Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : K5G    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H16BrNO3S/c15-10-3-1-4-11(9-10)19-7-2-5-13(17)16-12-6-8-20-14(12)18/h1,3-4,9,12H,2,5-8H2,(H,16,17)/t12-/m0/s1
2 InChIKey InChI 1.03 WTRVPDIAMVDWRQ-LBPRGKRZSA-N
3 SMILES ACDLabs 12.01 Brc2cc(OCCCC(NC1C(SCC1)=O)=O)ccc2
4 SMILES CACTVS 3.385 Brc1cccc(OCCCC(=O)N[CH]2CCSC2=O)c1
5 SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Br)OCCCC(=O)NC2CCSC2=O
6 Canonical SMILES CACTVS 3.385 Brc1cccc(OCCCC(=O)N[C@H]2CCSC2=O)c1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Br)OCCCC(=O)N[C@H]2CCSC2=O