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: YI3
Number of entries in BioLiP: 1
Chemical formula: C30 H52 O3
InChI: InChI=1S/C30H52O3/c1-6-7-10-23-15-17-30(5)27(21(2)9-8-16-29(3,4)33)13-14-28(30)26(23)12-11-22-18-24(31)20-25(32)19-22/h11-12,21,23-25,27-28,31-33H,6-10,13-20H2,1-5H3/b26-12+/t21-,23-,24-,25-,27-,28+,30-/m1/s1
InChIKey: HGPWGYLACPHOSW-ZOBUFXTASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCC[C@@H]\1CC[C@]2([C@H](/C1=C/C=C3C[C@H](C[C@@H](C3)O)O)CC[C@@H]2[C@H](C)CCCC(C)(C)O)C
ACDLabs 12.01OC3CC(=C/C=C1\C(CCCC)CCC2(C)C(C(C)CCCC(O)(C)C)CCC12)\CC(O)C3
CACTVS 3.370CCCC[C@@H]1CC[C@]2(C)[C@H](CC[C@H]2/C1=C/[CH]=[C@@]3C[C@@H](O)[CH2][C@H](O)C3)[C@H](C)CCCC(C)(C)O
CACTVS 3.370CCCC[CH]1CC[C]2(C)[CH](CC[CH]2C1=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3)[CH](C)CCCC(C)(C)O
OpenEye OEToolkits 1.7.6CCCCC1CCC2(C(C1=CC=C3CC(CC(C3)O)O)CCC2C(C)CCCC(C)(C)O)C
Name:(1R,3R,7E,9beta,17beta)-9-butyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol
ZINC: ZINC000095921207
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