Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1EC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H21BNO6/c11-9(8(13)14,5-3-7-12)4-1-2-6-10(15,16)17/h12,15-17H,1-7,11H2,(H,13,14)/q-1/t9-/m1/s1
2 InChIKey InChI 1.03 NLSMSWJRKXBPCL-SECBINFHSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(N)(CCCC[B-](O)(O)O)CCCO
4 SMILES CACTVS 3.370 N[C](CCCO)(CCCC[B-](O)(O)O)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 [B-](CCCCC(CCCO)(C(=O)O)N)(O)(O)O
6 Canonical SMILES CACTVS 3.370 N[C@@](CCCO)(CCCC[B-](O)(O)O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 [B-](CCCC[C@@](CCCO)(C(=O)O)N)(O)(O)O