BioLiP

PDB

BioLiP

PDB CCD ID:

A1JEK

Number of entries in BioLiP:

Chemical formula:

C12 H13 F N2 O2

InChI:

InChI=1S/C12H13FN2O2/c1-15-9-5-14-6-11(9)17-10-4-7(13)2-3-8(10)12(15)16/h2-4,9,11,14H,5-6H2,1H3/t9-,11+/m1/s1

InChIKey:

FRGCXURCNXZWQM-KOLCDFICSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1[C@H]2CNC[C@H]2Oc3cc(ccc3C1=O)F
OpenEye OEToolkits 2.0.7	CN1C2CNCC2Oc3cc(ccc3C1=O)F
CACTVS 3.385	CN1[CH]2CNC[CH]2Oc3cc(F)ccc3C1=O
CACTVS 3.385	CN1[C@H]2CNC[C@H]2Oc3cc(F)ccc3C1=O

Name:

(3~{a}~{S},10~{a}~{R})-8-fluoranyl-4-methyl-2,3,3~{a},10~{a}-tetrahydro-1~{H}-pyrrolo[3,4-b][1,4]benzoxazepin-5-one

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).