BioLiP

PDB

BioLiP

PDB CCD ID:

A1CH2

Number of entries in BioLiP:

Chemical formula:

C21 H21 F2 N5 O3

InChI:

InChI=1S/C21H21F2N5O3/c1-25-20(30)28-7-4-15(13-18(28)24-25)27-10-11-31-17-12-14(2-3-16(17)27)19(29)26-8-5-21(22,23)6-9-26/h2-4,7,12-13H,5-6,8-11H2,1H3

InChIKey:

BSUIDNIGESUTFD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1N=C2C=C(C=CN2C1=O)N3CCOc4cc(ccc34)C(=O)N5CCC(F)(F)CC5
OpenEye OEToolkits 3.1.0.0	CN1C(=O)N2C=CC(=CC2=N1)N3CCOc4c3ccc(c4)C(=O)N5CCC(CC5)(F)F
ACDLabs 14.52	FC1(F)CCN(CC1)C(=O)c1ccc2c(c1)OCCN2C1=CC2=NN(C)C(=O)N2C=C1

Name:

(4S)-7-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-methyl[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

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).