Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : TPO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1
2 InChIKey InChI 1.03 USRGIUJOYOXOQJ-GBXIJSLDSA-N
3 SMILES ACDLabs 10.04 O=P(O)(O)OC(C(N)C(=O)O)C
4 SMILES CACTVS 3.341 C[CH](O[P](O)(O)=O)[CH](N)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(C(C(=O)O)N)OP(=O)(O)O
6 Canonical SMILES CACTVS 3.341 C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O