BioLiP

PDB

BioLiP

PDB CCD ID:

A1BKK

Number of entries in BioLiP:

Chemical formula:

C16 H14 Br F N4 O2

InChI:

InChI=1S/C16H14BrFN4O2/c1-8(2)24-11-4-3-9(12(17)13(11)18)16(23)22-15-10-5-6-19-14(10)20-7-21-15/h3-8H,1-2H3,(H2,19,20,21,22,23)

InChIKey:

UIAIOXKVMBZDSS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)Oc1ccc(C(=O)Nc2ncnc3[nH]ccc23)c(Br)c1F
ACDLabs 14.52	CC(C)Oc1ccc(c(Br)c1F)C(=O)Nc1ncnc2[NH]ccc21
OpenEye OEToolkits 3.1.0.0	CC(C)Oc1ccc(c(c1F)Br)C(=O)Nc2c3cc[nH]c3ncn2

Name:

2-bromo-3-fluoro-4-[(propan-2-yl)oxy]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzamide

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).