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: 57T
Number of entries in BioLiP: 2
Chemical formula: C18 H12 I2 O4 S2
InChI: InChI=1S/C18H12I2O4S2/c19-13-5-1-11(2-6-13)9-15(17(21)22)25-26-16(18(23)24)10-12-3-7-14(20)8-4-12/h1-10H,(H,21,22)(H,23,24)/b15-9-,16-10+
InChIKey: RLKZEUBAGNQDNM-CKOAPEAFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)\C(SS\C(=C/c1ccc(I)cc1)C(O)=O)=C/c2ccc(I)cc2
CACTVS 3.385OC(=O)C(SSC(=Cc1ccc(I)cc1)C(O)=O)=Cc2ccc(I)cc2
ACDLabs 12.01c1c(ccc(c1)I)[C@H]=C(C(O)=O)SSC(C(O)=O)=[C@H]c2ccc(cc2)I
OpenEye OEToolkits 1.9.2c1cc(ccc1/C=C(\C(=O)O)/SS/C(=C\c2ccc(cc2)I)/C(=O)O)I
OpenEye OEToolkits 1.9.2c1cc(ccc1C=C(C(=O)O)SSC(=Cc2ccc(cc2)I)C(=O)O)I
Name:(2E,2'Z)-2,2'-disulfanediylbis[3-(4-iodophenyl)prop-2-enoic acid]
ZINC: ZINC000263620974
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)(download the PDF file).
  • 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).

    • zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417