Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 22D    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
2 InChIKey InChI 1.03 JOAQINSXLLMRCV-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3
4 SMILES CACTVS 3.385 NC1=Nc2ncc(CNc3ccc(cc3)C(O)=O)nc2C(=O)N1
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N
6 Canonical SMILES CACTVS 3.385 NC1=Nc2ncc(CNc3ccc(cc3)C(O)=O)nc2C(=O)N1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N