Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : K38    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H27N11O7/c24-18-12-20(29-6-27-18)33(8-31-12)22-16(38)14(36)9(40-22)4-26-3-1-2-11-32-13-19(25)28-7-30-21(13)34(11)23-17(39)15(37)10(5-35)41-23/h6-10,14-17,22-23,26,35-39H,3-5H2,(H2,24,27,29)(H2,25,28,30)/t9-,10-,14-,15-,16-,17-,22-,23-/m1/s1
2 InChIKey InChI 1.03 CGSYXPCXDPYUKS-MKWZPUSRSA-N
3 SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CNCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O
4 SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N
5 Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N)O)O)N