BioLiP

PDB

BioLiP

PDB CCD ID:

A1C0J

Number of entries in BioLiP:

Chemical formula:

C20 H22 F2 N4 O2

InChI:

InChI=1S/C20H22F2N4O2/c1-11-15(27)8-26(11)18-24-16(14-6-7-20(21,22)17(14)25-18)12-2-4-13(5-3-12)19(23)9-28-10-19/h2-5,11,15,27H,6-10,23H2,1H3/t11-,15+/m0/s1

InChIKey:

RINFZESEJWASIN-XHDPSFHLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1[C@H](O)CN1c2nc(c3ccc(cc3)C4(N)COC4)c5CCC(F)(F)c5n2
ACDLabs 14.52	NC1(COC1)c1ccc(cc1)c1nc(nc2c1CCC2(F)F)N1CC(O)C1C
CACTVS 3.385	C[CH]1[CH](O)CN1c2nc(c3ccc(cc3)C4(N)COC4)c5CCC(F)(F)c5n2
OpenEye OEToolkits 3.1.0.0	CC1C(CN1c2nc(c3c(n2)C(CC3)(F)F)c4ccc(cc4)C5(COC5)N)O
OpenEye OEToolkits 3.1.0.0	C[C@H]1[C@@H](CN1c2nc(c3c(n2)C(CC3)(F)F)c4ccc(cc4)C5(COC5)N)O

Name:

(2S,3R)-1-{4-[4-(3-aminooxetan-3-yl)phenyl]-7,7-difluoro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl}-2-methylazetidin-3-ol

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).