BioLiP

PDB

BioLiP

PDB CCD ID:

302

Number of entries in BioLiP:

Chemical formula:

C15 H14 N4 O6

InChI:

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

InChIKey:

XHDKIDMFBWLHAX-GONBZBRSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1\C=N\OCCO/N=C/C2=CC(=O)NC(=O)N2)C(=O)O
CACTVS 3.341	OC(=O)c1ccc(cc1)C=NOCCON=CC2=CC(=O)NC(=O)N2
CACTVS 3.341	OC(=O)c1ccc(cc1)\C=N\OCCO\N=C\C2=CC(=O)NC(=O)N2
OpenEye OEToolkits 1.5.0	c1cc(ccc1C=NOCCON=CC2=CC(=O)NC(=O)N2)C(=O)O
ACDLabs 10.04	O=C2NC(\C=N\OCCO\N=C\c1ccc(C(=O)O)cc1)=CC(=O)N2

Name:

4-[(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:

CHEMBL1213412

DrugBank:

DB06990

ZINC:

ZINC000016052150

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).