Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MHR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)
2 InChIKey InChI 1.03 ZHMRPXZRUZLCNL-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 n1ccc(OCCC)c2c1ncc2c3nc(ncc3)N
4 SMILES CACTVS 3.341 CCCOc1ccnc2[nH]cc(c3ccnc(N)n3)c12
5 SMILES OpenEye OEToolkits 1.5.0 CCCOc1ccnc2c1c(c[nH]2)c3ccnc(n3)N
6 Canonical SMILES CACTVS 3.341 CCCOc1ccnc2[nH]cc(c3ccnc(N)n3)c12
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCCOc1ccnc2c1c(c[nH]2)c3ccnc(n3)N