BioLiP

PDB

BioLiP

PDB CCD ID:

DD5

Number of entries in BioLiP:

Chemical formula:

C22 H29 F2 N3 O4

InChI:

InChI=1S/C22H29F2N3O4/c23-22(24)31-20-6-5-16(13-21(20)30-18-3-1-2-4-18)19-7-8-27(25-19)15-17(28)14-26-9-11-29-12-10-26/h5-8,13,17-18,22,28H,1-4,9-12,14-15H2/t17-/m1/s1

InChIKey:

FRVKKFLTBQINJK-QGZVFWFLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH](CN1CCOCC1)Cn2ccc(n2)c3ccc(OC(F)F)c(OC4CCCC4)c3
OpenEye OEToolkits 2.0.6	c1cc(c(cc1c2ccn(n2)C[C@@H](CN3CCOCC3)O)OC4CCCC4)OC(F)F
CACTVS 3.385	O[C@H](CN1CCOCC1)Cn2ccc(n2)c3ccc(OC(F)F)c(OC4CCCC4)c3
OpenEye OEToolkits 2.0.6	c1cc(c(cc1c2ccn(n2)CC(CN3CCOCC3)O)OC4CCCC4)OC(F)F

Name:

(2~{R})-1-[3-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol

ChEMBL:

CHEMBL5286787

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).