BioLiP

PDB

BioLiP

PDB CCD ID:

B14

Number of entries in BioLiP:

Chemical formula:

C19 H16 F2 N6 O

InChI:

InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)

InChIKey:

GIZYIOOBBUHOBS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ncc1C(=O)N2CCC3(CC2)Nc4c(ccc(c4C(=N3)N)F)F)C#N
CACTVS 3.341	NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14
ACDLabs 10.04	N#Cc1ncc(cc1)C(=O)N4CCC3(N=C(c2c(c(F)ccc2F)N3)N)CC4

Name:

1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE;
AR-C102222

ChEMBL:

CHEMBL447183

DrugBank:

DB07405

ZINC:

ZINC000001489460

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).