BioLiP

PDB

BioLiP

PDB CCD ID:

9F4

Number of entries in BioLiP:

Chemical formula:

C20 H16 F N3 O2

InChI:

InChI=1S/C20H16FN3O2/c21-15-10-22-19(23-11-15)14-8-6-13(7-9-14)17-16(18(17)20(25)24-26)12-4-2-1-3-5-12/h1-11,16-18,26H,(H,24,25)/t16-,17-,18-/m1/s1

InChIKey:

QHCRWOYXPXJUJS-KZNAEPCWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ONC(=O)[CH]1[CH]([CH]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4
ACDLabs 12.01	O=C(NO)C4C(c1ccccc1)C4c3ccc(c2ncc(F)cn2)cc3
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C2C(C2C(=O)NO)c3ccc(cc3)c4ncc(cn4)F
OpenEye OEToolkits 1.9.2	c1ccc(cc1)[C@@H]2[C@H]([C@@H]2C(=O)NO)c3ccc(cc3)c4ncc(cn4)F
CACTVS 3.385	ONC(=O)[C@@H]1[C@@H]([C@H]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4

Name:

(1R,2R,3R)-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide

ChEMBL:

CHEMBL3110015

ZINC:

ZINC000095920826

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).