BioLiP

PDB

BioLiP

PDB CCD ID:

8IU

Number of entries in BioLiP:

Chemical formula:

C18 H21 N5

InChI:

InChI=1S/C18H21N5/c1-21(2)15-9-11-22(13-15)18-12-16(14-6-4-3-5-7-14)20-17-8-10-19-23(17)18/h3-8,10,12,15H,9,11,13H2,1-2H3/t15-/m1/s1

InChIKey:

XKBSPAZCFAIBJL-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)[C@@H]1CCN(C1)c2cc(nc3n2ncc3)c4ccccc4
CACTVS 3.385	CN(C)[CH]1CCN(C1)c2cc(nc3ccnn23)c4ccccc4
ACDLabs 12.01	CN(C)C1CCN(C1)c1cc(nc2ccnn12)c1ccccc1
OpenEye OEToolkits 2.0.7	CN(C)C1CCN(C1)c2cc(nc3n2ncc3)c4ccccc4
CACTVS 3.385	CN(C)[C@@H]1CCN(C1)c2cc(nc3ccnn23)c4ccccc4

Name:

(3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine

ChEMBL:

CHEMBL4520293

ZINC:

ZINC000072453573

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).