Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3K1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H8N6O2/c18-8-5-12-9(13-11(8)19)6-1-3-7(4-2-6)10-14-16-17-15-10/h1-5,18H,(H,12,13,19)(H,14,15,16,17)
2 InChIKey InChI 1.03 PZUKKDSOBAHLMG-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C3C(O)=CN=C(c2ccc(c1nnnn1)cc2)N3
4 SMILES CACTVS 3.385 OC1=CN=C(NC1=O)c2ccc(cc2)c3[nH]nnn3
5 SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1c2[nH]nnn2)C3=NC=C(C(=O)N3)O
6 Canonical SMILES CACTVS 3.385 OC1=CN=C(NC1=O)c2ccc(cc2)c3[nH]nnn3
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1c2[nH]nnn2)C3=NC=C(C(=O)N3)O