Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : NBV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1
2 InChIKey InChI 1.03 UQRORFVVSGFNRO-UTINFBMNSA-N
3 SMILES ACDLabs 10.04 OCC1N(CCCC)CC(O)C(O)C1O
4 SMILES CACTVS 3.341 CCCCN1C[CH](O)[CH](O)[CH](O)[CH]1CO
5 SMILES OpenEye OEToolkits 1.5.0 CCCCN1CC(C(C(C1CO)O)O)O
6 Canonical SMILES CACTVS 3.341 CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCCC[N@@]1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O