BioLiP

PDB

BioLiP

PDB CCD ID:

A1EBC

Number of entries in BioLiP:

Chemical formula:

C28 H21 F2 N7 O2

InChI:

InChI=1S/C28H21F2N7O2/c1-36-22-11-18(3-2-17(22)10-23(36)27(38)37-14-28(29,30)15-37)25-34-21-8-9-39-24(21)26(35-25)33-20-6-4-16(5-7-20)19-12-31-32-13-19/h2-13H,14-15H2,1H3,(H,31,32)(H,33,34,35)

InChIKey:

OUZLFBJCOYRWFU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c2cc(ccc2cc1C(=O)N3CC(C3)(F)F)c4nc5ccoc5c(n4)Nc6ccc(cc6)c7c[nH]nc7
CACTVS 3.385	Cn1c(cc2ccc(cc12)c3nc(Nc4ccc(cc4)c5c[nH]nc5)c6occc6n3)C(=O)N7CC(F)(F)C7

Name:

[3,3-bis(fluoranyl)azetidin-1-yl]-[1-methyl-6-[4-[[4-(1~{H}-pyrazol-4-yl)phenyl]amino]furo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone

ChEMBL:

CHEMBL6059784

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).