Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : F8J    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C30H39N7OS/c1-21(2)33-29(38)20-37-19-23(18-36-14-12-35(3)13-15-36)26-9-8-24(16-28(26)37)34-30(39)31-11-10-22-17-32-27-7-5-4-6-25(22)27/h4-9,16-17,19,21,32H,10-15,18,20H2,1-3H3,(H,33,38)(H2,31,34,39)
2 InChIKey InChI 1.03 DCSGGGDRUYCRAM-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n1(c3cc(ccc3c(c1)CN2CCN(C)CC2)NC(=S)NCCc4cnc5ccccc45)CC(=O)NC(C)C
4 SMILES CACTVS 3.385 CC(C)NC(=O)Cn1cc(CN2CCN(C)CC2)c3ccc(NC(=S)NCCc4c[nH]c5ccccc45)cc13
5 SMILES OpenEye OEToolkits 2.0.6 CC(C)NC(=O)Cn1cc(c2c1cc(cc2)NC(=S)NCCc3c[nH]c4c3cccc4)CN5CCN(CC5)C
6 Canonical SMILES CACTVS 3.385 CC(C)NC(=O)Cn1cc(CN2CCN(C)CC2)c3ccc(NC(=S)NCCc4c[nH]c5ccccc45)cc13
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)NC(=O)Cn1cc(c2c1cc(cc2)NC(=S)NCCc3c[nH]c4c3cccc4)CN5CCN(CC5)C