BioLiP

PDB

BioLiP

PDB CCD ID:

FCK

Number of entries in BioLiP:

Chemical formula:

C16 H18 N4 O5

InChI:

InChI=1S/C16H18N4O5/c21-14-8-13(19-16(24)20-14)10-18-25-6-2-5-17-9-11-3-1-4-12(7-11)15(22)23/h1,3-4,7-8,10,17H,2,5-6,9H2,(H,22,23)(H2,19,20,21,24)/b18-10+

InChIKey:

CZTGLADCGFOCLD-VCHYOVAHSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C2NC(\C=N\OCCCNCc1cc(C(=O)O)ccc1)=CC(=O)N2
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)C(=O)O)CNCCCON=CC2=CC(=O)NC(=O)N2
CACTVS 3.341	OC(=O)c1cccc(CNCCCON=CC2=CC(=O)NC(=O)N2)c1
CACTVS 3.341	OC(=O)c1cccc(CNCCCO/N=C/C2=CC(=O)NC(=O)N2)c1

Name:

3-({[3-({[(1E)-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methylidene]amino}oxy)propyl]amino}methyl)benzoic acid

ChEMBL:

CHEMBL1213372

ZINC:

ZINC000058568805

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).