Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CPI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1
2 InChIKey InChI 1.03 HXEACLLIILLPRG-RXMQYKEDSA-N
3 SMILES ACDLabs 12.01 O=C(O)C1NCCCC1
4 SMILES CACTVS 3.370 OC(=O)[CH]1CCCCN1
5 SMILES OpenEye OEToolkits 1.7.0 C1CCNC(C1)C(=O)O
6 Canonical SMILES CACTVS 3.370 OC(=O)[C@H]1CCCCN1
7 Canonical SMILES OpenEye OEToolkits 1.7.0 C1CCN[C@H](C1)C(=O)O