Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : S09    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C24H21N3O5/c28-20-8-4-7-17-18(20)13-19(23(30)31)21(17)27-22(29)14-9-11-16(12-10-14)26-24(32)25-15-5-2-1-3-6-15/h1-12,19,21,28H,13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t19-,21+/m1/s1
2 InChIKey InChI 1.06 UCQXDGPOPJQAQB-CTNGQTDRSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1ccccc1)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
4 SMILES CACTVS 3.385 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)Nc4ccccc4)cc3
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)NC(=O)Nc2ccc(cc2)C(=O)NC3c4cccc(c4CC3C(=O)O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)Nc4ccccc4)cc3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)NC(=O)Nc2ccc(cc2)C(=O)N[C@H]3c4cccc(c4C[C@H]3C(=O)O)O