BioLiP

PDB

BioLiP

PDB CCD ID:

XI8

Number of entries in BioLiP:

Chemical formula:

C25 H26 Cl2 N4 O3

InChI:

InChI=1S/C25H26Cl2N4O3/c1-16(32)30-9-7-18(8-10-30)19-4-6-23-28-13-20(25(34)31(23)15-19)12-24(33)29(2)14-17-3-5-21(26)22(27)11-17/h3-6,11,13,15,18H,7-10,12,14H2,1-2H3

InChIKey:

MPYRGYCVCBKWMZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(C)N1CCC(CC1)C=1C=CC2=NC=C(CC(=O)N(C)Cc3ccc(Cl)c(Cl)c3)C(=O)N2C=1
CACTVS 3.385	CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CC2=CN=C3C=CC(=CN3C2=O)C4CCN(CC4)C(C)=O
OpenEye OEToolkits 2.0.7	CC(=O)N1CCC(CC1)C2=CN3C(=NC=C(C3=O)CC(=O)N(C)Cc4ccc(c(c4)Cl)Cl)C=C2

Name:

2-[(5M,9aM)-7-(1-acetylpiperidin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide

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).