Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1M4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H16BrN3O2/c1-13(2)7-14(11(19)18(3)12(16)17-14)9-6-8(15)4-5-10(9)20-13/h4-6H,7H2,1-3H3,(H2,16,17)/t14-/m1/s1
2 InChIKey InChI 1.03 GCJNGEZDKLVQNN-CQSZACIVSA-N
3 SMILES ACDLabs 12.01 Brc3ccc2OC(CC1(N=C(N(C1=O)C)N)c2c3)(C)C
4 SMILES CACTVS 3.370 CN1C(=N[C]2(CC(C)(C)Oc3ccc(Br)cc23)C1=O)N
5 SMILES OpenEye OEToolkits 1.7.6 CC1(CC2(c3cc(ccc3O1)Br)C(=O)N(C(=N2)N)C)C
6 Canonical SMILES CACTVS 3.370 CN1C(=N[C@@]2(CC(C)(C)Oc3ccc(Br)cc23)C1=O)N
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(C[C@@]2(c3cc(ccc3O1)Br)C(=O)N(C(=N2)N)C)C