Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : H5Y    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H27N5O4/c1-5-27(13-12-26(2)3)22(29)19-15-25-28(20-14-17(23(30)31)10-11-24-20)21(19)16-6-8-18(32-4)9-7-16/h6-11,14-15H,5,12-13H2,1-4H3,(H,30,31)
2 InChIKey InChI 1.03 ICCHWGKLRKRQKD-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c3(OC)ccc(c1c(cnn1c2cc(C(=O)O)ccn2)C(=O)N(CCN(C)C)CC)cc3
4 SMILES CACTVS 3.385 CCN(CCN(C)C)C(=O)c1cnn(c2cc(ccn2)C(O)=O)c1c3ccc(OC)cc3
5 SMILES OpenEye OEToolkits 2.0.6 CCN(CCN(C)C)C(=O)c1cnn(c1c2ccc(cc2)OC)c3cc(ccn3)C(=O)O
6 Canonical SMILES CACTVS 3.385 CCN(CCN(C)C)C(=O)c1cnn(c2cc(ccn2)C(O)=O)c1c3ccc(OC)cc3
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CCN(CCN(C)C)C(=O)c1cnn(c1c2ccc(cc2)OC)c3cc(ccn3)C(=O)O