Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1BX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H13NO3/c1-9-6-11(14(17)13(16)7-9)8-10-2-4-12(15)5-3-10/h2-7,15,17H,8H2,1H3
2 InChIKey InChI 1.03 ABLXOGHWKHJQAM-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C1C=C(C=C(N1O)Cc2ccc(O)cc2)C
4 SMILES CACTVS 3.370 CC1=CC(=O)N(O)C(=C1)Cc2ccc(O)cc2
5 SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)N(C(=C1)Cc2ccc(cc2)O)O
6 Canonical SMILES CACTVS 3.370 CC1=CC(=O)N(O)C(=C1)Cc2ccc(O)cc2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)N(C(=C1)Cc2ccc(cc2)O)O