Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : KLY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H20FN3/c1-13-8-17(22-18(20)9-13)6-5-15-10-14(4-3-7-21-2)11-16(19)12-15/h8-12,21H,5-7H2,1-2H3,(H2,20,22)
2 InChIKey InChI 1.03 YNFSNSWWKPMRND-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c2(cc(CCc1cc(C)cc(N)n1)cc(c2)F)C#CCNC
4 SMILES CACTVS 3.385 CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
5 SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCNC
6 Canonical SMILES CACTVS 3.385 CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCNC