Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1VT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H27N3O2S/c32-25(16-17-29-18-21-10-4-1-5-11-21)31-28-26(24(20-34-28)23-14-8-3-9-15-23)27(33)30-19-22-12-6-2-7-13-22/h1-15,20,29H,16-19H2,(H,30,33)(H,31,32)
2 InChIKey InChI 1.03 WYXRECOQBJBCCU-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CCNCc4ccccc4
4 SMILES CACTVS 3.385 O=C(CCNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNCCC(=O)Nc2c(c(cs2)c3ccccc3)C(=O)NCc4ccccc4
6 Canonical SMILES CACTVS 3.385 O=C(CCNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNCCC(=O)Nc2c(c(cs2)c3ccccc3)C(=O)NCc4ccccc4