Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : IG7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C54H104N2O6S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(57)56-50(54(55)60)48-63-47-49(62-53(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)46-61-52(58)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-50H,4-48H2,1-3H3,(H2,55,60)(H,56,57)/t49-,50+/m0/s1
2 InChIKey InChI 1.06 YHUVNRUCZVBSAB-LOYCUKJKSA-N
3 SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)N[CH](CSC[CH](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(N)=O
4 SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N
5 Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(N)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N