Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : M5D    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H23N7O/c1-12-6-15(12)19(27)26-5-4-25(10-13(26)2)17-9-21-16(7-20)18(23-17)14-8-22-24(3)11-14/h8-9,11-13,15H,4-6,10H2,1-3H3/t12-,13-,15-/m1/s1
2 InChIKey InChI 1.03 GXEXIUKEWXZCEF-UMVBOHGHSA-N
3 SMILES ACDLabs 12.01 c1(nc(cnc1C#N)N2CC(N(CC2)C(C3C(C3)C)=O)C)c4cnn(C)c4
4 SMILES CACTVS 3.385 C[CH]1C[CH]1C(=O)N2CCN(C[CH]2C)c3cnc(C#N)c(n3)c4cnn(C)c4
5 SMILES OpenEye OEToolkits 2.0.7 CC1CC1C(=O)N2CCN(CC2C)c3cnc(c(n3)c4cnn(c4)C)C#N
6 Canonical SMILES CACTVS 3.385 C[C@@H]1C[C@H]1C(=O)N2CCN(C[C@H]2C)c3cnc(C#N)c(n3)c4cnn(C)c4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1C[C@H]1C(=O)N2CCN(C[C@H]2C)c3cnc(c(n3)c4cnn(c4)C)C#N