BioLiP

PDB

BioLiP

PDB CCD ID:

K0I

Number of entries in BioLiP:

Chemical formula:

C22 H23 N5 O2

InChI:

InChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26)

InChIKey:

AVZCPICCWKMZDT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)CCN(CC2)c3cc(nc(n3)c4ccccn4)NCCC(=O)O
ACDLabs 12.01	O=C(O)CCNc2nc(c1ncccc1)nc(c2)N3CCc4c(CC3)cccc4

Name:

3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid;
3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid

ChEMBL:

CHEMBL3188597

ZINC:

ZINC000095616592

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).