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: 9TQ
Number of entries in BioLiP: 4
Chemical formula: C29 H30 N2 O11 S
InChI: InChI=1S/C29H30N2O11S/c32-12-22-24(35)25(36)26(37)28(42-22)40-8-7-30-29(43)31-13-1-4-16(19(9-13)27(38)39)23-17-5-2-14(33)10-20(17)41-21-11-15(34)3-6-18(21)23/h1-6,9-10,22-26,28,32-33,35-37H,7-8,11-12H2,(H,38,39)(H2,30,31,43)/t22-,23?,24+,25+,26-,28+/m1/s1
InChIKey: VPENXLROBWFVHN-RFDUDFTJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1NC(=S)NCCOC2C(C(C(C(O2)CO)O)O)O)C(=O)O)C3c4ccc(cc4OC5=C3C=CC(=O)C5)O
CACTVS 3.385OC[CH]1O[CH](OCCNC(=S)Nc2ccc([CH]3C4=C(CC(=O)C=C4)Oc5cc(O)ccc35)c(c2)C(O)=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6c1cc(c(cc1NC(=S)NCCO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)O)C3c4ccc(cc4OC5=C3C=CC(=O)C5)O
CACTVS 3.385OC[C@H]1O[C@H](OCCNC(=S)Nc2ccc([C@H]3C4=C(CC(=O)C=C4)Oc5cc(O)ccc35)c(c2)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O
Name:5-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamothioylamino]-2-(6-oxidanyl-3-oxidanylidene-4,9-dihydroxanthen-9-yl)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).

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