Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ZAF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H27N2O8P/c1-15(23-22(28)31-14-18-11-7-4-8-12-18)20(25)24-16(2)33(29,30)32-19(21(26)27)13-17-9-5-3-6-10-17/h3-12,15-16,19H,13-14H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t15-,16+,19-/m0/s1
2 InChIKey InChI 1.03 UPJNMOBJDSFRTI-FCEWJHQRSA-N
3 SMILES ACDLabs 10.04 O=C(O)C(OP(=O)(O)C(NC(=O)C(NC(=O)OCc1ccccc1)C)C)Cc2ccccc2
4 SMILES CACTVS 3.341 C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C)[P](O)(=O)O[CH](Cc2ccccc2)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)NC(C)P(=O)(O)OC(Cc1ccccc1)C(=O)O)NC(=O)OCc2ccccc2
6 Canonical SMILES CACTVS 3.341 C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)[P@](O)(=O)O[C@@H](Cc2ccccc2)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)N[C@@H](C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O)NC(=O)OCc2ccccc2