Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1M1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H14N4/c1-2-8-14-13(7-1)18-22-15-9-3-4-11-17(15)23(18)19(21-14)16-10-5-6-12-20-16/h1-12,19,21H/t19-/m1/s1
2 InChIKey InChI 1.03 ZMZZAQWHHFSQPH-LJQANCHMSA-N
3 SMILES ACDLabs 12.01 n2c1c(cccc1)n4c2c5c(NC4c3ncccc3)cccc5
4 SMILES CACTVS 3.370 N1[CH](n2c3ccccc3nc2c4ccccc14)c5ccccn5
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)-c3nc4ccccc4n3C(N2)c5ccccn5
6 Canonical SMILES CACTVS 3.370 N1[C@H](n2c3ccccc3nc2c4ccccc14)c5ccccn5
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)-c3nc4ccccc4n3[C@@H](N2)c5ccccn5