Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ITP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6-
2 InChIKey InChI 1.03 PUVHMWJJTITUGO-FICORBCRSA-N
3 SMILES ACDLabs 10.04 O=P(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1O)(O)O
4 SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O
5 SMILES OpenEye OEToolkits 1.5.0 C1(C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O
6 Canonical SMILES CACTVS 3.341 O[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@@H](O)[C@@H](O[P](O)(O)=O)[C@@H]1O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C1([C@@H]([C@H](C([C@H]([C@@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O