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: DE4
Number of entries in BioLiP: 1
Chemical formula: C18 H21 N3 O3
InChI: InChI=1S/C18H21N3O3/c22-13-15-6-7-16(10-18(15)21(23)24)19-17-8-9-20(12-17)11-14-4-2-1-3-5-14/h1-7,10,17,19,22H,8-9,11-13H2/t17-/m1/s1
InChIKey: BWQQLSMUSJPPCM-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CC[C@H](C2)Nc3ccc(c(c3)[N+](=O)[O-])CO
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CCC(C2)Nc3ccc(c(c3)[N+](=O)[O-])CO
CACTVS 3.385OCc1ccc(N[C@@H]2CCN(C2)Cc3ccccc3)cc1[N+]([O-])=O
CACTVS 3.385OCc1ccc(N[CH]2CCN(C2)Cc3ccccc3)cc1[N+]([O-])=O
ACDLabs 12.01[O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccccc2)C1
Name:(4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol
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