Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PCX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1
2 InChIKey InChI 1.03 UYADDEKIZFRINK-LURJTMIESA-N
3 SMILES ACDLabs 10.04 O=C(O)C(N1C(=O)CC1)CCCNC(=[N@H])N
4 SMILES CACTVS 3.341 NC(=N)NCCC[CH](N1CCC1=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 [H]N=C(N)NCCCC(C(=O)O)N1CCC1=O
6 Canonical SMILES CACTVS 3.341 NC(=N)NCCC[C@H](N1CCC1=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/N)\NCCC[C@@H](C(=O)O)N1CCC1=O