Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : JSA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H38N6O7S/c1-2-3-4-5-6-7-8-9-10-11-16(29)27-36(32,33)34-12-15-18(30)19(31)22(35-15)28-14-26-17-20(23)24-13-25-21(17)28/h13-16,18-19,22,27,29-31H,2-12H2,1H3,(H2,23,24,25)/t15-,16-,18-,19-,22-/m1/s1
2 InChIKey InChI 1.03 MDBNEGOGGFLHNH-FBLYDNEXSA-N
3 SMILES ACDLabs 12.01 c23n(C1OC(COS(NC(CCCCCCCCCCC)O)(=O)=O)C(C1O)O)cnc2c(ncn3)N
4 SMILES CACTVS 3.385 CCCCCCCCCCC[CH](O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
5 SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCC(NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O
6 Canonical SMILES CACTVS 3.385 CCCCCCCCCCC[C@@H](O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCC[C@H](NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O