BioLiP

PDB

BioLiP

PDB CCD ID:

EWB

Number of entries in BioLiP:

Chemical formula:

C16 H19 B N O4

InChI:

InChI=1S/C16H19BNO4/c1-12(17(20,21)22)18-16(19)15-10-6-5-9-14(15)11-13-7-3-2-4-8-13/h2-10,12,20-22H,11H2,1H3,(H,18,19)/q-1/t12-/m1/s1

InChIKey:

KXUAFLYMMJHXHZ-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.352	C[CH](NC(=O)c1ccccc1Cc2ccccc2)[B-](O)(O)O
ACDLabs 10.04	O=C(c1ccccc1Cc2ccccc2)NC([B-](O)(O)O)C
OpenEye OEToolkits 1.6.1	[B-]([C@@H](C)NC(=O)c1ccccc1Cc2ccccc2)(O)(O)O
CACTVS 3.352	C[C@@H](NC(=O)c1ccccc1Cc2ccccc2)[B-](O)(O)O
OpenEye OEToolkits 1.6.1	[B-](C(C)NC(=O)c1ccccc1Cc2ccccc2)(O)(O)O

Name:

[(1S)-1-{[(2-benzylphenyl)carbonyl]amino}ethyl](trihydroxy)borate(1-)

ZINC:

ZINC000198343719

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).