Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CHQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1
2 InChIKey InChI 1.03 NAKUGCPAQTUSBE-IUCAKERBSA-N
3 SMILES ACDLabs 10.04 O=C1N3CCCC3C(=O)NC1Cc2cncn2
4 SMILES CACTVS 3.341 O=C1N[CH](Cc2[nH]cnc2)C(=O)N3CCC[CH]13
5 SMILES OpenEye OEToolkits 1.5.0 c1c([nH]cn1)CC2C(=O)N3CCCC3C(=O)N2
6 Canonical SMILES CACTVS 3.341 O=C1N[C@@H](Cc2[nH]cnc2)C(=O)N3CCC[C@@H]13
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1c([nH]cn1)C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2