Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : UBC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-6-5-12(19)18(15(17)24)7-9-3-1-2-4-10(9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m0/s1
2 InChIKey InChI 1.03 UUIYULWYHDSXHL-NSHDSACASA-N
3 SMILES ACDLabs 10.04 O=C(O)c1ccccc1CN2C(=O)C=CN(C2=O)CC(N)C(=O)O
4 SMILES CACTVS 3.341 N[CH](CN1C=CC(=O)N(Cc2ccccc2C(O)=O)C1=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)CN2C(=O)C=CN(C2=O)CC(C(=O)O)N)C(=O)O
6 Canonical SMILES CACTVS 3.341 N[C@@H](CN1C=CC(=O)N(Cc2ccccc2C(O)=O)C1=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)CN2C(=O)C=CN(C2=O)C[C@@H](C(=O)O)N)C(=O)O