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: TPY
Number of entries in BioLiP: 3
Chemical formula: C13 H16 N2 O7 S
InChI: InChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1
InChIKey: JPQYVEFTAZEPOD-BXKDBHETSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@H](C=O)[C@@H](CNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])C(=O)O
OpenEye OEToolkits 1.5.0CCC(C=O)C(CNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])C(=O)O
CACTVS 3.341CC[C@H](C=O)[C@@H](CN[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O)C(O)=O
CACTVS 3.341CC[CH](C=O)[CH](CN[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O)C(O)=O
ACDLabs 10.04O=S(=O)(NCC(C(=O)O)C(C=O)CC)c1ccc([N+]([O-])=O)cc1
Name:(2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
DrugBank: DB08641
ZINC: ZINC000003870383
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