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: IES
Number of entries in BioLiP: 1
Chemical formula: C30 H40 N4 O6
InChI: InChI=1S/C30H40N4O6/c1-19(2)40-30(38)32-26-17-20(3)34(21(4)35)27-16-13-23(18-25(26)27)22-11-14-24(15-12-22)31-28(36)9-7-5-6-8-10-29(37)33-39/h11-16,18-20,26,39H,5-10,17H2,1-4H3,(H,31,36)(H,32,38)(H,33,37)/t20-,26+/m0/s1
InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)NC(=O)CCCCCCC(=O)NO)NC(=O)OC(C)C
CACTVS 3.385CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)c3ccc(NC(=O)CCCCCCC(=O)NO)cc3
ACDLabs 12.01O=C(NO)CCCCCCC(=O)Nc3ccc(c1ccc2c(c1)C(NC(=O)OC(C)C)CC(N2C(=O)C)C)cc3
CACTVS 3.385CC(C)OC(=O)N[CH]1C[CH](C)N(C(C)=O)c2ccc(cc12)c3ccc(NC(=O)CCCCCCC(=O)NO)cc3
OpenEye OEToolkits 1.9.2C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)NC(=O)CCCCCCC(=O)NO)NC(=O)OC(C)C
Name:propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-[[8-(oxidanylamino)-8-oxidanylidene-octanoyl]amino]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
ChEMBL: CHEMBL3220922
ZINC: ZINC000169324311
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