Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0W7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H18N4O3/c21-15(17-12-4-2-1-3-5-12)10-13-18-14(11-16(22)19-13)20-6-8-23-9-7-20/h1-5,11H,6-10H2,(H,17,21)(H,18,19,22)
2 InChIKey InChI 1.03 FPFCFOIMTFHSNY-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C1C=C(N=C(N1)CC(=O)Nc2ccccc2)N3CCOCC3
4 SMILES CACTVS 3.370 O=C(CC1=NC(=CC(=O)N1)N2CCOCC2)Nc3ccccc3
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NC(=O)CC2=NC(=CC(=O)N2)N3CCOCC3
6 Canonical SMILES CACTVS 3.370 O=C(CC1=NC(=CC(=O)N1)N2CCOCC2)Nc3ccccc3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NC(=O)CC2=NC(=CC(=O)N2)N3CCOCC3