Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
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 ●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: A1AV3
Number of entries in BioLiP: 1
Chemical formula: C23 H28 N4 O4
InChI: InChI=1S/C23H28N4O4/c1-14(2)10-19(27-23(31)20-12-15-6-3-4-8-18(15)26-20)22(30)25-17(13-28)11-16-7-5-9-24-21(16)29/h3-9,12,14,17,19,26,28H,10-11,13H2,1-2H3,(H,24,29)(H,25,30)(H,27,31)/t17-,19-/m0/s1
InChIKey: QGBHNSLEOAYSRW-HKUYNNGSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1=CC=CNC1=O)CO)NC(=O)c2cc3ccccc3[nH]2
CACTVS 3.385CC(C)C[CH](NC(=O)c1[nH]c2ccccc2c1)C(=O)N[CH](CO)CC3=CC=CNC3=O
ACDLabs 12.01O=C1NC=CC=C1CC(CO)NC(=O)C(CC(C)C)NC(=O)c1cc2ccccc2[NH]1
CACTVS 3.385CC(C)C[C@H](NC(=O)c1[nH]c2ccccc2c1)C(=O)N[C@H](CO)CC3=CC=CNC3=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CNC1=O)CO)NC(=O)c2cc3ccccc3[nH]2
Name:N-[(2S)-1-{[(2S)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-1H-indole-2-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).

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