BioLiP

PDB

BioLiP

PDB CCD ID:

MX3

Number of entries in BioLiP:

Chemical formula:

C14 H19 N3 O4

InChI:

InChI=1S/C14H19N3O4/c1-16(9-11-5-3-2-4-6-11)12(18)7-8-13(19)17(15)10-14(20)21/h2-6H,7-10,15H2,1H3,(H,20,21)

InChIKey:

WPWZLRZWAPNRKX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CN(Cc1ccccc1)C(=O)CCC(=O)N(N)CC(O)=O
OpenEye OEToolkits 1.5.0	CN(Cc1ccccc1)C(=O)CCC(=O)N(CC(=O)O)N
ACDLabs 10.04	O=C(O)CN(N)C(=O)CCC(=O)N(Cc1ccccc1)C

Name:

(1-{4-[BENZYL(METHYL)AMINO]-4-OXOBUTANOYL}HYDRAZINO)ACETIC ACID;
AZA-ASPARTATE-N-BENZYL-N-METHYL-ACRYLAMIDE

ZINC:

ZINC000058650025

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).