Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : V8W    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H12N2O/c6-5(8)4-2-1-3-7-4/h4-5,7-8H,1-3,6H2/t4-,5+/m0/s1
2 InChIKey InChI 1.03 ZLLTUYBXZZQUBK-CRCLSJGQSA-N
3 SMILES ACDLabs 12.01 OC(N)C1NCCC1
4 SMILES CACTVS 3.385 N[CH](O)[CH]1CCCN1
5 SMILES OpenEye OEToolkits 1.9.2 C1CC(NC1)C(N)O
6 Canonical SMILES CACTVS 3.385 N[C@H](O)[C@@H]1CCCN1
7 Canonical SMILES OpenEye OEToolkits 1.9.2 C1C[C@H](NC1)[C@H](N)O