Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 34I    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H14N6O2S/c19-7-12-9-27-18(16(12)17-20-10-21-23-17)22-14(25)8-24-13-4-2-1-3-11(13)5-6-15(24)26/h1-4,9-10H,5-6,8H2,(H,22,25)(H,20,21,23)
2 InChIKey InChI 1.03 WNRCGOJLZOLSJN-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N#Cc2c(c1ncnn1)c(sc2)NC(=O)CN4c3ccccc3CCC4=O
4 SMILES CACTVS 3.370 O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4[nH]ncn4
5 SMILES OpenEye OEToolkits 1.7.2 c1ccc2c(c1)CCC(=O)N2CC(=O)Nc3c(c(cs3)C#N)c4[nH]ncn4
6 Canonical SMILES CACTVS 3.370 O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4[nH]ncn4
7 Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc2c(c1)CCC(=O)N2CC(=O)Nc3c(c(cs3)C#N)c4[nH]ncn4