BioLiP

PDB

BioLiP

PDB CCD ID:

V6U

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl N5 O2

InChI:

InChI=1S/C17H16ClN5O2/c1-23-9-11(7-10-5-3-4-6-12(10)16(24)25-2)15(22-23)13-8-14(18)21-17(19)20-13/h3-6,8-9H,7H2,1-2H3,(H2,19,20,21)

InChIKey:

FIUGGTKIGCZJJN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3ccccc3C(=O)OC
CACTVS 3.385	COC(=O)c1ccccc1Cc2cn(C)nc2c3cc(Cl)nc(N)n3

Name:

methyl 2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-methyl-pyrazol-4-yl]methyl]benzoate

ChEMBL:

CHEMBL5219530

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).