BioLiP

PDB

BioLiP

PDB CCD ID:

A1IPL

Number of entries in BioLiP:

Chemical formula:

C9 H13 B N O5

InChI:

InChI=1S/C9H13BNO5/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14,15)16/h1-4,8,14-16H,5,11H2,(H,12,13)/t8-/m0/s1

InChIKey:

RKKVYNKEKVALLU-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	B(c1ccc(cc1)C[C@@H](C(=O)O)N)(O)(O)O
OpenEye OEToolkits 2.0.7	B(c1ccc(cc1)CC(C(=O)O)N)(O)(O)O
CACTVS 3.385	N[C@@H](Cc1ccc(cc1)[B](O)(O)O)C(O)=O
CACTVS 3.385	N[CH](Cc1ccc(cc1)[B](O)(O)O)C(O)=O

Name:

para-boronophenylalanine;
[4-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]phenyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron

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).