BioLiP

PDB

BioLiP

PDB CCD ID:

A1L5Q

Number of entries in BioLiP:

Chemical formula:

C22 H23 F3 N4 O3

InChI:

InChI=1S/C22H23F3N4O3/c1-3-32-21(31)28-10-8-14(9-11-28)17-12-18(30)29-20(26-17)19(13(2)27-29)15-4-6-16(7-5-15)22(23,24)25/h4-7,12,14,30H,3,8-11H2,1-2H3

InChIKey:

JCCIFATWQJZIDU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)N1CCC(CC1)c2cc(n3c(n2)c(c(n3)C)c4ccc(cc4)C(F)(F)F)O
CACTVS 3.385	CCOC(=O)N1CCC(CC1)c2cc(O)n3nc(C)c(c4ccc(cc4)C(F)(F)F)c3n2

Name:

ethyl 4-[2-methyl-7-oxidanyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

ChEMBL:

CHEMBL4085233

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).