Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●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 ●TCRfinder

●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 ●DeepMSA2 ●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 Library

PDB CCD ID: WQZ
Number of entries in BioLiP: 2
Chemical formula: C25 H29 N3 O6
InChI: InChI=1S/C25H29N3O6/c26-10-18-7-19(23-15-33-4-5-34-23)9-20(8-18)27-11-16-2-1-3-17(6-16)12-28-13-22(30)25(32)24(31)21(28)14-29/h1-3,6-9,15,21-22,24-25,27,29-32H,4-5,11-14H2/t21-,22+,24-,25-/m1/s1
InChIKey: WVBGDIPNZUPYGG-PEISPCAHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OCC1C(O)C(O)C(O)CN1Cc1cccc(c1)CNc1cc(cc(C#N)c1)C1=COCCO1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)CN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O)CNc3cc(cc(c3)C4=COCCO4)C#N
CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc2cccc(CNc3cc(cc(c3)C4=COCCO4)C#N)c2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)CN2CC(C(C(C2CO)O)O)O)CNc3cc(cc(c3)C4=COCCO4)C#N
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1Cc2cccc(CNc3cc(cc(c3)C4=COCCO4)C#N)c2
Name:(3P)-3-(5,6-dihydro-1,4-dioxin-2-yl)-5-{[(3-{[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)methyl]amino}benzonitrile
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