Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1EE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H28BN2O6/c15-13(12(18)19,5-1-2-7-14(20,21)22)6-10-16-8-3-11(17)4-9-16/h11,17,20-22H,1-10,15H2,(H,18,19)/q-1/t13-/m1/s1
2 InChIKey InChI 1.03 BEHPULZVRPBIEQ-CYBMUJFWSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(N)(CCN1CCC(O)CC1)CCCC[B-](O)(O)O
4 SMILES CACTVS 3.370 N[C](CCCC[B-](O)(O)O)(CCN1CC[CH](O)CC1)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 [B-](CCCCC(CCN1CCC(CC1)O)(C(=O)O)N)(O)(O)O
6 Canonical SMILES CACTVS 3.370 N[C@](CCCC[B-](O)(O)O)(CCN1CC[C@@H](O)CC1)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 [B-](CCCC[C@@](CCN1CCC(CC1)O)(C(=O)O)N)(O)(O)O