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: YNQ
Number of entries in BioLiP: 2
Chemical formula: C21 H16 F3 N7 O2
InChI: InChI=1S/C21H16F3N7O2/c22-21(23,24)20-29-28-15-10-30(7-8-31(15)20)19(33)12-4-1-3-11(9-12)18-26-14-6-2-5-13(17(25)32)16(14)27-18/h1-6,9H,7-8,10H2,(H2,25,32)(H,26,27)
InChIKey: YRWQGHRMQBPXQI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01NC(=O)c1cccc2[NH]c(nc12)c1cccc(c1)C(=O)N1Cc2nnc(n2CC1)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)N2CCn3c(nnc3C(F)(F)F)C2)c4[nH]c5cccc(c5n4)C(=O)N
CACTVS 3.385NC(=O)c1cccc2[nH]c(nc12)c3cccc(c3)C(=O)N4CCn5c(C4)nnc5C(F)(F)F
Name:(2P)-2-{3-[(4R)-3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl]phenyl}-1H-benzimidazole-4-carboxamide
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