BioLiP

PDB

BioLiP

PDB CCD ID:

A1BMD

Number of entries in BioLiP:

Chemical formula:

C23 H27 F3 N4 O2

InChI:

InChI=1S/C23H27F3N4O2/c1-13-16(4-3-5-18(13)23(24,25)26)14(2)28-21-29-19-6-7-27-10-17(19)20(31)30(21)15-8-22(9-15)11-32-12-22/h3-5,14-15,27H,6-12H2,1-2H3,(H,28,29)/t14-/m1/s1

InChIKey:

PYRHXRXTFLTMDD-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](NC1=NC2=C(CNCC2)C(=O)N1C3CC4(COC4)C3)c5cccc(c5C)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	Cc1c(cccc1C(F)(F)F)C(C)NC2=NC3=C(CNCC3)C(=O)N2C4CC5(C4)COC5
OpenEye OEToolkits 3.1.0.0	Cc1c(cccc1C(F)(F)F)[C@@H](C)NC2=NC3=C(CNCC3)C(=O)N2C4CC5(C4)COC5
CACTVS 3.385	C[C@@H](NC1=NC2=C(CNCC2)C(=O)N1C3CC4(COC4)C3)c5cccc(c5C)C(F)(F)F
ACDLabs 14.52	FC(F)(F)c1cccc(c1C)C(C)NC1=NC=2CCNCC=2C(=O)N1C1CC2(C1)COC2

Name:

2-({(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}amino)-3-(2-oxaspiro[3.3]heptan-6-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one

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).