Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : HCJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H15F3N2O3/c21-20(22,23)15-3-1-2-14(10-15)13-4-6-16(7-5-13)27-12-17-11-25-9-8-18(26)24-19(25)28-17/h1-10,17H,11-12H2/t17-/m0/s1
2 InChIKey InChI 1.03 AYYWUDDPGRDIQB-KRWDZBQOSA-N
3 SMILES ACDLabs 12.01 C2N1C=CC(N=C1OC2COc3ccc(cc3)c4cc(ccc4)C(F)(F)F)=O
4 SMILES CACTVS 3.385 FC(F)(F)c1cccc(c1)c2ccc(OC[CH]3CN4C=CC(=O)N=C4O3)cc2
5 SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(F)(F)F)c2ccc(cc2)OCC3CN4C=CC(=O)N=C4O3
6 Canonical SMILES CACTVS 3.385 FC(F)(F)c1cccc(c1)c2ccc(OC[C@@H]3CN4C=CC(=O)N=C4O3)cc2
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(F)(F)F)c2ccc(cc2)OC[C@@H]3CN4C=CC(=O)N=C4O3