BioLiP

PDB

BioLiP

PDB CCD ID:

A1JUX

Number of entries in BioLiP:

Chemical formula:

C13 H13 N O2

InChI:

InChI=1S/C13H13NO2/c15-12-13-8(5-6-16-13)7-10(13)9-3-1-2-4-11(9)14-12/h1-4,8,10H,5-7H2,(H,14,15)/t8-,10+,13-/m1/s1

InChIKey:

HYOYHRYUCBXXSL-DFAYQTQMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)[C@@H]3C[C@@H]4[C@@]3(C(=O)N2)OCC4
CACTVS 3.385	O=C1Nc2ccccc2[CH]3C[CH]4CCO[C]134
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C3CC4C3(C(=O)N2)OCC4
CACTVS 3.385	O=C1Nc2ccccc2[C@@H]3C[C@H]4CCO[C@@]134

Name:

(1R,10S,12S)-15-oxa-3-azatetracyclo[8.5.0.01,12.04,9]pentadeca-4,6,8-trien-2-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).