BioLiP

PDB

BioLiP

PDB CCD ID:

2P7

Number of entries in BioLiP:

Chemical formula:

C16 H12 F3 I N2 O2

InChI:

InChI=1S/C16H12F3IN2O2/c17-11-3-2-10(16(24)22-6-9(23)7-22)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23H,6-7H2

InChIKey:

COACPTNNJAFVAN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)O
CACTVS 3.385	OC1CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F
ACDLabs 12.01	O=C(c2c(Nc1ccc(I)cc1F)c(F)c(F)cc2)N3CC(O)C3

Name:

[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]-(3-OXIDANYLAZETIDIN-1-YL)METHANONE

ChEMBL:

CHEMBL2146887

ZINC:

ZINC000060326296

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).