Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : Q13    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16-/m0/s1
2 InChIKey InChI 1.03 BGQWILAWEWZMTG-BBRMVZONSA-N
3 SMILES ACDLabs 12.01 n1c(N)cc(cc1COCC(N)C(OCc2nc(N)cc(c2)C)C)C
4 SMILES CACTVS 3.370 C[CH](OCc1cc(C)cc(N)n1)[CH](N)COCc2cc(C)cc(N)n2
5 SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)COCC(C(C)OCc2cc(cc(n2)N)C)N
6 Canonical SMILES CACTVS 3.370 C[C@H](OCc1cc(C)cc(N)n1)[C@@H](N)COCc2cc(C)cc(N)n2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)COC[C@@H]([C@H](C)OCc2cc(cc(n2)N)C)N