BioLiP

PDB

BioLiP

PDB CCD ID:

A1BKA

Number of entries in BioLiP:

Chemical formula:

C15 H13 F N4 O

InChI:

InChI=1S/C15H13FN4O/c16-12-3-1-2-10-8-20(6-7-21-13(10)12)15-11-4-5-17-14(11)18-9-19-15/h1-5,9H,6-8H2,(H,17,18,19)

InChIKey:

YIMUKKUCNVULRT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2c(c(c1)F)OCCN(C2)c3c4cc[nH]c4ncn3
ACDLabs 14.52	Fc1cccc2CN(CCOc12)c1ncnc2[NH]ccc21
CACTVS 3.385	Fc1cccc2CN(CCOc12)c3ncnc4[nH]ccc34

Name:

9-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

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).