Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : SDX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H46N7O22P3/c1-27(2,21(41)24(42)31-7-5-16(37)30-6-3-4-14(36)8-28(45,26(43)44)9-17(38)39)11-54-60(51,52)57-59(49,50)53-10-15-20(56-58(46,47)48)19(40)25(55-15)35-13-34-18-22(29)32-12-33-23(18)35/h12-13,15,19-21,24-25,31,40-42,45H,3-11H2,1-2H3,(H,30,37)(H,38,39)(H,43,44)(H,49,50)(H,51,52)(H2,29,32,33)(H2,46,47,48)/t15-,19-,20-,21+,24+,25-,28-/m1/s1
2 InChIKey InChI 1.03 JCKIRWYQPYQCEC-LWCHDFGBSA-N
3 SMILES ACDLabs 10.04 O=C(O)C(O)(CC(=O)O)CC(=O)CCCNC(=O)CCNC(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
4 SMILES CACTVS 3.341 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)[CH](O)NCCC(=O)NCCCC(=O)C[C](O)(CC(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(NCCC(=O)NCCCC(=O)CC(CC(=O)O)(C(=O)O)O)O)O
6 Canonical SMILES CACTVS 3.341 CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H](O)NCCC(=O)NCCCC(=O)C[C@@](O)(CC(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H]([C@@H](NCCC(=O)NCCCC(=O)C[C@@](CC(=O)O)(C(=O)O)O)O)O