BioLiP

PDB

BioLiP

PDB CCD ID:

C55

Number of entries in BioLiP:

Chemical formula:

C8 H11 N3 O7

InChI:

InChI=1S/C8H11N3O7/c12-5(9-2-7(14)15)1-11-18-4-6(13)10-3-8(16)17/h1H,2-4H2,(H,9,12)(H,10,13)(H,14,15)(H,16,17)/b11-1+

InChIKey:

XMSCOUQNHLJSRL-QQDOKKFESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C(C(=O)O)NC(=O)CON=CC(=O)NCC(=O)O
CACTVS 3.385	OC(=O)CNC(=O)CO/N=C/C(=O)NCC(O)=O
ACDLabs 12.01	O=C(CO/N=C/C(=O)NCC(=O)O)NCC(=O)O
CACTVS 3.385	OC(=O)CNC(=O)CON=CC(=O)NCC(O)=O

Name:

(7E)-4,9-dioxo-6-oxa-3,7,10-triazadodec-7-ene-1,12-dioic acid

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).