Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1ZN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16-,18-,19-/m0/s1
2 InChIKey InChI 1.03 HJVCHYDYCYBBQX-HLTLHRPFSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(C)C(N)/C=C/C(=C/C(C(OC)Cc1ccccc1)C)C
4 SMILES CACTVS 3.370 CO[CH](Cc1ccccc1)[CH](C)C=C(C)C=C[CH](N)[CH](C)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.0 CC(C=C(C)C=CC(C(C)C(=O)O)N)C(Cc1ccccc1)OC
6 Canonical SMILES CACTVS 3.370 CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@H](N)[C@H](C)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@@H](C=C(C)/C=C/[C@@H]([C@H](C)C(=O)O)N)[C@H](Cc1ccccc1)OC