BioLiP

PDB

BioLiP

PDB CCD ID:

2C4

Number of entries in BioLiP:

Chemical formula:

C17 H13 Cl N4 O5

InChI:

InChI=1S/C17H13ClN4O5/c1-26-16(25)8-3-4-11(18)12(6-8)20-14(23)10-5-9-7-19-17(27-2)22-13(9)21-15(10)24/h3-7H,1-2H3,(H,20,23)(H,19,21,22,24)

InChIKey:

SIVLENRHVVVPKJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1ccc(Cl)c(NC(=O)C2=Cc3cnc(OC)nc3NC2=O)c1
ACDLabs 12.01	O=C(OC)c1cc(c(Cl)cc1)NC(=O)C3=Cc2c(nc(nc2)OC)NC3=O
OpenEye OEToolkits 1.7.6	COc1ncc2c(n1)NC(=O)C(=C2)C(=O)Nc3cc(ccc3Cl)C(=O)OC

Name:

methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate

ChEMBL:

CHEMBL3094442

ZINC:

ZINC000095921342

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).