Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0VG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H22N6/c1-16-7-6-13-27(16)21-11-5-10-20(25-21)24-19-15-18(17-8-3-2-4-9-17)26-28-14-12-23-22(19)28/h2-5,8-12,14-16H,6-7,13H2,1H3,(H,24,25)/t16-/m0/s1
2 InChIKey InChI 1.03 OLNOLIZABHZSEW-INIZCTEOSA-N
3 SMILES ACDLabs 12.01 n1ccn2nc(cc(c12)Nc4nc(N3C(C)CCC3)ccc4)c5ccccc5
4 SMILES CACTVS 3.370 C[CH]1CCCN1c2cccc(Nc3cc(nn4ccnc34)c5ccccc5)n2
5 SMILES OpenEye OEToolkits 1.7.6 CC1CCCN1c2cccc(n2)Nc3cc(nn4c3ncc4)c5ccccc5
6 Canonical SMILES CACTVS 3.370 C[C@H]1CCCN1c2cccc(Nc3cc(nn4ccnc34)c5ccccc5)n2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]1CCCN1c2cccc(n2)Nc3cc(nn4c3ncc4)c5ccccc5