Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : YM6    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C14H16N6O/c15-5-9-7-20(3-4-21-9)14-12-10-1-2-16-6-11(10)19-13(12)17-8-18-14/h1-2,6,8-9H,3-5,7,15H2,(H,17,18,19)/t9-/m1/s1
2 InChIKey InChI 1.06 ZOMFTMSIQWYIQV-SECBINFHSA-N
3 SMILES CACTVS 3.385 NC[CH]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23
4 SMILES OpenEye OEToolkits 2.0.7 c1cncc2c1c3c([nH]2)ncnc3N4CCOC(C4)CN
5 Canonical SMILES CACTVS 3.385 NC[C@@H]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cncc2c1c3c([nH]2)ncnc3N4CCO[C@@H](C4)CN