Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : CHK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H31NO7/c18-7-6-17(14(22)8-11-4-2-1-3-5-11)9-12(20)15(23)16(24)13(21)10-19/h11-13,15-16,18-21,23-24H,1-10H2/t12-,13+,15-,16+/m1/s1
2 InChIKey InChI 1.03 DIWWAIOQKLBBRJ-CLWVCHIJSA-N
3 SMILES ACDLabs 10.04 O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CC1CCCCC1
4 SMILES CACTVS 3.341 OCCN(C[CH](O)[CH](O)[CH](O)[CH](O)CO)C(=O)CC1CCCCC1
5 SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)CC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O
6 Canonical SMILES CACTVS 3.341 OCCN(C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)C(=O)CC1CCCCC1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)CC(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O