BioLiP

PDB

BioLiP

PDB CCD ID:

A1BO8

Number of entries in BioLiP:

Chemical formula:

C14 H24 N2 O4

InChI:

InChI=1S/C14H24N2O4/c1-19-10-14(6-2-3-8-20-14)13(18)16-7-4-5-11(9-16)12(15)17/h11H,2-10H2,1H3,(H2,15,17)/t11-,14-/m0/s1

InChIKey:

UHSOMRQQUOKZEB-FZMZJTMJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COCC1(CCCCO1)C(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	COC[C@@]1(CCCCO1)C(=O)N2CCC[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0	COC[C@@]1(CCCCO1)C(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385	COC[C]1(CCCCO1)C(=O)N2CCC[CH](C2)C(N)=O
ACDLabs 14.52	O=C(N1CCCC(C1)C(N)=O)C1(COC)CCCCO1

Name:

(3S)-1-[(2S)-2-(methoxymethyl)oxane-2-carbonyl]piperidine-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).