Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : FRX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H19ClN4O4S/c21-16-9-12-8-13(24-19(12)30-16)18(28)23-14-7-11-3-1-2-4-15(11)25(20(14)29)10-17(27)22-5-6-26/h1-4,8-9,14,24,26H,5-7,10H2,(H,22,27)(H,23,28)/t14-/m0/s1
2 InChIKey InChI 1.03 VUKPNWLGSLOHIF-AWEZNQCLSA-N
3 SMILES ACDLabs 10.04 Clc2sc1nc(cc1c2)C(=O)NC4C(=O)N(c3ccccc3C4)CC(=O)NCCO
4 SMILES CACTVS 3.341 OCCNC(=O)CN1C(=O)[CH](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)CC(C(=O)N2CC(=O)NCCO)NC(=O)c3cc4cc(sc4[nH]3)Cl
6 Canonical SMILES CACTVS 3.341 OCCNC(=O)CN1C(=O)[C@H](Cc2ccccc12)NC(=O)c3[nH]c4sc(Cl)cc4c3
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C[C@@H](C(=O)N2CC(=O)NCCO)NC(=O)c3cc4cc(sc4[nH]3)Cl