Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : AQL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C30H29NO6/c1-17(2)6-7-20-25-23(14-21(32)28(20)34-5)36-24-15-22-19(8-11-30(3,4)37-22)29(26(24)27(25)33)35-16-18-9-12-31-13-10-18/h6,8-15,32H,7,16H2,1-5H3
2 InChIKey InChI 1.03 REKLCXXJHWMMFP-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCc5ccncc5)c3C(=O)c2c1CC=C(C)C
4 SMILES OpenEye OEToolkits 2.0.7 CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)OCc5ccncc5)C=CC(O4)(C)C)C
5 Canonical SMILES CACTVS 3.385 COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCc5ccncc5)c3C(=O)c2c1CC=C(C)C
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)OCc5ccncc5)C=CC(O4)(C)C)C