Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BUN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+
2 InChIKey InChI 1.03 AYMYWHCQALZEGT-ORCRQEGFSA-N
3 SMILES ACDLabs 12.01 O=C(c1ccc(O)cc1O)\C=C\c2cc(O)c(O)cc2
4 SMILES CACTVS 3.385 Oc1ccc(c(O)c1)C(=O)C=Cc2ccc(O)c(O)c2
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1C=CC(=O)c2ccc(cc2O)O)O)O
6 Canonical SMILES CACTVS 3.385 Oc1ccc(c(O)c1)C(=O)\C=C\c2ccc(O)c(O)c2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1/C=C/C(=O)c2ccc(cc2O)O)O)O