Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
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 ●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: I7H
Number of entries in BioLiP: 2
Chemical formula: C31 H31 Cl F N5 O3
InChI: InChI=1S/C31H31ClFN5O3/c32-23-8-2-6-19-5-1-7-21(25(19)23)27-26(33)28-22(15-34-27)29(37-14-9-20(17-39)24(40)16-37)36-30(35-28)41-18-31-10-3-12-38(31)13-4-11-31/h1-2,5-8,15,17,20,24,40H,3-4,9-14,16,18H2/t20-,24-/m0/s1
InChIKey: RPIUZJUOPXFSFA-RDPSFJRHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2cccc(c2c(c1)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7CC[C@H]([C@H](C7)O)C=O)F)Cl
CACTVS 3.385O[CH]1CN(CC[CH]1C=O)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67
CACTVS 3.385O[C@H]1CN(CC[C@H]1C=O)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67
OpenEye OEToolkits 2.0.7c1cc2cccc(c2c(c1)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7CCC(C(C7)O)C=O)F)Cl
ACDLabs 12.01Clc1cccc2cccc(c12)c1ncc2c(nc(nc2N2CCC(C=O)C(O)C2)OCC23CCCN3CCC2)c1F
Name:(3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde;
(1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one
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