BioLiP

PDB

BioLiP

PDB CCD ID:

OW0

Number of entries in BioLiP:

Chemical formula:

C17 H21 N O4

InChI:

InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1

InChIKey:

STECJAGHUSJQJN-FWXGHANASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1[CH]2C[CH](C[CH]1[CH]3O[CH]23)OC(=O)[CH](CO)c4ccccc4
OpenEye OEToolkits 2.0.7	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4
CACTVS 3.385	CN1[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4
ACDLabs 12.01	OCC(c1ccccc1)C(=O)OC1CC2N(C)C(C1)C1OC21
OpenEye OEToolkits 2.0.7	CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4

Name:

(1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate

ChEMBL:

CHEMBL569713

DrugBank:

DB00747

ZINC:

ZINC000100037020

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).