Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2G2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H22N3O12P/c14-6(11(20)21)1-3-9(17)15-8(13(24)25)5-28-29(26,27)16-7(12(22)23)2-4-10(18)19/h6-8H,1-5,14H2,(H,15,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H2,16,26,27)/t6-,7-,8-/m0/s1
2 InChIKey InChI 1.03 KSAFNYJPIDGLBS-FXQIFTODSA-N
3 SMILES ACDLabs 12.01 O=P(OCC(NC(=O)CCC(C(=O)O)N)C(=O)O)(O)NC(C(=O)O)CCC(=O)O
4 SMILES CACTVS 3.385 N[CH](CCC(=O)N[CH](CO[P](O)(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.9.2 C(CC(=O)NC(COP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O)C(C(=O)O)N
6 Canonical SMILES CACTVS 3.385 N[C@@H](CCC(=O)N[C@@H](CO[P](O)(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.9.2 C(CC(=O)N[C@@H](COP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)C(=O)O)[C@@H](C(=O)O)N