BioLiP

PDB

BioLiP

PDB CCD ID:

JXM

Number of entries in BioLiP:

Chemical formula:

C20 H23 F3 N4 O3

InChI:

InChI=1S/C20H23F3N4O3/c21-20(22,23)16-6-7-26-18(29)12-17(25-8-10-30-11-9-25)24-19(26)27(16)13-15(28)14-4-2-1-3-5-14/h1-5,12,15-16,28H,6-11,13H2/t15-,16-/m0/s1

InChIKey:

PZFUMOISBVVUGC-HOTGVXAUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH](CN1[CH](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F)c4ccccc4
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C(CN2C(CCN3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F)O
ACDLabs 12.01	FC(F)(F)C3N(C2=NC(N1CCOCC1)=CC(=O)N2CC3)CC(O)c4ccccc4
CACTVS 3.385	O[C@@H](CN1[C@@H](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F)c4ccccc4
OpenEye OEToolkits 1.7.6	c1ccc(cc1)[C@H](CN2[C@@H](CCN3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F)O

Name:

(8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one

ChEMBL:

CHEMBL4536755

ZINC:

ZINC000114867562

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).