Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3JW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
2 InChIKey InChI 1.03 XUZMWHLSFXCVMG-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(N4CC(n3ncc(c2ncnc1c2ccn1)c3)(C4)CC#N)CC
4 SMILES CACTVS 3.385 CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3ncnc4[nH]ccc34
5 SMILES OpenEye OEToolkits 1.9.2 CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4ncn3
6 Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3ncnc4[nH]ccc34
7 Canonical SMILES OpenEye OEToolkits 1.9.2 CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4ncn3