BioLiP

PDB

BioLiP

PDB CCD ID:

K4I

Number of entries in BioLiP:

Chemical formula:

C23 H27 F N4 O3

InChI:

InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m1/s1

InChIKey:

PMXMIIMHBWHSKN-LJQANCHMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCC[CH](O)C5=N1
OpenEye OEToolkits 2.0.7	CC1=C(C(=O)N2CCC[C@H](C2=N1)O)CCN3CCC(CC3)c4c5ccc(cc5on4)F
CACTVS 3.385	CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCC[C@@H](O)C5=N1
OpenEye OEToolkits 2.0.7	CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)c4c5ccc(cc5on4)F

Name:

(9~{R})-3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-oxidanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

ChEMBL:

CHEMBL2361980

ZINC:

ZINC000001481956

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).