Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : UMV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H23N3O6/c1-17-21-13-18(16-28)7-8-20(21)19(15-26(32)34-2)14-24(17)36-23-6-4-3-5-22(23)35-12-11-30-10-9-25(31)29-27(30)33/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31,33)
2 InChIKey InChI 1.03 NMVRVCAJVLRWGN-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c3c(c(Oc2c(C)c1cc(C#N)ccc1c(c2)CC(=O)OC)ccc3)OCCN4C=CC(NC4=O)=O
4 SMILES CACTVS 3.385 COC(=O)Cc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N
5 SMILES OpenEye OEToolkits 2.0.7 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC(=O)OC)C#N
6 Canonical SMILES CACTVS 3.385 COC(=O)Cc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC(=O)OC)C#N