Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BNU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H18BrN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
2 InChIKey InChI 1.03 DAPHRWWQHCSXBW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)C2=CN(c1cc(c(Br)cc1C2=O)N3CCNCC3)CC
4 SMILES CACTVS 3.370 CCN1C=C(C(O)=O)C(=O)c2cc(Br)c(cc12)N3CCNCC3
5 SMILES OpenEye OEToolkits 1.7.6 CCN1C=C(C(=O)c2c1cc(c(c2)Br)N3CCNCC3)C(=O)O
6 Canonical SMILES CACTVS 3.370 CCN1C=C(C(O)=O)C(=O)c2cc(Br)c(cc12)N3CCNCC3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCN1C=C(C(=O)c2c1cc(c(c2)Br)N3CCNCC3)C(=O)O