BioLiP

PDB

BioLiP

PDB CCD ID:

WI5

Number of entries in BioLiP:

Chemical formula:

C27 H26 N2 O3

InChI:

InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1

InChIKey:

HQVHOQAKMCMIIM-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c2cccc3c2n1C(CO3)CN4CCOCC4)C(=O)c5cccc6c5cccc6
ACDLabs 12.01	c2ccc1cccc(c1c2)C(=O)c3c(C)n5C(COc4cccc3c45)CN6CCOCC6
OpenEye OEToolkits 2.0.7	Cc1c(c2cccc3c2n1[C@@H](CO3)CN4CCOCC4)C(=O)c5cccc6c5cccc6
CACTVS 3.385	Cc1n2[CH](COc3cccc(c23)c1C(=O)c4cccc5ccccc45)CN6CCOCC6
CACTVS 3.385	Cc1n2[C@@H](COc3cccc(c23)c1C(=O)c4cccc5ccccc45)CN6CCOCC6

Name:

{(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone

ChEMBL:

CHEMBL188

DrugBank:

DB13950

ZINC:

ZINC000025783468

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).