Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1WM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H21N3O5/c27-21-13-7-18(8-14-21)4-2-1-3-17-5-9-20(10-6-17)25(32)28-23(26(33)29-34)24(31)19-11-15-22(30)16-12-19/h5-16,23-24,30-31,34H,27H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1
2 InChIKey InChI 1.03 WYPQPFTULGRIPE-ZEQRLZLVSA-N
3 SMILES ACDLabs 12.01 O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)C(O)c3ccc(O)cc3
4 SMILES CACTVS 3.385 Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[CH]([CH](O)c3ccc(O)cc3)C(=O)NO
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)NC(C(c3ccc(cc3)O)O)C(=O)NO
6 Canonical SMILES CACTVS 3.385 Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[C@@H]([C@@H](O)c3ccc(O)cc3)C(=O)NO
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)N[C@@H]([C@H](c3ccc(cc3)O)O)C(=O)NO