Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9F4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H16FN3O2/c21-15-10-22-19(23-11-15)14-8-6-13(7-9-14)17-16(18(17)20(25)24-26)12-4-2-1-3-5-12/h1-11,16-18,26H,(H,24,25)/t16-,17-,18-/m1/s1
2 InChIKey InChI 1.03 QHCRWOYXPXJUJS-KZNAEPCWSA-N
3 SMILES ACDLabs 12.01 O=C(NO)C4C(c1ccccc1)C4c3ccc(c2ncc(F)cn2)cc3
4 SMILES CACTVS 3.385 ONC(=O)[CH]1[CH]([CH]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4
5 SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C2C(C2C(=O)NO)c3ccc(cc3)c4ncc(cn4)F
6 Canonical SMILES CACTVS 3.385 ONC(=O)[C@@H]1[C@@H]([C@H]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)[C@@H]2[C@H]([C@@H]2C(=O)NO)c3ccc(cc3)c4ncc(cn4)F