Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : T0T    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H22NO6P/c20-16-4-2-1-3-14(16)8-5-13-6-9-15(10-7-13)18-11-17(21)19(26-18)12-25-27(22,23)24/h1-10,17-19,21H,11-12,20H2,(H2,22,23,24)/b8-5+/t17-,18+,19+/m0/s1
2 InChIKey InChI 1.03 NAVOUHWZGHPJBG-YOKLGZCWSA-N
3 SMILES ACDLabs 12.01 O=P(O)(OCC3OC(c2ccc(\C=C\c1ccccc1N)cc2)CC3O)O
4 SMILES CACTVS 3.385 Nc1ccccc1C=Cc2ccc(cc2)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C=Cc2ccc(cc2)C3CC(C(O3)COP(=O)(O)O)O)N
6 Canonical SMILES CACTVS 3.385 Nc1ccccc1/C=C/c2ccc(cc2)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)/C=C/c2ccc(cc2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N