Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4HV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H22N2O5/c1-28-20-7-6-17(10-22(20)29-2)21-11-18(14-30-21)23(27)25-19(13-26)9-15-4-3-5-16(8-15)12-24/h3-8,10-11,14,19,26H,9,13H2,1-2H3,(H,25,27)/t19-/m1/s1
2 InChIKey InChI 1.03 WYLRQKDQMNFNCH-LJQANCHMSA-N
3 SMILES ACDLabs 12.01 O=C(c1cc(oc1)c2cc(OC)c(OC)cc2)NC(Cc3cccc(C#N)c3)CO
4 SMILES CACTVS 3.370 COc1ccc(cc1OC)c2occ(c2)C(=O)N[CH](CO)Cc3cccc(c3)C#N
5 SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OC)c2cc(co2)C(=O)NC(Cc3cccc(c3)C#N)CO
6 Canonical SMILES CACTVS 3.370 COc1ccc(cc1OC)c2occ(c2)C(=O)N[C@@H](CO)Cc3cccc(c3)C#N
7 Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OC)c2cc(co2)C(=O)N[C@H](Cc3cccc(c3)C#N)CO