BioLiP

PDB

BioLiP

PDB CCD ID:

7U3

Number of entries in BioLiP:

Chemical formula:

C13 H14 F N3 O2

InChI:

InChI=1S/C13H14FN3O2/c14-9-1-2-10-11(5-9)12(18)16-17-13(10)19-7-8-3-4-15-6-8/h1-2,5,8,15H,3-4,6-7H2,(H,16,18)/t8-/m1/s1

InChIKey:

PARCVGQDXZYJOY-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc2c(cc1F)C(=O)NN=C2OC[C@@H]3CCNC3
CACTVS 3.385	Fc1ccc2C(=NNC(=O)c2c1)OC[C@@H]3CCNC3
OpenEye OEToolkits 2.0.6	c1cc2c(cc1F)C(=O)NN=C2OCC3CCNC3
CACTVS 3.385	Fc1ccc2C(=NNC(=O)c2c1)OC[CH]3CCNC3

Name:

7-fluoranyl-4-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-phthalazin-1-one

ZINC:

ZINC000584905426

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).