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: GIS
Number of entries in BioLiP: 1
Chemical formula: C12 H14 Cl N3 O4
InChI: InChI=1S/C12H14ClN3O4/c1-2-20-11(19)9(13)7-4-3-6(16-12(14)15)5-8(7)10(17)18/h3-5,9H,2H2,1H3,(H,17,18)(H4,14,15,16)/t9-/m0/s1
InChIKey: HIYFNBISGUASFH-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)C(c1ccc(cc1C(=O)O)NC(=N)N)Cl
OpenEye OEToolkits 1.5.0CCOC(=O)[C@H](c1ccc(cc1C(=O)O)NC(=N)N)Cl
CACTVS 3.341CCOC(=O)[CH](Cl)c1ccc(NC(N)=N)cc1C(O)=O
CACTVS 3.341CCOC(=O)[C@@H](Cl)c1ccc(NC(N)=N)cc1C(O)=O
ACDLabs 10.04O=C(OCC)C(Cl)c1c(cc(NC(=[N@H])N)cc1)C(=O)O
Name:ETHYL-(2-CARBOXY-4-GUANIDINIUM-PHENYL)-CHLOROACETATE
ZINC: ZINC000002047020
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