BioLiP

PDB

BioLiP

PDB CCD ID:

0A2

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.5.0	[B-]([C@H](CCCCN)N)(O)(OCC)OCC
CACTVS 3.341	CCO[B-](O)(OCC)[CH](N)CCCCN
CACTVS 3.341	CCO[B-](O)(OCC)[C@@H](N)CCCCN
OpenEye OEToolkits 1.5.0	[B-](C(CCCCN)N)(O)(OCC)OCC
ACDLabs 10.04	O[B-](OCC)(OCC)C(N)CCCCN

Name:

[(1R)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate(1-)

ZINC:

ZINC000263620915

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).