Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : EJB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H32N6O3S/c1-2-17-15(6-5-9-26-17)12-25-8-3-4-11-33-13-18-19(30)20(31)23(32-18)29-10-7-16-21(24)27-14-28-22(16)29/h5-7,9-10,14,18-20,23,25,30-31H,2-4,8,11-13H2,1H3,(H2,24,27,28)/t18-,19-,20-,23-/m1/s1
2 InChIKey InChI 1.03 SBQBBUZLJIAJBR-GLHSZLCASA-N
3 SMILES ACDLabs 12.01 CCc1ncccc1CNCCCCSCC1OC(n2ccc3c(N)ncnc32)C(O)C1O
4 SMILES CACTVS 3.385 CCc1ncccc1CNCCCCSC[CH]2O[CH]([CH](O)[CH]2O)n3ccc4c(N)ncnc34
5 SMILES OpenEye OEToolkits 2.0.7 CCc1c(cccn1)CNCCCCSCC2C(C(C(O2)n3ccc4c3ncnc4N)O)O
6 Canonical SMILES CACTVS 3.385 CCc1ncccc1CNCCCCSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc4c(N)ncnc34
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(cccn1)CNCCCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3ccc4c3ncnc4N)O)O