BioLiP

PDB

BioLiP

PDB CCD ID:

T9J

Number of entries in BioLiP:

Chemical formula:

C14 H15 Br N2 O3

InChI:

InChI=1S/C14H15BrN2O3/c1-10(18)17-13(14(20)16-8-2-7-15)9-11-3-5-12(19)6-4-11/h3-6,13,19H,8-9H2,1H3,(H,16,20)(H,17,18)/t13-/m0/s1

InChIKey:

NITJFOXRSHCWBE-ZDUSSCGKSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N(C(Cc1ccc(cc1)O)C(=O)NCC#CBr)C(C)=O
CACTVS 3.385	CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCC#CBr
OpenEye OEToolkits 2.0.7	CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCC#CBr
CACTVS 3.385	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC#CBr
OpenEye OEToolkits 2.0.7	CC(=O)NC(Cc1ccc(cc1)O)C(=O)NCC#CBr

Name:

Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide

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).