Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3AC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H15IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4-8,10H,3H2,1-2H3,(H,20,21)/b7-5+
2 InChIKey InChI 1.03 XMFUXIRAVPMVRS-FNORWQNLSA-N
3 SMILES ACDLabs 10.04 IC2=C(Oc1cc(\C=C\C#N)ccc1)C(=C(NC2=O)C)CC
4 SMILES CACTVS 3.341 CCC1=C(C)NC(=O)C(=C1Oc2cccc(C=CC#N)c2)I
5 SMILES OpenEye OEToolkits 1.5.0 CCC1=C(NC(=O)C(=C1Oc2cccc(c2)C=CC#N)I)C
6 Canonical SMILES CACTVS 3.341 CCC1=C(C)NC(=O)C(=C1Oc2cccc(\C=C\C#N)c2)I
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCC1=C(NC(=O)C(=C1Oc2cccc(c2)C=CC#N)I)C