BioLiP

PDB

BioLiP

PDB CCD ID:

953

Number of entries in BioLiP:

Chemical formula:

C16 H11 Cl F3 N5 O

InChI:

InChI=1S/C16H11ClF3N5O/c17-10-2-1-7(16(18,19)20)5-8(10)13-9(14(21)26)6-12(24-13)11-3-4-23-15(22)25-11/h1-6,24H,(H2,21,26)(H2,22,23,25)

InChIKey:

CZUQYAXYBOEHCY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(c(cc1C(F)(F)F)c2c(cc([nH]2)c3ccnc(n3)N)C(=O)N)Cl
CACTVS 3.385	NC(=O)c1cc([nH]c1c2cc(ccc2Cl)C(F)(F)F)c3ccnc(N)n3
ACDLabs 12.01	FC(F)(F)c3ccc(Cl)c(c2c(cc(c1nc(ncc1)N)n2)C(=O)N)c3

Name:

5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide

ChEMBL:

CHEMBL3330125

ZINC:

ZINC000098208612

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).