Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0VH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H25N7O/c1-2-11-6-5-9-15(21-11)23-14-10-16(24-25-17(14)18(20)26)22-13-8-4-3-7-12(13)19/h5-6,9-10,12-13H,2-4,7-8,19H2,1H3,(H2,20,26)(H2,21,22,23,24)/t12-,13+/m0/s1
2 InChIKey InChI 1.03 WDVJRXQKCPLXTN-QWHCGFSZSA-N
3 SMILES ACDLabs 12.01 O=C(c2nnc(cc2Nc1nc(ccc1)CC)NC3CCCCC3N)N
4 SMILES CACTVS 3.370 CCc1cccc(Nc2cc(N[CH]3CCCC[CH]3N)nnc2C(N)=O)n1
5 SMILES OpenEye OEToolkits 1.7.6 CCc1cccc(n1)Nc2cc(nnc2C(=O)N)NC3CCCCC3N
6 Canonical SMILES CACTVS 3.370 CCc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCc1cccc(n1)Nc2cc(nnc2C(=O)N)N[C@@H]3CCCC[C@@H]3N