Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : KY2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H30N10O3/c18-3-1-5-26(6-2-4-22-17(20)21)7-10-12(28)13(29)16(30-10)27-9-25-11-14(19)23-8-24-15(11)27/h8-10,12-13,16,28-29H,1-7,18H2,(H2,19,23,24)(H4,20,21,22)/t10-,12-,13-,16-/m1/s1
2 InChIKey InChI 1.03 ALBPVVFHRWZNEG-XNIJJKJLSA-N
3 SMILES CACTVS 3.385 NCCCN(CCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
4 SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCN)CCCNC(=N)N)O)O)N
5 Canonical SMILES CACTVS 3.385 NCCCN(CCCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
6 Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\N)/NCCCN(CCCN)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O