Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3KS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H28N4O9/c1-8(19-9(2)22)14(24)21-12(17(29)30)6-7-13(23)20-11(16(27)28)5-3-4-10(18)15(25)26/h8,10-12H,3-7,18H2,1-2H3,(H,19,22)(H,20,23)(H,21,24)(H,25,26)(H,27,28)(H,29,30)/t8-,10+,11-,12+/m0/s1
2 InChIKey InChI 1.03 TWGWYWBHDIWICS-ZDDJMSTPSA-N
3 SMILES ACDLabs 12.01 O=C(NC(C(=O)O)CCCC(C(=O)O)N)CCC(C(=O)O)NC(=O)C(NC(=O)C)C
4 SMILES CACTVS 3.385 C[CH](NC(C)=O)C(=O)N[CH](CCC(=O)N[CH](CCC[CH](N)C(O)=O)C(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.9.2 CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)O)C(=O)O)NC(=O)C
6 Canonical SMILES CACTVS 3.385 C[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)O)C(=O)O)NC(=O)C