Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 28F    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H20N6O3S/c1-2-21-17(25)24-18-22-14-5-13(12-6-19-10-20-7-12)15(23-16(14)28-18)27-9-11-3-4-26-8-11/h5-7,10-11H,2-4,8-9H2,1H3,(H2,21,22,24,25)/t11-/m1/s1
2 InChIKey InChI 1.03 GVEJQEIIQCQRCC-LLVKDONJSA-N
3 SMILES ACDLabs 12.01 O=C(NCC)Nc1nc2cc(c(nc2s1)OCC3CCOC3)c4cncnc4
4 SMILES CACTVS 3.385 CCNC(=O)Nc1sc2nc(OC[CH]3CCOC3)c(cc2n1)c4cncnc4
5 SMILES OpenEye OEToolkits 1.7.6 CCNC(=O)Nc1nc2cc(c(nc2s1)OCC3CCOC3)c4cncnc4
6 Canonical SMILES CACTVS 3.385 CCNC(=O)Nc1sc2nc(OC[C@@H]3CCOC3)c(cc2n1)c4cncnc4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCNC(=O)Nc1nc2cc(c(nc2s1)OC[C@@H]3CCOC3)c4cncnc4