Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : BZ1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
2 InChIKey InChI 1.03 HCRKCZRJWPKOAR-JTQLQIEISA-N
3 SMILES ACDLabs 12.01 O=S(=O)(c1sc2c(c1)C(NCC)CN(S2(=O)=O)CCCOC)N
4 SMILES CACTVS 3.385 CCN[CH]1CN(CCCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
5 SMILES OpenEye OEToolkits 1.7.6 CCNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCCOC
6 Canonical SMILES CACTVS 3.385 CCN[C@H]1CN(CCCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCN[C@H]1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCCOC