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BioLiP Library

PDB CCD ID: 7N2
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1cccc(c1)[S](=O)(=O)N2[CH](c3cccnc3)c4cccn4c5ccccc25
CACTVS 3.385FC(F)(F)c1cccc(c1)[S](=O)(=O)N2[C@H](c3cccnc3)c4cccn4c5ccccc25
OpenEye OEToolkits 2.0.6c1ccc2c(c1)-n3cccc3[C@H](N2S(=O)(=O)c4cccc(c4)C(F)(F)F)c5cccnc5
OpenEye OEToolkits 2.0.6c1ccc2c(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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