Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 365    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H27BN6O10P/c23-7-13-11-3-1-4-12(33-6-2-5-29)15(11)22(36-13)37-17-14(8-34-39(30,31)32)35-21(18(17)38-22)28-10-27-16-19(24)25-9-26-20(16)28/h1,3-4,9-10,13-14,17-18,21,29H,2,5-8,23H2,(H2,24,25,26)(H2,30,31,32)/q-1/p-2/t13-,14-,17-,18-,21-,22+/m1/s1
2 InChIKey InChI 1.03 SQCWYVPZBCHHDX-ZKDXOGESSA-L
3 SMILES CACTVS 3.370 NC[CH]1O[B-]2(O[CH]3[CH](CO[P](O)(O)=O)O[CH]([CH]3O2)n4cnc5c(N)ncnc45)c6c(OCCCO)cccc16
4 SMILES OpenEye OEToolkits 1.7.6 [B-]12(c3c(cccc3OCCCO)C(O1)CN)OC4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)(O)O
5 Canonical SMILES CACTVS 3.370 NC[C@H]1O[B-]2(O[C@@H]3[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4cnc5c(N)ncnc45)c6c(OCCCO)cccc16
6 Canonical SMILES OpenEye OEToolkits 1.7.6 [B-]12(c3c(cccc3OCCCO)[C@H](O1)CN)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)(O)O