Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 5BC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C35H33NO5/c1-2-7-29-22-30(35(39)27-12-10-26(11-13-27)25-8-4-3-5-9-25)14-17-33(29)41-21-6-20-40-31-15-16-32-28(23-31)18-19-36(32)24-34(37)38/h3-5,8-19,22-23H,2,6-7,20-21,24H2,1H3,(H,37,38)
2 InChIKey InChI 1.03 KDJDNXXKJABUHE-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(c2ccc(c1ccccc1)cc2)c5ccc(OCCCOc3cc4c(cc3)n(cc4)CC(=O)O)c(c5)CCC
4 SMILES CACTVS 3.370 CCCc1cc(ccc1OCCCOc2ccc3n(CC(O)=O)ccc3c2)C(=O)c4ccc(cc4)c5ccccc5
5 SMILES OpenEye OEToolkits 1.7.0 CCCc1cc(ccc1OCCCOc2ccc3c(c2)ccn3CC(=O)O)C(=O)c4ccc(cc4)c5ccccc5
6 Canonical SMILES CACTVS 3.370 CCCc1cc(ccc1OCCCOc2ccc3n(CC(O)=O)ccc3c2)C(=O)c4ccc(cc4)c5ccccc5
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CCCc1cc(ccc1OCCCOc2ccc3c(c2)ccn3CC(=O)O)C(=O)c4ccc(cc4)c5ccccc5