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: 3YF
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N5 O6 S
InChI: InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)7-10(21-15)3-1-2-9-6-13(31-8-9)17(28)22-12(18(29)30)4-5-14(25)26/h6-8,12H,1-5H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
InChIKey: UNSSSMUKJOLMJV-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c(csc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCc2cc3c([nH]2)N=C(NC3=O)N
CACTVS 3.385NC1=Nc2[nH]c(CCCc3csc(c3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 1.9.2c1c(csc1C(=O)NC(CCC(=O)O)C(=O)O)CCCc2cc3c([nH]2)N=C(NC3=O)N
CACTVS 3.385NC1=Nc2[nH]c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
ACDLabs 12.01N=2c3nc(CCCc1cc(sc1)C(=O)NC(CCC(O)=O)C(O)=O)cc3C(NC=2N)=O
Name:(S)-2-({4-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-2-carbonyl}-amino)-pentanedioic acid
ChEMBL: CHEMBL3628344
ZINC: ZINC000116640603
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