Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1HD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H12N2O2/c1-4(9)7-2-5(6)3-8/h5,8H,2-3,6H2,1H3,(H,7,9)/t5-/m0/s1
2 InChIKey InChI 1.03 FGWRNRQRNIHEGV-YFKPBYRVSA-N
3 SMILES ACDLabs 12.01 O=C(NCC(N)CO)C
4 SMILES CACTVS 3.370 CC(=O)NC[CH](N)CO
5 SMILES OpenEye OEToolkits 1.7.6 CC(=O)NCC(CO)N
6 Canonical SMILES CACTVS 3.370 CC(=O)NC[C@H](N)CO
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)NC[C@@H](CO)N