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: WAS
Number of entries in BioLiP: 6
Chemical formula: C18 H31 N7 O9
InChI: InChI=1S/C18H31N7O9/c19-24-23-10-1-2-11(13(7-10)25(32)33)21-5-6-34-17(30)22-4-3-20-12-8-18(31,9-26)16(29)15(28)14(12)27/h1-2,7,12,14-16,20-21,23-24,26-29,31H,3-6,8-9,19H2,(H,22,30)/t12-,14-,15+,16-,18-/m0/s1
InChIKey: RDKDXFWNGAUKLV-IJCAJFLPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1NNN)[N+](=O)[O-])NCCOC(=O)NCCNC2CC(C(C(C2O)O)O)(CO)O
ACDLabs 12.01N(CCNC(=O)OCCNc1ccc(cc1[N+](=O)[O-])NNN)C2C(C(C(C(CO)(C2)O)O)O)O
CACTVS 3.385NNNc1ccc(NCCOC(=O)NCCN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c(c1)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1NNN)[N+](=O)[O-])NCCOC(=O)NCCN[C@H]2C[C@@]([C@H]([C@@H]([C@H]2O)O)O)(CO)O
CACTVS 3.385NNNc1ccc(NCCOC(=O)NCCN[CH]2C[C](O)(CO)[CH](O)[CH](O)[CH]2O)c(c1)[N+]([O-])=O
Name:2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethyl (2-{[(1S,2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]amino}ethyl)carbamate
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