BioLiP

PDB

BioLiP

PDB CCD ID:

V29

Number of entries in BioLiP:

Chemical formula:

C12 H15 N O3

InChI:

InChI=1S/C12H15NO3/c14-11(15)12(6-7-16-9-12)13-8-10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)/t12-/m1/s1

InChIKey:

UZLSSCFGNVYENJ-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[C]1(CCOC1)NCc2ccccc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CNC2(CCOC2)C(=O)O
CACTVS 3.385	OC(=O)[C@]1(CCOC1)NCc2ccccc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CN[C@@]2(CCOC2)C(=O)O
ACDLabs 12.01	O=C(O)C1(NCc2ccccc2)CCOC1

Name:

(3R)-3-(benzylamino)oxolane-3-carboxylic acid

ZINC:

ZINC000070992864

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).