Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 94I    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H21N9O/c17-13-12(15(26)24-16(18)19)22-11(10-7-20-9-21-8-10)14(23-13)25-5-3-1-2-4-6-25/h7-9H,1-6H2,(H2,17,23)(H4,18,19,24,26)
2 InChIKey InChI 1.03 BIKUTIAECDVFLJ-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCCC3
4 SMILES OpenEye OEToolkits 2.0.6 c1c(cncn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N3CCCCCC3
5 Canonical SMILES CACTVS 3.385 NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCCC3
6 Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(\N)/NC(=O)c1c(nc(c(n1)c2cncnc2)N3CCCCCC3)N