Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PW2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H16N2O5/c1-26-15-5-4-11-6-12(2-3-13(11)7-15)14-8-16(22)18(20-9-14)19(25)21-10-17(23)24/h2-9,22H,10H2,1H3,(H,21,25)(H,23,24)
2 InChIKey InChI 1.03 PJNFXXUNCQIGBZ-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 COc1ccc2cc(ccc2c1)c3cnc(c(O)c3)C(=O)NCC(O)=O
4 SMILES OpenEye OEToolkits 2.0.7 COc1ccc2cc(ccc2c1)c3cc(c(nc3)C(=O)NCC(=O)O)O
5 Canonical SMILES CACTVS 3.385 COc1ccc2cc(ccc2c1)c3cnc(c(O)c3)C(=O)NCC(O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc2cc(ccc2c1)c3cc(c(nc3)C(=O)NCC(=O)O)O