Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : HFG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m1/s1
2 InChIKey InChI 1.03 LVASCWIMLIKXLA-CABCVRRESA-N
3 SMILES ACDLabs 12.01 Brc3c(Cl)cc1c(N=CN(C1=O)CC(=O)CC2NCCCC2O)c3
4 SMILES CACTVS 3.370 O[CH]1CCCN[CH]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O
5 SMILES OpenEye OEToolkits 1.7.6 c1c2c(cc(c1Cl)Br)N=CN(C2=O)CC(=O)CC3C(CCCN3)O
6 Canonical SMILES CACTVS 3.370 O[C@H]1CCCN[C@@H]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1c2c(cc(c1Cl)Br)N=CN(C2=O)CC(=O)C[C@@H]3[C@H](CCCN3)O