BioLiP

PDB

BioLiP

PDB CCD ID:

0J8

Number of entries in BioLiP:

Chemical formula:

C23 H21 F3 N8 O2

InChI:

InChI=1S/C23H21F3N8O2/c24-23(25,26)22-31-20(28-10-14-2-1-3-18(8-14)34(35)36)19-9-15(11-29-21(19)32-22)16-12-30-33(13-16)17-4-6-27-7-5-17/h1-3,8-9,11-13,17,27H,4-7,10H2,(H,28,29,31,32)

InChIKey:

OIYLUARXJZNDPY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	[O-][N+](=O)c1cccc(c1)CNc4nc(nc5ncc(c2cn(nc2)C3CCNCC3)cc45)C(F)(F)F
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)[N+](=O)[O-])CNc2c3cc(cnc3nc(n2)C(F)(F)F)c4cnn(c4)C5CCNCC5
CACTVS 3.370	[O-][N+](=O)c1cccc(CNc2nc(nc3ncc(cc23)c4cnn(c4)C5CCNCC5)C(F)(F)F)c1

Name:

N-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine

ChEMBL:

CHEMBL2148143

ZINC:

ZINC000095562026

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).