Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : KAF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H30N2O6/c31-25(29-23(27(33)34)18-20-10-4-1-5-11-20)16-17-28(35,36)24(19-21-12-6-2-7-13-21)30-26(32)22-14-8-3-9-15-22/h1-15,23-24,35-36H,16-19H2,(H,29,31)(H,30,32)(H,33,34)/t23-,24-/m0/s1
2 InChIKey InChI 1.03 XSYPPQBCHNRTIT-ZEQRLZLVSA-N
3 SMILES ACDLabs 10.04 O=C(O)C(NC(=O)CCC(O)(O)C(NC(=O)c1ccccc1)Cc2ccccc2)Cc3ccccc3
4 SMILES CACTVS 3.341 OC(=O)[CH](Cc1ccccc1)NC(=O)CCC(O)(O)[CH](Cc2ccccc2)NC(=O)c3ccccc3
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(C(=O)O)NC(=O)CCC(C(Cc2ccccc2)NC(=O)c3ccccc3)(O)O
6 Canonical SMILES CACTVS 3.341 OC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(O)(O)[C@H](Cc2ccccc2)NC(=O)c3ccccc3
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCC([C@H](Cc2ccccc2)NC(=O)c3ccccc3)(O)O