Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : NUZ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H19ClN4O4/c1-14-19(20(23-30-14)15-5-3-2-4-6-15)21(27)25-11-9-24(10-12-25)18-8-7-16(26(28)29)13-17(18)22/h2-8,13H,9-12H2,1H3
2 InChIKey InChI 1.03 OWXBJAPOSQSWAO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 [O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2ccccc2)C)CC4
4 SMILES CACTVS 3.385 Cc1onc(c2ccccc2)c1C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O
5 SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(no1)c2ccccc2)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]
6 Canonical SMILES CACTVS 3.385 Cc1onc(c2ccccc2)c1C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O
7 Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(no1)c2ccccc2)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]