BioLiP

PDB

BioLiP

PDB CCD ID:

V36

Number of entries in BioLiP:

Chemical formula:

C10 H14 B Cl N O4

InChI:

InChI=1S/C10H14BClNO4/c1-7(14)13-10(11(15,16)17)6-8-2-4-9(12)5-3-8/h2-5,10,15-17H,6H2,1H3,(H,13,14)/q-1/t10-/m0/s1

InChIKey:

FPCXTDQHLFRWCJ-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(=O)N[CH](Cc1ccc(Cl)cc1)[B-](O)(O)O
CACTVS 3.341	CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[B-](O)(O)O
OpenEye OEToolkits 1.5.0	[B-]([C@H](Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O
ACDLabs 10.04	Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)O
OpenEye OEToolkits 1.5.0	[B-](C(Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O

Name:

L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID;
L-PARA-CHLORO-1-ACETAMIDO BORONIC ACID

DrugBank:

DB08693

ZINC:

ZINC000169748515

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).