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: QQN
Number of entries in BioLiP: 1
Chemical formula: C22 H24 Cl N3 O4
InChI: InChI=1S/C22H24ClN3O4/c1-13-12-26(7-6-17(13)27)21(28)15-9-18(29-2)20-19(10-15)30-22(25-20)24-11-14-4-3-5-16(23)8-14/h3-5,8-10,13,17,27H,6-7,11-12H2,1-2H3,(H,24,25)/t13-,17-/m1/s1
InChIKey: KWIHKRFBOTYCIM-CXAGYDPISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(cc2oc(NCc3cccc(Cl)c3)nc12)C(=O)N4CC[CH](O)[CH](C)C4
CACTVS 3.385COc1cc(cc2oc(NCc3cccc(Cl)c3)nc12)C(=O)N4CC[C@@H](O)[C@H](C)C4
OpenEye OEToolkits 2.0.7CC1CN(CCC1O)C(=O)c2cc3c(c(c2)OC)nc(o3)NCc4cccc(c4)Cl
OpenEye OEToolkits 2.0.7C[C@@H]1CN(CC[C@H]1O)C(=O)c2cc3c(c(c2)OC)nc(o3)NCc4cccc(c4)Cl
Name:[2-[(3-chlorophenyl)methylamino]-4-methoxy-1,3-benzoxazol-6-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone
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