Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4BF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
2 InChIKey InChI 1.03 PEMUHKUIQHFMTH-QMMMGPOBSA-N
3 SMILES ACDLabs 10.04 Brc1ccc(cc1)CC(C(=O)O)N
4 SMILES CACTVS 3.341 N[CH](Cc1ccc(Br)cc1)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(C(=O)O)N)Br
6 Canonical SMILES CACTVS 3.341 N[C@@H](Cc1ccc(Br)cc1)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C[C@@H](C(=O)O)N)Br