Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0XH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H12Cl2FN3O2/c17-10-2-1-3-11(18)14(10)16(24)21-8-4-5-20-13(6-8)22-15(23)9-7-12(9)19/h1-6,9,12H,7H2,(H2,20,21,22,23,24)/t9-,12+/m0/s1
2 InChIKey InChI 1.03 RBNYBLHXBHWSCZ-JOYOIKCWSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cccc2Cl)C3CC3F
4 SMILES CACTVS 3.370 F[CH]1C[CH]1C(=O)Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)C3CC3F)Cl
6 Canonical SMILES CACTVS 3.370 F[C@@H]1C[C@@H]1C(=O)Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)[C@H]3C[C@H]3F)Cl