BioLiP

PDB

BioLiP

PDB CCD ID:

B1I

Number of entries in BioLiP:

Chemical formula:

C19 H24 F N5 O

InChI:

InChI=1S/C19H24FN5O/c20-15-3-1-5-17(11-15)25-6-2-4-16(13-25)23-18-12-19(22-14-21-18)24-7-9-26-10-8-24/h1,3,5,11-12,14,16H,2,4,6-10,13H2,(H,21,22,23)/t16-/m1/s1

InChIKey:

JEUVMKMFSZNWAD-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)F)N2CCC[C@H](C2)Nc3cc(ncn3)N4CCOCC4
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)F)N2CCCC(C2)Nc3cc(ncn3)N4CCOCC4
CACTVS 3.385	Fc1cccc(c1)N2CCC[CH](C2)Nc3cc(ncn3)N4CCOCC4
ACDLabs 12.01	Fc1cccc(c1)N1CCCC(C1)Nc1cc(ncn1)N1CCOCC1
CACTVS 3.385	Fc1cccc(c1)N2CCC[C@H](C2)Nc3cc(ncn3)N4CCOCC4

Name:

N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine

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).