Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : H6O    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H28N4O4/c1-2-15-17(18(20)23-19(21)22-15)27-11-5-10-26-16-7-4-3-6-13(16)8-9-14(25)12-24/h3-4,6-7,14,24-25H,2,5,8-12H2,1H3,(H4,20,21,22,23)/t14-/m0/s1
2 InChIKey InChI 1.03 OLZJTRCFEVMRFD-AWEZNQCLSA-N
3 SMILES ACDLabs 12.01 CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(O)CO
4 SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[CH](O)CO
5 SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(CO)O
6 Canonical SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[C@H](O)CO
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC[C@@H](CO)O