BioLiP

PDB

BioLiP

PDB CCD ID:

3P4

Number of entries in BioLiP:

Chemical formula:

C23 H29 N6 O3

InChI:

InChI=1S/C23H28N6O3/c1-5-8-9-32-23-17(10-15(11-24-23)14(4)30)21-25-19-18(6-2)29(16-12-28(7-3)13-16)27-20(19)22(31)26-21/h5,10-11,16H,1,4,6-9,12-13H2,2-3H3,(H2,25,26,30,31)/p+1

InChIKey:

XQNNCUVRTZCFFZ-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCc1c2c([nH][n+]1C3CN(C3)CC)C(=O)NC(=N2)c4cc(cnc4OCCC=C)C(=C)O
CACTVS 3.341	CCN1CC(C1)[n+]2[nH]c3C(=O)NC(=Nc3c2CC)c4cc(cnc4OCCC=C)C(O)=C
ACDLabs 10.04	O=C2c3n[n+](c(c3N=C(c1cc(C(\O)=C)cnc1OCC\C=C)N2)CC)C4CN(CC)C4

Name:

5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3-YL]-3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A-TETRAHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE;
5-(5-ACETYL-2-BUTOXY-3-PYRIDINYL)-3-ETHYL-2-(1-ETHYL-3-AZETIDINYL)-2,6-DIHYDRO-7H-PYRAZOLO (4,3-D) PYRIMIDIN-7-ONE

ZINC:

ZINC000103526356

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).