BioLiP

PDB

BioLiP

PDB CCD ID:

KBF

Number of entries in BioLiP:

Chemical formula:

C16 H17 N O3

InChI:

InChI=1S/C16H17NO3/c18-15-9-12-5-2-1-4-11(12)8-14(15)16(19)17-10-13-6-3-7-20-13/h1-2,4-5,8-9,13,18H,3,6-7,10H2,(H,17,19)/t13-/m1/s1

InChIKey:

DBYOJRHWEJEBCL-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2cc(c(cc2c1)C(=O)NC[C@H]3CCCO3)O
OpenEye OEToolkits 2.0.6	c1ccc2cc(c(cc2c1)C(=O)NCC3CCCO3)O
CACTVS 3.385	Oc1cc2ccccc2cc1C(=O)NC[CH]3CCCO3
CACTVS 3.385	Oc1cc2ccccc2cc1C(=O)NC[C@H]3CCCO3

Name:

3-oxidanyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]naphthalene-2-carboxamide;
3-hydroxy-N-(tetrahydrofuran-2-ylmethyl)naphthalene-2-carboxamide

ZINC:

ZINC000013007213

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).