Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6C6    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H22N5O7P/c21-11-9(5-26-28(23,24)25)27-15(12(11)22)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-22H,1-5H2,(H,16,17,19)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
2 InChIKey InChI 1.03 ZLXWBMMFOMQXRH-SDBHATRESA-N
3 SMILES ACDLabs 12.01 O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NC3CCCC3)C(O)C4O
4 SMILES CACTVS 3.370 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(NC4CCCC4)ncnc23
5 SMILES OpenEye OEToolkits 1.7.6 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)NC4CCCC4
6 Canonical SMILES CACTVS 3.370 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NC4CCCC4)ncnc23
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC4CCCC4