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: 1I3
Number of entries in BioLiP: 1
Chemical formula: C26 H31 Cl N6 O3
InChI: InChI=1S/C26H31ClN6O3/c1-14-5-7-17(8-6-14)16(3)33-23-20(30-25(33)15(2)13-35-4)10-21(24-31-26(34)36-32-24)29-22(23)18-9-19(27)12-28-11-18/h9-12,14-17H,5-8,13H2,1-4H3,(H,31,32,34)/t14-,15-,16-,17-/m1/s1
InChIKey: BOHJWRUCGNOBMS-QBPKDAKJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCC(CC1)[C@@H](C)n2c3c(cc(nc3c4cc(cnc4)Cl)C5=NOC(=O)N5)nc2[C@H](C)COC
CACTVS 3.385COC[CH](C)c1nc2cc(nc(c3cncc(Cl)c3)c2n1[CH](C)[CH]4CC[CH](C)CC4)C5=NOC(=O)N5
CACTVS 3.385COC[C@@H](C)c1nc2cc(nc(c3cncc(Cl)c3)c2n1[C@H](C)[C@@H]4CC[C@@H](C)CC4)C5=NOC(=O)N5
ACDLabs 12.01CC(COC)c1nc2cc(nc(c2n1C(C)C1CCC(C)CC1)c1cc(Cl)cnc1)C=1NC(=O)ON=1
OpenEye OEToolkits 2.0.7CC1CCC(CC1)C(C)n2c3c(cc(nc3c4cc(cnc4)Cl)C5=NOC(=O)N5)nc2C(C)COC
Name:3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-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).
  • 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