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: YQW
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N5 O5
InChI: InChI=1S/C22H23N5O5/c1-11(27-10-22(32-21(27)31)6-12(7-22)8-23)14-3-2-4-15-17(13-5-16(28)26-24-9-13)19(20(29)30)25-18(14)15/h2-5,9,11-12,25H,6-8,10,23H2,1H3,(H,26,28)(H,29,30)/t11-,12-,22-/m0/s1
InChIKey: CGFMMSFCBYQRSU-IBILFNBTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1cccc2c1[nH]c(c2C3=CC(=O)NN=C3)C(=O)O)N4CC5(CC(C5)CN)OC4=O
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc2c1[nH]c(c2C3=CC(=O)NN=C3)C(=O)O)N4CC5(CC(C5)CN)OC4=O
CACTVS 3.385C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CC(=O)NN=C5
CACTVS 3.385C[C@H](N1C[C@]2(C[C@@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CC(=O)NN=C5
Name:7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-oxidanylidene-1~{H}-pyridazin-4-yl)-1~{H}-indole-2-carboxylic acid
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