BioLiP

PDB

BioLiP

PDB CCD ID:

CZ8

Number of entries in BioLiP:

Chemical formula:

C18 H25 B N4 O7

InChI:

InChI=1S/C18H25BN4O7/c1-2-22-9-10-23(17(27)16(22)26)18(28)21-14(15(25)20-11-19(29)30)8-5-12-3-6-13(24)7-4-12/h3-4,6-7,14,24,29-30H,2,5,8-11H2,1H3,(H,20,25)(H,21,28)/t14-/m1/s1

InChIKey:

RSVZQUMTCHOFDU-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	B(CNC(=O)[C@@H](CCc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC)(O)O
ACDLabs 12.01	O=C(NCB(O)O)C(NC(=O)N1C(=O)C(=O)N(CC)CC1)CCc2ccc(O)cc2
CACTVS 3.370	CCN1CCN(C(=O)N[C@H](CCc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O
OpenEye OEToolkits 1.7.0	B(CNC(=O)C(CCc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC)(O)O
CACTVS 3.370	CCN1CCN(C(=O)N[CH](CCc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O

Name:

({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic acid

ZINC:

ZINC000198032148

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).