BioLiP

PDB

BioLiP

PDB CCD ID:

W5J

Number of entries in BioLiP:

Chemical formula:

C10 H12 N4 O2

InChI:

InChI=1S/C10H12N4O2/c1-14(5-3-8(15)16)10-7-2-4-11-9(7)12-6-13-10/h2,4,6H,3,5H2,1H3,(H,15,16)(H,11,12,13)

InChIKey:

GRUOKIVOQBHPDL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(CCC(O)=O)c1ncnc2[nH]ccc12
OpenEye OEToolkits 2.0.7	CN(CCC(=O)O)c1c2cc[nH]c2ncn1
ACDLabs 12.01	c1nc2nccc2c(n1)N(C)CCC(O)=O

Name:

N-methyl-N-7H-pyrrolo[2,3-d]pyrimidin-4-yl-beta-alanine

ChEMBL:

CHEMBL5203439

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).