Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : HOP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1
2 InChIKey InChI 1.03 OBWILOKKNDYPLX-HBMCJLEFSA-N
3 SMILES ACDLabs 10.04 O=C(O)CCCNC(=O)c1ccc(cc1)C3CCC(c2ccccc2)CC3O
4 SMILES CACTVS 3.341 O[CH]1C[CH](CC[CH]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3ccccc3
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C2CCC(C(C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O
6 Canonical SMILES CACTVS 3.341 O[C@H]1C[C@H](CC[C@@H]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3ccccc3
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)[C@H]2CC[C@@H]([C@H](C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O