Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : YPZ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H15N3O4/c16-11(15(21)22)6-9-7-12(14(20)8-13(9)19)18-17-10-4-2-1-3-5-10/h1-5,7-8,11,17,20H,6,16H2,(H,21,22)/b18-12-/t11-/m0/s1
2 InChIKey InChI 1.03 HWMLKSHHDSRXER-YXQUIRMVSA-N
3 SMILES ACDLabs 12.01 O=C2C=C(O)\C(=N/Nc1ccccc1)C=C2CC(C(=O)O)N
4 SMILES CACTVS 3.370 N[CH](CC1=CC(=NNc2ccccc2)C(=CC1=O)O)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NN=C2C=C(C(=O)C=C2O)CC(C(=O)O)N
6 Canonical SMILES CACTVS 3.370 N[C@@H](CC1=C/C(=N/Nc2ccccc2)C(=CC1=O)O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)N/N=C\2/C=C(C(=O)C=C2O)C[C@@H](C(=O)O)N