Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H14N5O6PS/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(18,19)23/h3-6,16H,1-2H2,(H2,18,19,23)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
2 InChIKey InChI 1.03 PSIUGNOLTIFXCJ-KVQBGUIXSA-N
3 SMILES ACDLabs 10.04 O=P(O)(S)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
4 SMILES CACTVS 3.341 NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(S)=O)O3
5 SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1C3CC(C(O3)COP(=O)(O)S)O)N=C(NC2=O)N
6 Canonical SMILES CACTVS 3.341 NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(S)=O)O3
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)S)O)N=C(NC2=O)N