BioLiP

PDB

BioLiP

PDB CCD ID:

A1BRV

Number of entries in BioLiP:

Chemical formula:

C14 H16 N2 O3

InChI:

InChI=1S/C14H16N2O3/c15-14(18)11-6-12(17)16(8-11)7-10-3-1-2-9-4-5-19-13(9)10/h1-3,11H,4-8H2,(H2,15,18)/t11-/m0/s1

InChIKey:

GEUCKEBNKVUUPC-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2c(c(c1)CN3CC(CC3=O)C(=O)N)OCC2
OpenEye OEToolkits 3.1.0.0	c1cc2c(c(c1)CN3C[C@H](CC3=O)C(=O)N)OCC2
CACTVS 3.385	NC(=O)[C@@H]1CN(Cc2cccc3CCOc23)C(=O)C1
CACTVS 3.385	NC(=O)[CH]1CN(Cc2cccc3CCOc23)C(=O)C1
ACDLabs 14.52	NC(=O)C1CC(=O)N(C1)Cc1cccc2CCOc12

Name:

(3S)-1-[(2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide

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).