BioLiP

PDB

BioLiP

PDB CCD ID:

JVN

Number of entries in BioLiP:

Chemical formula:

C11 H12 F N O2

InChI:

InChI=1S/C11H12FNO2/c12-6-1-2-8-7(3-6)11-4-9(13-8)10(14)5-15-11/h1-3,9-11,13-14H,4-5H2/t9-,10-,11-/m1/s1

InChIKey:

HXIPGZKTJOAKDT-GMTAPVOTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccc(F)cc23
CACTVS 3.385	O[CH]1CO[CH]2C[CH]1Nc3ccc(F)cc23
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)C3CC(N2)C(CO3)O
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)[C@H]3C[C@@H](N2)[C@@H](CO3)O

Name:

(1~{R},9~{R},10~{S})-4-fluoranyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol

ChEMBL:

CHEMBL4578507

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).