BioLiP

PDB

BioLiP

PDB CCD ID:

AFA

Number of entries in BioLiP:

Chemical formula:

C13 H20 N2 O4

InChI:

InChI=1S/C13H20N2O4/c1-9(2)6-4-3-5-7-12(17)15-10(13(18)19)8-11(14)16/h3-5,7,9-10H,6,8H2,1-2H3,(H2,14,16)(H,15,17)(H,18,19)/b4-3+,7-5-/t10-/m0/s1

InChIKey:

MLCJPQMSSCXLNC-IIIRDDERSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)CC=CC=CC(=O)N[CH](CC(N)=O)C(O)=O
ACDLabs 10.04	O=C(NC(C(=O)O)CC(=O)N)/C=C\C=C\CC(C)C
OpenEye OEToolkits 1.5.0	CC(C)CC=CC=CC(=O)NC(CC(=O)N)C(=O)O
OpenEye OEToolkits 1.5.0	CC(C)C\C=C\C=C/C(=O)N[C@@H](CC(=O)N)C(=O)O
CACTVS 3.341	CC(C)C\C=C\C=C/C(=O)N[C@@H](CC(N)=O)C(O)=O

Name:

N-[7-METHYL-OCT-2,4-DIENOYL]ASPARAGINE

ZINC:

ZINC000034930447

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).