Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 64A    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H16N2O7/c1-6-5-15(13(21)14-10(6)16)7-2-3-8(4-7)22-9(11(17)18)12(19)20/h5,7-9H,2-4H2,1H3,(H,17,18)(H,19,20)(H,14,16,21)/t7-,8+/m1/s1
2 InChIKey InChI 1.03 LBUPGXBDONMGHG-SFYZADRCSA-N
3 SMILES ACDLabs 12.01 C1(=O)C(C)=CN(C(N1)=O)C2CCC(OC(C(=O)O)C(=O)O)C2
4 SMILES CACTVS 3.385 CC1=CN([CH]2CC[CH](C2)OC(C(O)=O)C(O)=O)C(=O)NC1=O
5 SMILES OpenEye OEToolkits 2.0.4 CC1=CN(C(=O)NC1=O)C2CCC(C2)OC(C(=O)O)C(=O)O
6 Canonical SMILES CACTVS 3.385 CC1=CN([C@@H]2CC[C@@H](C2)OC(C(O)=O)C(O)=O)C(=O)NC1=O
7 Canonical SMILES OpenEye OEToolkits 2.0.4 CC1=CN(C(=O)NC1=O)[C@@H]2CC[C@@H](C2)OC(C(=O)O)C(=O)O