BioLiP

PDB

BioLiP

PDB CCD ID:

PQB

Number of entries in BioLiP:

Chemical formula:

C19 H18 F N3 O4

InChI:

InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1

InChIKey:

IJDQETGUEUJVTB-HNNXBMFYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Fc3ccc(n1ncc(c1N)C(=O)c2cccc(OCC(O)CO)c2)cc3
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)OCC(CO)O)C(=O)c2cnn(c2N)c3ccc(cc3)F
CACTVS 3.341	Nc1n(ncc1C(=O)c2cccc(OC[CH](O)CO)c2)c3ccc(F)cc3
CACTVS 3.341	Nc1n(ncc1C(=O)c2cccc(OC[C@@H](O)CO)c2)c3ccc(F)cc3
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)OC[C@H](CO)O)C(=O)c2cnn(c2N)c3ccc(cc3)F

Name:

[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE

ChEMBL:

CHEMBL203567

DrugBank:

DB08424

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).