Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : YC4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H13ClN4O/c1-14-9(15)8(10)7(5-12-14)13-6-2-3-11-4-6/h5-6,11,13H,2-4H2,1H3/t6-/m0/s1
2 InChIKey InChI 1.03 VEVITSUXBQZDFS-LURJTMIESA-N
3 SMILES CACTVS 3.385 CN1N=CC(=C(Cl)C1=O)N[CH]2CCNC2
4 SMILES OpenEye OEToolkits 2.0.7 CN1C(=O)C(=C(C=N1)NC2CCNC2)Cl
5 Canonical SMILES CACTVS 3.385 CN1N=CC(=C(Cl)C1=O)N[C@H]2CCNC2
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C(=O)C(=C(C=N1)N[C@H]2CCNC2)Cl