Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : OLD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H14BrN3O3/c15-10-3-1-9(2-4-10)13(19)7-18-8-17-6-11(18)5-12(16)14(20)21/h1-4,6,8,12H,5,7,16H2,(H,20,21)/t12-/m0/s1
2 InChIKey InChI 1.03 QGUBYQXILROAQX-LBPRGKRZSA-N
3 SMILES ACDLabs 10.04 O=C(c1ccc(Br)cc1)Cn2c(cnc2)CC(C(=O)O)N
4 SMILES CACTVS 3.341 N[CH](Cc1cncn1CC(=O)c2ccc(Br)cc2)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)Cn2cncc2CC(C(=O)O)N)Br
6 Canonical SMILES CACTVS 3.341 N[C@@H](Cc1cncn1CC(=O)c2ccc(Br)cc2)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)Cn2cncc2C[C@@H](C(=O)O)N)Br