Home Research COVID-19 Services Publications People Teaching Job Opening News Forum --> -->
Online Services

I-TASSER I-TASSER-MTD C-I-TASSER CR-I-TASSER QUARK C-QUARK LOMETS MUSTER CEthreader SEGMER DeepFold DeepFoldRNA FoldDesign COFACTOR COACH MetaGO TripletGO IonCom FG-MD ModRefiner REMO DEMO DEMO-EM DMFold SPRING COTH Threpp PEPPI BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign BindProf BindProfX SSIPe GPCR-I-TASSER MAGELLAN ResQ STRUM DAMpred

TM-score TM-align US-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR SVMSEQ NeBcon ResPRE TripletRes DeepPotential WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner GPU-I-TASSER

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: 1OQ
Number of entries in BioLiP: 1
Chemical formula: C14 H8 F4 N2
InChI: InChI=1S/C14H8F4N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-13(20-12)14(16,17)18/h1-7,11H/t11-/m0/s1
InChIKey: DXQNDKQUHKVTTC-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(nc(c1)C(F)(F)F)[C@@H](C#N)c2ccc(cc2)F
CACTVS 3.370Fc1ccc(cc1)[C@H](C#N)c2cccc(n2)C(F)(F)F
OpenEye OEToolkits 1.7.6c1cc(nc(c1)C(F)(F)F)C(C#N)c2ccc(cc2)F
CACTVS 3.370Fc1ccc(cc1)[CH](C#N)c2cccc(n2)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1nc(ccc1)C(C#N)c2ccc(F)cc2
Name:(2S)-(4-fluorophenyl)[6-(trifluoromethyl)pyridin-2-yl]ethanenitrile
ZINC: ZINC000095872307

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).
  • 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).
  • yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218