Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : TYT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H20N2O4/c19-13(18(23)24)6-11-7-15(17(22)9-16(11)21)20-14-8-12(14)10-4-2-1-3-5-10/h1-5,9,11-14,22H,6-8,19H2,(H,23,24)/b20-15+
2 InChIKey InChI 1.03 QDTWKLJWNHRCPJ-HMMYKYKNSA-N
3 SMILES ACDLabs 10.04 O=C(O)C(N)CC3C(=O)C=C(O)/C(=N/C2CC2c1ccccc1)C3
4 SMILES CACTVS 3.341 NC(CC1CC(=NC2CC2c3ccccc3)C(=CC1=O)O)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C2CC2N=C3CC(C(=O)C=C3O)CC(C(=O)O)N
6 Canonical SMILES CACTVS 3.341 NC(CC1CC(=NC2CC2c3ccccc3)C(=CC1=O)O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C2CC2/N=C/3\CC(C(=O)C=C3O)C[C@@H](C(=O)O)N