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: YI7
Number of entries in BioLiP: 1
Chemical formula: C39 H44 Cl F N4 O5
InChI: InChI=1S/C39H44ClFN4O5/c1-3-31-35-34-30(40)14-13-29-28(9-7-21-49-32-10-6-8-25-24-26(41)11-12-27(25)32)38(39(46)47)45(37(29)34)16-4-5-20-50-33(36(35)42-43(31)2)15-17-44-18-22-48-23-19-44/h6,8,10-14,24,33H,3-5,7,9,15-23H2,1-2H3,(H,46,47)/t33-/m1/s1
InChIKey: RQXSLNDYCDRXAC-MGBGTMOVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c-2c(nn1C)[C@H](OCCCCn3c4c2c(ccc4c(c3C(=O)O)CCCOc5cccc6c5ccc(c6)F)Cl)CCN7CCOCC7
CACTVS 3.385CCc1n(C)nc2[C@@H](CCN3CCOCC3)OCCCCn4c(C(O)=O)c(CCCOc5cccc6cc(F)ccc56)c7ccc(Cl)c(c47)c12
OpenEye OEToolkits 2.0.7CCc1c-2c(nn1C)C(OCCCCn3c4c2c(ccc4c(c3C(=O)O)CCCOc5cccc6c5ccc(c6)F)Cl)CCN7CCOCC7
CACTVS 3.385CCc1n(C)nc2[CH](CCN3CCOCC3)OCCCCn4c(C(O)=O)c(CCCOc5cccc6cc(F)ccc56)c7ccc(Cl)c(c47)c12
ACDLabs 12.01Fc1ccc2c(c1)cccc2OCCCc1c2ccc(Cl)c3c4c(CC)n(C)nc4C(CCN4CCOCC4)OCCCCn(c1C(=O)O)c23
Name:(3aM,9S,15R)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-yl)oxy]propyl}-2-methyl-15-[2-(morpholin-4-yl)ethyl]-2,10,11,12,13,15-hexahydropyrazolo[4',3':9,10][1,6]oxazacycloundecino[8,7,6-hi]indole-8-carboxylic acid

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