BioLiP

PDB

BioLiP

PDB CCD ID:

67G

Number of entries in BioLiP:

Chemical formula:

C16 H8 Cl F6 N5 O S

InChI:

InChI=1S/C16H8ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8H,1,5H2/t6-,8+/m1/s1

InChIKey:

FTIBNGABJNFFAI-SVRRBLITSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C12=NC(=CC(N1C(=C(C(F)(F)F)S2)C3CC3C#N)=O)Cn4nc(cc4Cl)C(F)(F)F
OpenEye OEToolkits 2.0.4	c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)[C@H]4C[C@@H]4C#N)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[C@H]4C[C@@H]4C#N)C(F)(F)F)n1
OpenEye OEToolkits 2.0.4	c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)C4CC4C#N)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[CH]4C[CH]4C#N)C(F)(F)F)n1

Name:

(1S,2S)-2-[7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-5-oxo-2-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile

ZINC:

ZINC000584905201

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).