BioLiP

PDB

BioLiP

PDB CCD ID:

93I

Number of entries in BioLiP:

Chemical formula:

C21 H24 N4 O2

InChI:

InChI=1S/C21H24N4O2/c1-15-12-18(16(2)22-17-6-4-3-5-7-17)21-23-19(13-20(26)25(21)14-15)24-8-10-27-11-9-24/h3-7,12-14,16,22H,8-11H2,1-2H3/t16-/m1/s1

InChIKey:

CPRAGQJXBLMUEL-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)Nc3ccccc3)N4CCOCC4
ACDLabs 12.01	CC(Nc1ccccc1)C1=CC(C)=CN2C1=NC(=CC2=O)N1CCOCC1
CACTVS 3.385	C[C@@H](Nc1ccccc1)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C
CACTVS 3.385	C[CH](Nc1ccccc1)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C
OpenEye OEToolkits 2.0.7	CC1=CN2C(=O)C=C(N=C2C(=C1)[C@@H](C)Nc3ccccc3)N4CCOCC4

Name:

7-methyl-2-morpholin-4-yl-9-[(1~{R})-1-phenylazanylethyl]-3~{H}-pyrido[1,2-a]pyrimidin-4-one

ChEMBL:

CHEMBL1957875

ZINC:

ZINC000019862652

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).