BioLiP

PDB

BioLiP

PDB CCD ID:

MX5

Number of entries in BioLiP:

Chemical formula:

C15 H19 N3 O4

InChI:

InChI=1S/C15H19N3O4/c16-18(10-15(21)22)14(20)8-7-13(19)17-9-3-5-11-4-1-2-6-12(11)17/h1-2,4,6H,3,5,7-10,16H2,(H,21,22)

InChIKey:

YSHCCGXJNYTHDM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NN(CC(O)=O)C(=O)CCC(=O)N1CCCc2ccccc12
ACDLabs 10.04	O=C(O)CN(N)C(=O)CCC(=O)N2c1ccccc1CCC2
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)CCCN2C(=O)CCC(=O)N(CC(=O)O)N

Name:

{1-[4-(3,4-DIHYDROQUINOLIN-1(2H)-YL)-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID;
{N-[(E)-4-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)-4-OXO-BUT-2-ENOYL]-HYDRAZINO}-ACETIC ACID

ZINC:

ZINC000058650028

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).