Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : BGH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H20N5O9P/c1-5(19)17-4-18(10-7(17)11(21)16-13(14)15-10)12-9(25-2)8(20)6(27-12)3-26-28(22,23)24/h6,8-9,12,20H,3-4H2,1-2H3,(H2,22,23,24)(H3,14,15,16,21)/t6-,8-,9-,12-/m1/s1
2 InChIKey InChI 1.03 RRIGHVHFMJOEOI-WOUKDFQISA-N
3 SMILES CACTVS 3.385 CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2CN(C(C)=O)C3=C2N=C(N)NC3=O
4 SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)O)O)OC
5 Canonical SMILES CACTVS 3.385 CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2CN(C(C)=O)C3=C2N=C(N)NC3=O
6 Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)OC