Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0TK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H13N2O5P/c6-3-1-2-4(7)5(8)12-13(9,10)11/h4H,1-3,6-7H2,(H2,9,10,11)/t4-/m1/s1
2 InChIKey InChI 1.03 MNDHJWIHMSHXOW-SCSAIBSYSA-N
3 SMILES ACDLabs 12.01 O=P(OC(=O)C(N)CCCN)(O)O
4 SMILES CACTVS 3.370 NCCC[CH](N)C(=O)O[P](O)(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 C(CC(C(=O)OP(=O)(O)O)N)CN
6 Canonical SMILES CACTVS 3.370 NCCC[C@@H](N)C(=O)O[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C(C[C@H](C(=O)OP(=O)(O)O)N)CN