Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : APN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H15N7O3/c12-1-2-17(4-8(20)21)7(19)3-18-6-16-9-10(13)14-5-15-11(9)18/h5-6H,1-4,12H2,(H,20,21)(H2,13,14,15)/p+1
2 InChIKey InChI 1.03 DUMWERDMQQCWPO-UHFFFAOYSA-O
3 SMILES ACDLabs 12.01 O=C(O)CN(C(=O)Cn1c2ncnc(c2nc1)N)CC[NH3+]
4 SMILES CACTVS 3.370 Nc1ncnc2n(CC(=O)N(CC[NH3+])CC(O)=O)cnc12
5 SMILES OpenEye OEToolkits 1.7.0 c1nc(c2c(n1)n(cn2)CC(=O)N(CC[NH3+])CC(=O)O)N
6 Canonical SMILES CACTVS 3.370 Nc1ncnc2n(CC(=O)N(CC[NH3+])CC(O)=O)cnc12
7 Canonical SMILES OpenEye OEToolkits 1.7.0 c1nc(c2c(n1)n(cn2)CC(=O)N(CC[NH3+])CC(=O)O)N