Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : NVP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
2 InChIKey InChI 1.03 NQDJXKOVJZTUJA-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C2Nc1c(ccnc1N(c3ncccc23)C4CC4)C
4 SMILES CACTVS 3.341 Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12
5 SMILES OpenEye OEToolkits 1.5.0 Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
6 Canonical SMILES CACTVS 3.341 Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4