Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : A1APE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C26H38N5O21P3/c1-11-21(35)15(14(6-27-11)7-48-53(39,40)41)8-46-16-9-47-25(20(29-13(3)33)19(16)28-12(2)32)51-55(44,45)52-54(42,43)49-10-17-22(36)23(37)24(50-17)31-5-4-18(34)30-26(31)38/h4-6,16-17,19-20,22-25,35-37H,7-10H2,1-3H3,(H,28,32)(H,29,33)(H,42,43)(H,44,45)(H,30,34,38)(H2,39,40,41)/t16-,17+,19-,20+,22+,23+,24+,25+/m0/s1
2 InChIKey InChI 1.06 ZBCWDGZSCCDTDU-LIKBFOATSA-N
3 SMILES ACDLabs 12.01 O=C1C=CN(C(=O)N1)C1OC(COP(=O)(O)OP(=O)(O)OC2OCC(OCc3c(COP(=O)(O)O)cnc(C)c3O)C(NC(C)=O)C2NC(C)=O)C(O)C1O
4 SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](CO[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH]1NC(C)=O)OCc4c(O)c(C)ncc4CO[P](O)(O)=O
5 SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)COC2COC(C(C2NC(=O)C)NC(=O)C)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O
6 Canonical SMILES CACTVS 3.385 CC(=O)N[C@H]1[C@H](CO[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)OCc4c(O)c(C)ncc4CO[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)CO[C@H]2CO[C@@H]([C@@H]([C@H]2NC(=O)C)NC(=O)C)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O