BioLiP

PDB

BioLiP

PDB CCD ID:

GX6

Number of entries in BioLiP:

Chemical formula:

C23 H18 F3 N5 O2

InChI:

InChI=1S/C23H18F3N5O2/c1-2-7-23(21(11-22(25,26)12-21)13-33-20(28)31-23)16-8-15(4-5-17(16)24)30-19(32)18-6-3-14(9-27)10-29-18/h3-6,8,10H,11-13H2,1H3,(H2,28,31)(H,30,32)/t23-/m1/s1

InChIKey:

GBDJTQDCHCBNSY-HSZRJFAPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC#C[C@@]1(N=C(N)OCC12CC(F)(F)C2)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F
OpenEye OEToolkits 2.0.7	CC#CC1(C2(CC(C2)(F)F)COC(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N
OpenEye OEToolkits 2.0.7	CC#C[C@]1(C2(CC(C2)(F)F)COC(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N
CACTVS 3.385	CC#C[C]1(N=C(N)OCC12CC(F)(F)C2)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F

Name:

N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide

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).