BioLiP

PDB

BioLiP

PDB CCD ID:

B54

Number of entries in BioLiP:

Chemical formula:

C14 H15 N5 O5

InChI:

InChI=1S/C14H15N5O5/c15-14-17-11(10(19-23)12(20)18-14)16-6-1-7-24-9-4-2-8(3-5-9)13(21)22/h2-5H,1,6-7H2,(H,21,22)(H4,15,16,17,18,20)

InChIKey:

DEMFGJNJURCTNT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(=O)O)OCCCNC2=C(C(=O)NC(=N2)N)N=O
CACTVS 3.341	NC1=NC(=C(N=O)C(=O)N1)NCCCOc2ccc(cc2)C(O)=O
ACDLabs 10.04	O=C1C(N=O)=C(N=C(N)N1)NCCCOc2ccc(C(=O)O)cc2

Name:

4-{3-[(2-amino-5-nitroso-6-oxo-1,6-dihydropyrimidin-4-yl)amino]propoxy}benzoic acid

ChEMBL:

CHEMBL161604

ZINC:

ZINC000027738522

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).