Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 532    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H16N4OS/c1-23-17(24)19(22-18(23)20,16-7-9-25-12-16)15-6-2-4-13(10-15)14-5-3-8-21-11-14/h2-12H,1H3,(H2,20,22)/t19-/m0/s1
2 InChIKey InChI 1.03 AOGBXAFIKRFUPJ-IBGZPJMESA-N
3 SMILES ACDLabs 12.01 O=C4N(C(=NC4(c1ccsc1)c3cccc(c2cccnc2)c3)N)C
4 SMILES CACTVS 3.370 CN1C(=N[C](C1=O)(c2cscc2)c3cccc(c3)c4cccnc4)N
5 SMILES OpenEye OEToolkits 1.7.2 CN1C(=O)C(N=C1N)(c2cccc(c2)c3cccnc3)c4ccsc4
6 Canonical SMILES CACTVS 3.370 CN1C(=N[C@](C1=O)(c2cscc2)c3cccc(c3)c4cccnc4)N
7 Canonical SMILES OpenEye OEToolkits 1.7.2 CN1C(=O)[C@](N=C1N)(c2cccc(c2)c3cccnc3)c4ccsc4