BioLiP

PDB

BioLiP

PDB CCD ID:

P0Z

Number of entries in BioLiP:

Chemical formula:

C17 H25 N3 O3

InChI:

InChI=1S/C17H25N3O3/c1-17(2)12-23-14(13-7-5-4-6-8-13)11-20(17)10-9-15(21)19-16(22)18-3/h4-8,14H,9-12H2,1-3H3,(H2,18,19,21,22)/t14-/m0/s1

InChIKey:

IDBQMLQPFSYUGO-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(COC(CN1CCC(=O)NC(=O)NC)c2ccccc2)C
CACTVS 3.385	CNC(=O)NC(=O)CCN1C[CH](OCC1(C)C)c2ccccc2
OpenEye OEToolkits 2.0.7	CC1(CO[C@@H](CN1CCC(=O)NC(=O)NC)c2ccccc2)C
CACTVS 3.385	CNC(=O)NC(=O)CCN1C[C@H](OCC1(C)C)c2ccccc2

Name:

3-[(2~{R})-5,5-dimethyl-2-phenyl-morpholin-4-yl]-~{N}-(methylcarbamoyl)propanamide

ZINC:

ZINC000067230545

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).