Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JCU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H13N3/c1-13-7-9-4-2-3-8-5-6-14(10(8)9)11(13)12/h2-4,12H,5-7H2,1H3/b12-11-
2 InChIKey InChI 1.03 QHQIGFVXRSNTKN-QXMHVHEDSA-N
3 SMILES CACTVS 3.385 CN1Cc2cccc3CCN(C1=N)c23
4 SMILES OpenEye OEToolkits 2.0.7 CN1Cc2cccc3c2N(C1=N)CC3
5 Canonical SMILES CACTVS 3.385 CN1Cc2cccc3CCN(C1=N)c23
6 Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C\1/N(Cc2cccc3c2N1CC3)C