BioLiP

PDB

BioLiP

PDB CCD ID:

A1BS2

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O3

InChI:

InChI=1S/C16H20N2O3/c1-21-13-5-3-2-4-11(13)8-14(19)18-10-12(15(17)20)9-16(18)6-7-16/h2-5,12H,6-10H2,1H3,(H2,17,20)/t12-/m0/s1

InChIKey:

APDQHJBCMAYJOC-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COc1ccccc1CC(=O)N2CC(CC23CC3)C(=O)N
CACTVS 3.385	COc1ccccc1CC(=O)N2C[C@H](CC23CC3)C(N)=O
CACTVS 3.385	COc1ccccc1CC(=O)N2C[CH](CC23CC3)C(N)=O
OpenEye OEToolkits 3.1.0.0	COc1ccccc1CC(=O)N2C[C@H](CC23CC3)C(=O)N
ACDLabs 14.52	O=C(Cc1ccccc1OC)N1CC(CC21CC2)C(N)=O

Name:

(6S)-4-[(2-methoxyphenyl)acetyl]-4-azaspiro[2.4]heptane-6-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).