BioLiP

PDB

BioLiP

PDB CCD ID:

CZ9

Number of entries in BioLiP:

Chemical formula:

C17 H23 B N4 O7

InChI:

InChI=1S/C17H23BN4O7/c1-2-21-7-8-22(16(26)15(21)25)17(27)20-13(14(24)19-10-18(28)29)9-11-3-5-12(23)6-4-11/h3-6,13,23,28-29H,2,7-10H2,1H3,(H,19,24)(H,20,27)/t13-/m1/s1

InChIKey:

INXKLMQPFNYGIK-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCN1CCN(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O
ACDLabs 12.01	O=C(NCB(O)O)C(NC(=O)N1C(=O)C(=O)N(CC)CC1)Cc2ccc(O)cc2
OpenEye OEToolkits 1.7.0	B(CNC(=O)C(Cc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC)(O)O
OpenEye OEToolkits 1.7.0	B(CNC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC)(O)O
CACTVS 3.370	CCN1CCN(C(=O)N[CH](Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O

Name:

N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-tyrosinamide

ZINC:

ZINC000198032157

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).