BioLiP

PDB

BioLiP

PDB CCD ID:

A1B1K

Number of entries in BioLiP:

Chemical formula:

C13 H22 N2 O3

InChI:

InChI=1S/C13H22N2O3/c1-13(6-2-3-8-18-13)12(17)15-7-4-5-10(9-15)11(14)16/h10H,2-9H2,1H3,(H2,14,16)/t10-,13+/m0/s1

InChIKey:

YJRYXQGADMRDQO-GXFFZTMASA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C]1(CCCCO1)C(=O)N2CCC[CH](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0	CC1(CCCCO1)C(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	C[C@@]1(CCCCO1)C(=O)N2CCC[C@@H](C2)C(N)=O
ACDLabs 14.52	CC1(CCCCO1)C(=O)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	C[C@@]1(CCCCO1)C(=O)N2CCC[C@@H](C2)C(=O)N

Name:

(3S)-1-[(2R)-2-methyloxane-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).