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: 14R
Number of entries in BioLiP: 1
Chemical formula: C31 H27 N7 O
InChI: InChI=1S/C31H27N7O/c1-2-28-32-26-16-17-37(19-20-8-4-3-5-9-20)31(39)29(26)38(28)27-15-13-22-18-21(12-14-24(22)27)23-10-6-7-11-25(23)30-33-35-36-34-30/h3-12,14,16-18,27H,2,13,15,19H2,1H3,(H,33,34,35,36)/t27-/m0/s1
InChIKey: QAYQVTMHUMLSNG-MHZLTWQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCc1nc2C=CN(Cc3ccccc3)C(=O)c2n1[C@H]4CCc5cc(ccc45)c6ccccc6c7[nH]nnn7
CACTVS 3.370CCc1nc2C=CN(Cc3ccccc3)C(=O)c2n1[CH]4CCc5cc(ccc45)c6ccccc6c7[nH]nnn7
ACDLabs 12.01O=C1N(C=Cc2nc(n(c12)C6c5ccc(c3ccccc3c4nnnn4)cc5CC6)CC)Cc7ccccc7
OpenEye OEToolkits 1.7.6CCc1nc2c(n1C3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C(=O)N(C=C2)Cc7ccccc7
OpenEye OEToolkits 1.7.6CCc1nc2c(n1[C@H]3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C(=O)N(C=C2)Cc7ccccc7
Name:5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one
ChEMBL: CHEMBL2322437
ZINC: ZINC000095580780
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