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: 5FY
Number of entries in BioLiP: 2
Chemical formula: C26 H24 O7 S2
InChI: InChI=1S/C26H24O7S2/c1-14-11-17(28)5-9-20(14)24-22-13-23(35(31,32)33-19-7-3-16(27)4-8-19)26(34(22)30)25(24)21-10-6-18(29)12-15(21)2/h3-12,22-23,26-29H,13H2,1-2H3/t22-,23-,26+,34-/m0/s1
InChIKey: OPCKKNFHHLJWEA-OWYAIFFKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(O)ccc1C2=C([CH]3[CH](C[CH]2[S]3=O)[S](=O)(=O)Oc4ccc(O)cc4)c5ccc(O)cc5C
OpenEye OEToolkits 1.9.2Cc1cc(ccc1C2=C(C3C(CC2S3=O)S(=O)(=O)Oc4ccc(cc4)O)c5ccc(cc5C)O)O
ACDLabs 12.01Cc1cc(O)ccc1C3=C(c2c(cc(cc2)O)C)C4S(C3CC4S(=O)(=O)Oc5ccc(O)cc5)=O
CACTVS 3.385Cc1cc(O)ccc1C2=C([C@H]3[C@H](C[C@@H]2[S@@]3=O)[S](=O)(=O)Oc4ccc(O)cc4)c5ccc(O)cc5C
OpenEye OEToolkits 1.9.2Cc1cc(ccc1C2=C([C@H]3[C@H](C[C@@H]2S3=O)S(=O)(=O)Oc4ccc(cc4)O)c5ccc(cc5C)O)O
Name:4-hydroxyphenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide
ZINC: ZINC000084738870

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