Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : J7C    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H18N8O3/c13-9-6-10(18-3-17-9)20(4-19-6)11-8(22)7(21)5(23-11)1-2-16-12(14)15/h3-5,7-8,11,21-22H,1-2H2,(H2,13,17,18)(H4,14,15,16)/t5-,7-,8-,11-/m1/s1
2 InChIKey InChI 1.03 OIGRVZYOOMUALG-IOSLPCCCSA-N
3 SMILES ACDLabs 12.01 n1c(c2c(nc1)n(cn2)C3C(C(O)C(CCN/C(N)=N)O3)O)N
4 SMILES CACTVS 3.385 NC(=N)NCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
5 SMILES OpenEye OEToolkits 1.7.6 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCNC(=N)N)O)O)N
6 Canonical SMILES CACTVS 3.385 NC(=N)NCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
7 Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\N)/NCC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O