Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4YO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H7BrN2O/c9-5-1-2-6-7(3-5)10-4-8(12)11-6/h1-3,10H,4H2,(H,11,12)
2 InChIKey InChI 1.03 AFHCUZXZHPMRQJ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C2CNc1cc(Br)ccc1N2
4 SMILES CACTVS 3.385 Brc1ccc2NC(=O)CNc2c1
5 SMILES OpenEye OEToolkits 1.9.2 c1cc2c(cc1Br)NCC(=O)N2
6 Canonical SMILES CACTVS 3.385 Brc1ccc2NC(=O)CNc2c1
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2c(cc1Br)NCC(=O)N2