Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : B5S    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H25N3O4/c1-29-20-13-18(12-19(27)15-20)25-17-8-9-21(22(14-17)30-11-5-10-24)23(28)26-16-6-3-2-4-7-16/h2-4,6-9,12-15,25,27H,5,10-11,24H2,1H3,(H,26,28)/p+1
2 InChIKey InChI 1.03 TUABKEMVLJKHPG-UHFFFAOYSA-O
3 SMILES ACDLabs 12.01 O=C(Nc1ccccc1)c2ccc(cc2OCCC[NH3+])Nc3cc(O)cc(OC)c3
4 SMILES CACTVS 3.385 COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCC[NH3+])c2)c1
5 SMILES OpenEye OEToolkits 1.7.6 COc1cc(cc(c1)O)Nc2ccc(c(c2)OCCC[NH3+])C(=O)Nc3ccccc3
6 Canonical SMILES CACTVS 3.385 COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCC[NH3+])c2)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cc(cc(c1)O)Nc2ccc(c(c2)OCCC[NH3+])C(=O)Nc3ccccc3