BioLiP

PDB

BioLiP

PDB CCD ID:

H6M

Number of entries in BioLiP:

Chemical formula:

C19 H24 N6 O4

InChI:

InChI=1S/C19H24N6O4/c26-13-17(27)25-9-3-8-24(10-11-25)16-12-15(21-7-5-18(28)29)22-19(23-16)14-4-1-2-6-20-14/h1-2,4,6,12,26H,3,5,7-11,13H2,(H,28,29)(H,21,22,23)

InChIKey:

BFXYLSMGFITUJF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCC(=O)N1CCCN(CC1)c2cc(NCCC(O)=O)nc(n2)c3ccccn3
ACDLabs 12.01	C(=O)(O)CCNc2cc(N1CCCN(C(=O)CO)CC1)nc(n2)c3ccccn3
OpenEye OEToolkits 2.0.6	c1ccnc(c1)c2nc(cc(n2)N3CCCN(CC3)C(=O)CO)NCCC(=O)O

Name:

N-{6-[4-(hydroxyacetyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine;
hydrolysis product of 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid

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).