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: XCQ
Number of entries in BioLiP: 1
Chemical formula: C23 H25 Cl N2 O6 S
InChI: InChI=1S/C23H25ClN2O6S/c1-13(32-19(27)7-4-10-25)16-5-3-6-17-20(22(23(28)29)26-21(16)17)14-8-9-15(18(24)11-14)12-33(2,30)31/h3,5-6,8-9,11,13,26H,4,7,10,12,25H2,1-2H3,(H,28,29)/t13-/m0/s1
InChIKey: QNIDRAFJPWMZBO-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](OC(=O)CCCN)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(Cl)c3
OpenEye OEToolkits 2.0.7CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)OC(=O)CCCN
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)OC(=O)CCCN
CACTVS 3.385C[C@H](OC(=O)CCCN)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(Cl)c3
Name:7-[(1~{S})-1-(4-azanylbutanoyloxy)ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-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)(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