BioLiP

PDB

BioLiP

PDB CCD ID:

A1B1X

Number of entries in BioLiP:

Chemical formula:

C14 H20 N4 O2

InChI:

InChI=1S/C14H20N4O2/c1-9-12(10(2)17-8-16-9)6-13(19)18-5-3-4-11(7-18)14(15)20/h8,11H,3-7H2,1-2H3,(H2,15,20)/t11-/m0/s1

InChIKey:

YTDTZVUMJMJXOJ-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1c(c(ncn1)C)CC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	Cc1ncnc(C)c1CC(=O)N2CCC[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0	Cc1c(c(ncn1)C)CC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385	Cc1ncnc(C)c1CC(=O)N2CCC[CH](C2)C(N)=O
ACDLabs 14.52	O=C(Cc1c(C)ncnc1C)N1CCCC(C1)C(N)=O

Name:

(3S)-1-[(4,6-dimethylpyrimidin-5-yl)acetyl]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).