Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : M2W    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H25N3O7S/c1-7(24-2)11(14(22)23)17-12(19)9(6-25)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,25H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t7-,8-,9-,11+/m0/s1
2 InChIKey InChI 1.03 LVCFAJQOVSJZGP-FTYOSLGDSA-N
3 SMILES ACDLabs 12.01 O=C(NC(C(=O)O)C(OC)C)C(NC(=O)CCCC(C(=O)O)N)CS
4 SMILES CACTVS 3.385 CO[CH](C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.9.2 CC(C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N)OC
6 Canonical SMILES CACTVS 3.385 CO[C@@H](C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H]([C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N)OC