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: 0BL
Number of entries in BioLiP: 1
Chemical formula: C22 H21 N3 O2 S
InChI: InChI=1S/C22H21N3O2S/c1-13-15-9-5-6-10-17(15)27-20(13)22(26)25-12-19-16(11-18(28-19)21(23)24)14-7-3-2-4-8-14/h2-11,13,20H,12H2,1H3,(H3,23,24)(H,25,26)/t13-,20-/m0/s1
InChIKey: QERFBMVUQIBGIZ-RBZFPXEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1[C@H](Oc2ccccc12)C(=O)NCc3sc(cc3c4ccccc4)C(N)=N
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cc(c(s1)CNC(=O)[C@@H]2[C@H](c3ccccc3O2)C)c4ccccc4)\N
CACTVS 3.385C[CH]1[CH](Oc2ccccc12)C(=O)NCc3sc(cc3c4ccccc4)C(N)=N
OpenEye OEToolkits 2.0.7CC1c2ccccc2OC1C(=O)NCc3c(cc(s3)C(=N)N)c4ccccc4
Name:(2~{S},3~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-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).

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