Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : KT4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H16N2O4/c20-11-7-6-10(14(21)9-11)3-2-8-18-13-5-1-4-12-15(13)17(23)19-16(12)22/h1,4-7,9,18,20-21H,2-3,8H2,(H,19,22,23)
2 InChIKey InChI 1.03 VXZFLUMBYFLMPU-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 C1(=O)c2c(C(N1)=O)c(ccc2)NCCCc3ccc(cc3O)O
4 SMILES CACTVS 3.385 Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)c(O)c1
5 SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)NCCCc3ccc(cc3O)O)C(=O)NC2=O
6 Canonical SMILES CACTVS 3.385 Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)c(O)c1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)NCCCc3ccc(cc3O)O)C(=O)NC2=O