BioLiP

PDB

BioLiP

PDB CCD ID:

YAJ

Number of entries in BioLiP:

Chemical formula:

C16 H21 N3 O4

InChI:

InChI=1S/C16H21N3O4/c1-19-7-11(6-12(19)8-20)17-15(21)5-10-2-3-14-13(4-10)18-16(22)9-23-14/h2-4,11-12,20H,5-9H2,1H3,(H,17,21)(H,18,22)/t11-,12+/m1/s1

InChIKey:

GLBAXWCHBKFKRM-NEPJUHHUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C[CH](C[CH]1CO)NC(=O)Cc2ccc3OCC(=O)Nc3c2
CACTVS 3.385	CN1C[C@@H](C[C@H]1CO)NC(=O)Cc2ccc3OCC(=O)Nc3c2
OpenEye OEToolkits 2.0.7	CN1CC(CC1CO)NC(=O)Cc2ccc3c(c2)NC(=O)CO3
OpenEye OEToolkits 2.0.7	CN1C[C@@H](C[C@H]1CO)NC(=O)Cc2ccc3c(c2)NC(=O)CO3

Name:

~{N}-[(3~{R},5~{S})-5-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]-2-(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)ethanamide

ZINC:

ZINC000065381241

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).