BioLiP

PDB

BioLiP

PDB CCD ID:

9A3

Number of entries in BioLiP:

Chemical formula:

C27 H20 F3 N3 O4

InChI:

InChI=1S/C27H20F3N3O4/c28-27(29,30)20-10-6-18(7-11-20)15-26(37-36)25(35)33-16-23(19-8-12-21(34)13-9-19)31-22(24(33)32-26)14-17-4-2-1-3-5-17/h1-13,16,34,36H,14-15H2/t26-/m0/s1

InChIKey:

ISIFAODRJRHDGD-SANMLTNESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)(Cc4ccc(cc4)C(F)(F)F)OO)c5ccc(cc5)O
CACTVS 3.385	OO[C@]1(Cc2ccc(cc2)C(F)(F)F)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O
ACDLabs 12.01	c5(CC=2C1=NC(C(N1C=C(N=2)c3ccc(cc3)O)=O)(OO)Cc4ccc(cc4)C(F)(F)F)ccccc5
OpenEye OEToolkits 2.0.6	c1ccc(cc1)CC2=NC(=CN3C2=N[C@@](C3=O)(Cc4ccc(cc4)C(F)(F)F)OO)c5ccc(cc5)O
CACTVS 3.385	OO[C]1(Cc2ccc(cc2)C(F)(F)F)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O

Name:

(2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-{[4-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyrazin-3(2H)-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).