Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QA7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H22N5O9P/c1-7(2)3-8(22)16(25)30-31(26,27)28-4-9-11(23)12(24)15(29-9)21-6-20-10-13(17)18-5-19-14(10)21/h5-7,9,11-12,15,23-24H,3-4H2,1-2H3,(H,26,27)(H2,17,18,19)/t9-,11-,12-,15-/m1/s1
2 InChIKey InChI 1.03 QRKXCZFTEMACEI-SDBHATRESA-N
3 SMILES ACDLabs 12.01 CC(C)CC(C(=O)OP(OCC1OC(C(C1O)O)n3cnc2c(N)ncnc23)(=O)O)=O
4 SMILES CACTVS 3.385 CC(C)CC(=O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
5 SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(=O)C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
6 Canonical SMILES CACTVS 3.385 CC(C)CC(=O)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(=O)C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O