Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : M7V    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H17NO4/c1-2-3-4-10(9(14)15)5-6(10)7(11)8(12)13/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)/t6-,7-,10-/m0/s1
2 InChIKey InChI 1.03 CJQORTJFEFUXDX-BYULHYEWSA-N
3 SMILES ACDLabs 12.01 CCCCC1(C(C(C(O)=O)N)C1)C(O)=O
4 SMILES CACTVS 3.385 CCCC[C]1(C[CH]1[CH](N)C(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 2.0.7 CCCCC1(CC1C(C(=O)O)N)C(=O)O
6 Canonical SMILES CACTVS 3.385 CCCC[C@@]1(C[C@H]1[C@H](N)C(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC[C@@]1(C[C@H]1[C@@H](C(=O)O)N)C(=O)O