEZHVSC-JMJZKYOTSA-N
3 SMILES ACDLabs 12.01 C(O)(=O)C1=CC(C(NC(=O)C)C(O1)C(=O)N(CC)CC)N
4 SMILES CACTVS 3.385 CCN(CC)C(=O)[CH]1OC(=C[CH](N)[CH]1NC(C)=O)C(O)=O
5 SMILES OpenEye OEToolkits 2.0.7 CCN(CC)C(=O)C1C(C(C=C(O1)C(=O)O)N)NC(=O)C
6 Canonical SMILES CACTVS 3.385 CCN(CC)C(=O)[C@@H]1OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCN(CC)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N)NC(=O)C