Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4ZN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H22NO4P/c1-10(2)8-12(14(16)17)9-20(18,19)13(15)11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,15H2,1-2H3,(H,16,17)(H,18,19)/t12-,13-/m1/s1
2 InChIKey InChI 1.03 RUYPIGFYJMPICK-CHWSQXEVSA-N
3 SMILES ACDLabs 12.01 NC(c1ccccc1)P(CC(CC(C)C)C(=O)O)(O)=O
4 SMILES CACTVS 3.385 CC(C)C[CH](C[P](O)(=O)[CH](N)c1ccccc1)C(O)=O
5 SMILES OpenEye OEToolkits 1.9.2 CC(C)CC(CP(=O)(C(c1ccccc1)N)O)C(=O)O
6 Canonical SMILES CACTVS 3.385 CC(C)C[C@H](C[P](O)(=O)[C@@H](N)c1ccccc1)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)C[C@H](CP(=O)([C@H](c1ccccc1)N)O)C(=O)O