BioLiP

PDB

BioLiP

PDB CCD ID:

RBQ

Number of entries in BioLiP:

Chemical formula:

C17 H25 F3 N4 O3

InChI:

InChI=1S/C17H25F3N4O3/c1-12(2)27-10-7-23-13(17(18,19)20)3-4-24-15(25)11-14(21-16(23)24)22-5-8-26-9-6-22/h11-13H,3-10H2,1-2H3/t13-/m0/s1

InChIKey:

MYULDSNSZNSXKG-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)OCCN1[C@@H](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F
ACDLabs 12.01	FC(F)(F)C3N(C2=NC(N1CCOCC1)=CC(=O)N2CC3)CCOC(C)C
OpenEye OEToolkits 1.7.6	CC(C)OCCN1C(CCN2C1=NC(=CC2=O)N3CCOCC3)C(F)(F)F
CACTVS 3.385	CC(C)OCCN1[CH](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F
OpenEye OEToolkits 1.7.6	CC(C)OCCN1[C@@H](CCN2C1=NC(=CC2=O)N3CCOCC3)C(F)(F)F

Name:

(8S)-2-(morpholin-4-yl)-9-[2-(propan-2-yloxy)ethyl]-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one

ChEMBL:

CHEMBL4470174

ZINC:

ZINC000200661443

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).