BioLiP

PDB

BioLiP

PDB CCD ID:

TEQ

Number of entries in BioLiP:

Chemical formula:

C21 H19 F N6

InChI:

InChI=1S/C21H19FN6/c1-12-13(5-3-9-24-12)19-10-18(27-21-16(22)11-25-28(19)21)14-4-2-6-17-15(14)7-8-20(23)26-17/h2-9,11,18-19,27H,10H2,1H3,(H2,23,26)/t18-,19+/m0/s1

InChIKey:

WSRZNMRSHUJOED-RBUKOAKNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ncccc1[C@H]2C[C@H](Nc3n2ncc3F)c4cccc5nc(N)ccc45
OpenEye OEToolkits 2.0.7	Cc1c(cccn1)[C@H]2C[C@H](Nc3n2ncc3F)c4cccc5c4ccc(n5)N
OpenEye OEToolkits 2.0.7	Cc1c(cccn1)C2CC(Nc3n2ncc3F)c4cccc5c4ccc(n5)N
CACTVS 3.385	Cc1ncccc1[CH]2C[CH](Nc3n2ncc3F)c4cccc5nc(N)ccc45

Name:

5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine;
5-[(5~{S},7~{R})-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine

ChEMBL:

CHEMBL5178494

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).