Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : D6I    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H23N7O/c1-27(2)10-5-11-29-16-8-9-19(22-13-16)26-20-12-21(24-14-23-20)28-15-25-17-6-3-4-7-18(17)28/h3-4,6-9,12-15H,5,10-11H2,1-2H3,(H,22,23,24,26)
2 InChIKey InChI 1.03 VKUXBRRQHBTQPW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n2c1ccccc1n(c2)c4ncnc(Nc3ncc(OCCCN(C)C)cc3)c4
4 SMILES CACTVS 3.385 CN(C)CCCOc1ccc(Nc2cc(ncn2)n3cnc4ccccc34)nc1
5 SMILES OpenEye OEToolkits 1.9.2 CN(C)CCCOc1ccc(nc1)Nc2cc(ncn2)n3cnc4c3cccc4
6 Canonical SMILES CACTVS 3.385 CN(C)CCCOc1ccc(Nc2cc(ncn2)n3cnc4ccccc34)nc1
7 Canonical SMILES OpenEye OEToolkits 1.9.2 CN(C)CCCOc1ccc(nc1)Nc2cc(ncn2)n3cnc4c3cccc4