Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3ZG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H18N4O2/c21-15(20-7-1-2-8-20)11-18-16(22)19-14-4-3-13-10-17-6-5-12(13)9-14/h3-6,9-10H,1-2,7-8,11H2,(H2,18,19,22)
2 InChIKey InChI 1.03 DMIDPTCQPIJYFE-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(N1CCCC1)CNC(=O)Nc3cc2ccncc2cc3
4 SMILES CACTVS 3.385 O=C(NCC(=O)N1CCCC1)Nc2ccc3cnccc3c2
5 SMILES OpenEye OEToolkits 1.7.6 c1cc2cnccc2cc1NC(=O)NCC(=O)N3CCCC3
6 Canonical SMILES CACTVS 3.385 O=C(NCC(=O)N1CCCC1)Nc2ccc3cnccc3c2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2cnccc2cc1NC(=O)NCC(=O)N3CCCC3