Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1K0    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
2 InChIKey InChI 1.03 NETXMUIMUZJUTB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C2c3c(N=C(c1cc(c(OCCO)c(c1)C)C)N2)cc(OC)cc3OC
4 SMILES CACTVS 3.370 COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCO)c(C)c3
5 SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1OCCO)C)C2=Nc3cc(cc(c3C(=O)N2)OC)OC
6 Canonical SMILES CACTVS 3.370 COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCO)c(C)c3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cc(c1OCCO)C)C2=Nc3cc(cc(c3C(=O)N2)OC)OC