Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1O6    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H29NO4/c1-16(2)25(23(26)18-11-9-17(3)10-12-18)22-14-13-20(15-21(22)24(27)28)29-19-7-5-4-6-8-19/h4-8,13-18H,9-12H2,1-3H3,(H,27,28)/t17-,18-
2 InChIKey InChI 1.03 ICLINNCKFPTXOX-IYARVYRRSA-N
3 SMILES ACDLabs 12.01 O=C(N(c2ccc(Oc1ccccc1)cc2C(=O)O)C(C)C)C3CCC(C)CC3
4 SMILES CACTVS 3.370 CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2ccc(Oc3ccccc3)cc2C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccccc3)C(C)C
6 Canonical SMILES CACTVS 3.370 CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c2ccc(Oc3ccccc3)cc2C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccccc3)C(C)C