Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6PT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H19N3O4/c1-3-24-20(26)19(22-16-11-9-15(10-12-16)21(27)28)17(13(2)25)18(23-24)14-7-5-4-6-8-14/h4-12,22H,3H2,1-2H3,(H,27,28)
2 InChIKey InChI 1.03 HAISKEJFQSPYKC-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c3cc(NC=2C(=O)N(N=C(c1ccccc1)C=2C(C)=O)CC)ccc3C(=O)O
4 SMILES CACTVS 3.385 CCN1N=C(c2ccccc2)C(=C(Nc3ccc(cc3)C(O)=O)C1=O)C(C)=O
5 SMILES OpenEye OEToolkits 2.0.4 CCN1C(=O)C(=C(C(=N1)c2ccccc2)C(=O)C)Nc3ccc(cc3)C(=O)O
6 Canonical SMILES CACTVS 3.385 CCN1N=C(c2ccccc2)C(=C(Nc3ccc(cc3)C(O)=O)C1=O)C(C)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.4 CCN1C(=O)C(=C(C(=N1)c2ccccc2)C(=O)C)Nc3ccc(cc3)C(=O)O