Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3PM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H15NO3/c1-7(2,3)11-4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m1/s1
2 InChIKey InChI 1.03 DDCPKNYKNWXULB-RXMQYKEDSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(N)COC(C)(C)C
4 SMILES CACTVS 3.370 CC(C)(C)OC[CH](N)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.0 CC(C)(C)OCC(C(=O)O)N
6 Canonical SMILES CACTVS 3.370 CC(C)(C)OC[C@@H](N)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)(C)OC[C@H](C(=O)O)N