Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : TPS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
2 InChIKey InChI 1.03 HZSAJDVWZRBGIF-UHFFFAOYSA-O
3 SMILES ACDLabs 10.04 O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
4 SMILES CACTVS 3.341 Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1
5 SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O
6 Canonical SMILES CACTVS 3.341 Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O