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: IN3
Number of entries in BioLiP: 1
Chemical formula: C29 H33 N5 O6
InChI: InChI=1S/C29H33N5O6/c1-20(2)16-25(30-29(38)40-19-22-12-7-4-8-13-22)27(36)32-34-28(37)33-31-26(35)23-14-9-15-24(17-23)39-18-21-10-5-3-6-11-21/h3-15,17,20,25H,16,18-19H2,1-2H3,(H,30,38)(H,31,35)(H,32,36)(H2,33,34,37)/t25-/m0/s1
InChIKey: CEXWCIXCWCFUSI-VWLOTQADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)NNC(=O)NNC(=O)c1cccc(c1)OCc2ccccc2)NC(=O)OCc3ccccc3
CACTVS 3.341CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c2cccc(OCc3ccccc3)c2
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)NNC(=O)NNC(=O)c3cc(OCc2ccccc2)ccc3)CC(C)C
CACTVS 3.341CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c2cccc(OCc3ccccc3)c2
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NNC(=O)NNC(=O)c1cccc(c1)OCc2ccccc2)NC(=O)OCc3ccccc3
Name:1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY BENZOYL)CARBOHYDRAZIDE
ChEMBL: CHEMBL340191
ZINC: ZINC000015283688
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