BioLiP

PDB

BioLiP

PDB CCD ID:

FCF

Number of entries in BioLiP:

Chemical formula:

C15 H14 N4 O6

InChI:

InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-5-4-24-16-8-10-2-1-3-11(6-10)14(21)22/h1-3,6-9H,4-5H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+

InChIKey:

TUYDQQMKXSQIQG-GONBZBRSSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)c1cccc(C=NOCCON=CC2=CC(=O)NC(=O)N2)c1
ACDLabs 10.04	O=C2NC(\C=N\OCCO\N=C\c1cccc(C(=O)O)c1)=CC(=O)N2
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)C(=O)O)\C=N\OCCO/N=C/C2=CC(=O)NC(=O)N2
CACTVS 3.341	OC(=O)c1cccc(/C=N/OCCO\N=C\C2=CC(=O)NC(=O)N2)c1
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)C(=O)O)C=NOCCON=CC2=CC(=O)NC(=O)N2

Name:

3-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid

ChEMBL:

CHEMBL1213371

DrugBank:

DB07760

ZINC:

ZINC000058568694

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).