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BioLiP

PDB CCD ID: 0A2
Number of entries in BioLiP: 0
Chemical formula: C9 H24 B N2 O3
InChI: InChI=1S/C9H24BN2O3/c1-3-14-10(13,15-4-2)9(12)7-5-6-8-11/h9,13H,3-8,11-12H2,1-2H3/q-1/t9-/m0/s1
InChIKey: PXBXSVLNVFCWMU-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[B-]([C@H](CCCCN)N)(O)(OCC)OCC
CACTVS 3.341CCO[B-](O)(OCC)[CH](N)CCCCN
CACTVS 3.341CCO[B-](O)(OCC)[C@@H](N)CCCCN
OpenEye OEToolkits 1.5.0[B-](C(CCCCN)N)(O)(OCC)OCC
ACDLabs 10.04O[B-](OCC)(OCC)C(N)CCCCN
Name:[(1R)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate(1-)
ZINC: ZINC000263620915
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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