BioLiP

PDB

BioLiP

PDB CCD ID:

E08

Number of entries in BioLiP:

Chemical formula:

C12 H19 B N O4

InChI:

InChI=1S/C12H19BNO4/c1-8(2)10-6-4-5-7-11(10)12(15)14-9(3)13(16,17)18/h4-9,16-18H,1-3H3,(H,14,15)/q-1/t9-/m1/s1

InChIKey:

CJMFKPWAEYBDEM-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC(C)c1ccccc1C(=O)N[CH](C)[B-](O)(O)O
CACTVS 3.352	CC(C)c1ccccc1C(=O)N[C@H](C)[B-](O)(O)O
OpenEye OEToolkits 1.6.1	[B-](C(C)NC(=O)c1ccccc1C(C)C)(O)(O)O
OpenEye OEToolkits 1.6.1	[B-]([C@@H](C)NC(=O)c1ccccc1C(C)C)(O)(O)O

Name:

TRIHYDROXY-[(1S)-1-[(2-PROPAN-2-YLPHENYL)CARBONYLAMINO]ETHYL]BORON

ZINC:

ZINC000199226817

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).