Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : K9L    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H20FN5/c20-16-3-1-2-14(11-16)10-15-12-18(15)22-6-4-17-5-7-23-19(24-17)25-9-8-21-13-25/h1-3,5,7-9,11,13,15,18,22H,4,6,10,12H2/t15-,18-/m0/s1
2 InChIKey InChI 1.03 CYEVFFVOLRMDHH-YJBOKZPZSA-N
3 SMILES ACDLabs 12.01 Fc1cccc(c1)CC4CC4NCCc2nc(ncc2)n3ccnc3
4 SMILES CACTVS 3.385 Fc1cccc(C[CH]2C[CH]2NCCc3ccnc(n3)n4ccnc4)c1
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)F)CC2CC2NCCc3ccnc(n3)n4ccnc4
6 Canonical SMILES CACTVS 3.385 Fc1cccc(C[C@H]2C[C@@H]2NCCc3ccnc(n3)n4ccnc4)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)F)C[C@H]2C[C@@H]2NCCc3ccnc(n3)n4ccnc4