Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1NO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H20FN5O2S2/c1-10-12(9-27-18-23-15(20)8-16(21)24-18)22-17(28-10)11-3-4-13(25-2)14(7-11)26-6-5-19/h3-4,7-8H,5-6,9H2,1-2H3,(H4,20,21,23,24)
2 InChIKey InChI 1.03 KKVXVGPJAGIJNR-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 FCCOc1c(OC)ccc(c1)c2nc(c(s2)C)CSc3nc(N)cc(n3)N
4 SMILES CACTVS 3.370 COc1ccc(cc1OCCF)c2sc(C)c(CSc3nc(N)cc(N)n3)n2
5 SMILES OpenEye OEToolkits 1.7.6 Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N
6 Canonical SMILES CACTVS 3.370 COc1ccc(cc1OCCF)c2sc(C)c(CSc3nc(N)cc(N)n3)n2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N