Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : AR7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H16N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4-5,11-12H,1-3,7H2,(H4,8,9,10)/p+1/t4-/m0/s1
2 InChIKey InChI 1.03 GJQTZIGWTNAHJO-BYPYZUCNSA-O
3 SMILES ACDLabs 12.01 OC(O)C(N)CCCN\C(=[NH2+])N
4 SMILES CACTVS 3.370 N[CH](CCCNC(N)=[NH2+])C(O)O
5 SMILES OpenEye OEToolkits 1.7.0 C(CC(C(O)O)N)CNC(=[NH2+])N
6 Canonical SMILES CACTVS 3.370 N[C@@H](CCCNC(N)=[NH2+])C(O)O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 C(C[C@@H](C(O)O)N)CNC(=[NH2+])N