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: A1IJK
Number of entries in BioLiP: 10
Chemical formula: C27 H27 N O8
InChI: InChI=1S/C27H27NO8/c1-15(29)14-35-10-2-9-28-26(32)16-3-6-19(27(33)34)22(11-16)25-20-7-4-17(30)12-23(20)36-24-13-18(31)5-8-21(24)25/h3-8,11,15,29,36H,2,9-10,12-14H2,1H3,(H,28,32)(H,33,34)/t15-/m1/s1
InChIKey: GVYCNBHUBWDBFF-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(COCCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=O)CC3=[OH]C4=C2C=CC(=O)C4)C(=O)O)O
OpenEye OEToolkits 2.0.7C[C@H](COCCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=O)CC3=[OH]C4=C2C=CC(=O)C4)C(=O)O)O
CACTVS 3.385C[C@@H](O)COCCCNC(=O)c1ccc(C(O)=O)c(c1)c2c3C=CC(=O)Cc3[oH]c4CC(=O)C=Cc24
CACTVS 3.385C[CH](O)COCCCNC(=O)c1ccc(C(O)=O)c(c1)c2c3C=CC(=O)Cc3[oH]c4CC(=O)C=Cc24
Name:2-[3,6-bis(oxidanylidene)-4,5-dihydroxanthen-9-yl]-4-[3-[(2R)-2-oxidanylpropoxy]propylcarbamoyl]benzoic 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).

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