BioLiP

PDB

BioLiP

PDB CCD ID:

KUR

Number of entries in BioLiP:

Chemical formula:

C28 H29 F N6 O2

InChI:

InChI=1S/C28H29FN6O2/c1-17-25(31-12-11-30-17)26-24(28(37)34-15-18(14-29)16-34)27-32-22(13-23(36)35(27)33-26)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-13,18-19,32H,2-6,14-16H2,1H3

InChIKey:

UNRTVIQQMJRQLZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nccnc1c2nn3C(=O)C=C(Nc3c2C(=O)N4CC(CF)C4)c5ccc(cc5)C6CCCCC6
ACDLabs 12.01	FCC1CN(C1)C(=O)c1c2NC(=CC(=O)n2nc1c1nccnc1C)c1ccc(cc1)C1CCCCC1
OpenEye OEToolkits 2.0.7	Cc1c(nccn1)c2c(c3n(n2)C(=O)C=C(N3)c4ccc(cc4)C5CCCCC5)C(=O)N6CC(C6)CF

Name:

(8S)-5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

ChEMBL:

CHEMBL5191316

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).