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BioLiP

PDB CCD ID: 1EC
Number of entries in BioLiP: 5
Chemical formula: C9 H21 B N O6
InChI: 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
InChIKey: NLSMSWJRKXBPCL-SECBINFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[C@@](CCCO)(CCCC[B-](O)(O)O)C(O)=O
OpenEye OEToolkits 1.7.6[B-](CCCCC(CCCO)(C(=O)O)N)(O)(O)O
OpenEye OEToolkits 1.7.6[B-](CCCC[C@@](CCCO)(C(=O)O)N)(O)(O)O
CACTVS 3.370N[C](CCCO)(CCCC[B-](O)(O)O)C(O)=O
ACDLabs 12.01O=C(O)C(N)(CCCC[B-](O)(O)O)CCCO
Name:[(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-)
ZINC: ZINC000206367461
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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