Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 7SD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H25N7O/c1-16-10-22(24)28-17(2)21(16)12-25-23(31)20-11-27-30(15-20)14-19-6-4-18(5-7-19)13-29-9-3-8-26-29/h3-11,15H,12-14H2,1-2H3,(H2,24,28)(H,25,31)
2 InChIKey InChI 1.03 OINOKQVNBGAIMA-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Cc1c(c(C)nc(c1)N)CNC(c4cnn(Cc3ccc(Cn2nccc2)cc3)c4)=O
4 SMILES CACTVS 3.385 Cc1cc(N)nc(C)c1CNC(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2
5 SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1CNC(=O)c2cnn(c2)Cc3ccc(cc3)Cn4cccn4)C)N
6 Canonical SMILES CACTVS 3.385 Cc1cc(N)nc(C)c1CNC(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1CNC(=O)c2cnn(c2)Cc3ccc(cc3)Cn4cccn4)C)N