BioLiP

PDB

BioLiP

PDB CCD ID:

XSA

Number of entries in BioLiP:

Chemical formula:

C6 H15 B N2 O4

InChI:

InChI=1S/C6H15BN2O4/c8-3-4-9-5(6(10)11)1-2-7(12)13/h5,9,12-13H,1-4,8H2,(H,10,11)/t5-/m1/s1

InChIKey:

KLPDWPAGBCOYKE-RXMQYKEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	B(CCC(C(=O)O)NCCN)(O)O
ACDLabs 12.01	C(C(O)=O)(NCCN)CCB(O)O
CACTVS 3.385	NCCN[C@H](CCB(O)O)C(O)=O
CACTVS 3.385	NCCN[CH](CCB(O)O)C(O)=O
OpenEye OEToolkits 2.0.7	B(CC[C@H](C(=O)O)NCCN)(O)O

Name:

(2R)-2-[(2-aminoethyl)amino]-4-boronobutanoic acid

ChEMBL:

CHEMBL5220603

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).