Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : VRD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)
2 InChIKey InChI 1.03 BHLXTPHDSZUFHR-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 CCc2c(C(C(=O)N)=O)c1c(cccc1n2Cc3ccccc3)OCC(=O)O
4 SMILES CACTVS 3.385 CCc1n(Cc2ccccc2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O
5 SMILES OpenEye OEToolkits 2.0.7 CCc1c(c2c(n1Cc3ccccc3)cccc2OCC(=O)O)C(=O)C(=O)N
6 Canonical SMILES CACTVS 3.385 CCc1n(Cc2ccccc2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c2c(n1Cc3ccccc3)cccc2OCC(=O)O)C(=O)C(=O)N