BioLiP

PDB

BioLiP

PDB CCD ID:

7N2

Number of entries in BioLiP:

Chemical formula:

C23 H16 F3 N3 O2 S

InChI:

InChI=1S/C23H16F3N3O2S/c24-23(25,26)17-7-3-8-18(14-17)32(30,31)29-20-10-2-1-9-19(20)28-13-5-11-21(28)22(29)16-6-4-12-27-15-16/h1-15,22H/t22-/m1/s1

InChIKey:

UAZQZAONUXSURN-JOCHJYFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1cccc(c1)[S](=O)(=O)N2[CH](c3cccnc3)c4cccn4c5ccccc25
CACTVS 3.385	FC(F)(F)c1cccc(c1)[S](=O)(=O)N2[C@H](c3cccnc3)c4cccn4c5ccccc25
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)-n3cccc3[C@H](N2S(=O)(=O)c4cccc(c4)C(F)(F)F)c5cccnc5
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)-n3cccc3C(N2S(=O)(=O)c4cccc(c4)C(F)(F)F)c5cccnc5

Name:

(4~{R})-4-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-4~{H}-pyrrolo[1,2-a]quinoxaline

ChEMBL:

CHEMBL1329102

ZINC:

ZINC000006468755

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).