Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3J7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H19N7/c1-18(2,19)10-21-17-13-5-6-20-9-15(13)23-16(24-17)11-3-4-14-12(7-11)8-22-25-14/h3-9H,10,19H2,1-2H3,(H,22,25)(H,21,23,24)
2 InChIKey InChI 1.03 PTOPXBFSXASLNA-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n2cc1cc(ccc1n2)c4nc3cnccc3c(n4)NCC(N)(C)C
4 SMILES CACTVS 3.385 CC(C)(N)CNc1nc(nc2cnccc12)c3ccc4[nH]ncc4c3
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)(CNc1c2ccncc2nc(n1)c3ccc4c(c3)cn[nH]4)N
6 Canonical SMILES CACTVS 3.385 CC(C)(N)CNc1nc(nc2cnccc12)c3ccc4[nH]ncc4c3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(CNc1c2ccncc2nc(n1)c3ccc4c(c3)cn[nH]4)N