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BioLiP

PDB CCD ID: OKP
Number of entries in BioLiP: 4
Chemical formula: C8 H21 B N2 O2
InChI: InChI=1S/C8H21BN2O2/c10-6-4-8-11-7-3-1-2-5-9(12)13/h11-13H,1-8,10H2
InChIKey: WPADTVBHZOIAHR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCCNCCCCCB(O)O
ACDLabs 12.01C(B(O)O)CCCCNCCCN
OpenEye OEToolkits 2.0.7B(CCCCCNCCCN)(O)O
Name:{5-[(3-aminopropyl)amino]pentyl}boronic acid
ChEMBL: CHEMBL3546227
ZINC: ZINC000170188501
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)(download the PDF file).
  • 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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