BioLiP

PDB

BioLiP

PDB CCD ID:

LAE

Number of entries in BioLiP:

Chemical formula:

C12 H19 N O4

InChI:

InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1

InChIKey:

FXCMGCFNLNFLSH-JTQLQIEISA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1OCCC1NC(=O)CC(=O)CCCCC
OpenEye OEToolkits 1.5.0	CCCCCC(=O)CC(=O)NC1CCOC1=O
CACTVS 3.341	CCCCCC(=O)CC(=O)N[CH]1CCOC1=O
CACTVS 3.341 OpenEye OEToolkits 1.5.0	CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O

Name:

3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE;
N-(3-OXO-OCTANAL-1-YL)-HOMOSERINE LACTONE

ChEMBL:

CHEMBL463321

DrugBank:

DB08081

ZINC:

ZINC000004102231

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).