Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QAP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
2 InChIKey InChI 1.03 SWUARLUWKZWEBQ-VQHVLOKHSA-N
3 SMILES ACDLabs 12.01 O=C(OCCc1ccccc1)\C=C\c2cc(O)c(O)cc2
4 SMILES CACTVS 3.370 Oc1ccc(C=CC(=O)OCCc2ccccc2)cc1O
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCOC(=O)C=Cc2ccc(c(c2)O)O
6 Canonical SMILES CACTVS 3.370 Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCOC(=O)/C=C/c2ccc(c(c2)O)O