Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : C5B    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/t4-,7+/m1/s1
2 InChIKey InChI 1.03 YFYNOWXBIBKGHB-FBCQKBJTSA-N
3 SMILES ACDLabs 10.04 O=C(O)C1(N)CC(C(=O)O)CC1
4 SMILES CACTVS 3.341 N[C]1(CC[CH](C1)C(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 C1CC(CC1C(=O)O)(C(=O)O)N
6 Canonical SMILES CACTVS 3.341 N[C@]1(CC[C@H](C1)C(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C1C[C@](C[C@@H]1C(=O)O)(C(=O)O)N