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BioLiP

PDB CCD ID: TKA
Number of entries in BioLiP: 1
Chemical formula: C35 H50 O3
InChI: InChI=1S/C35H50O3/c1-22(6-4-8-33(38)35-19-25-14-26(20-35)16-27(15-25)21-35)29-11-12-30-28(7-5-13-34(29,30)3)10-9-24-17-31(36)23(2)32(37)18-24/h9-10,22,25-27,29-33,36-38H,2,5-7,11-21H2,1,3H3/b28-10+/t22-,25-,26+,27-,29-,30+,31-,32-,33-,34-,35-/m1/s1
InChIKey: RDOXAQMJPJCGHT-KJUWVWBVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(CC#CC(C12CC3CC(C1)CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6CC(C(=C)C(C6)O)O)C
CACTVS 3.370C[CH](CC#C[CH](O)C12CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(CCC[C]45C)=CC=C6C[CH](O)C(=C)[CH](O)C6
CACTVS 3.370C[C@H](CC#C[C@@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5/C(CCC[C@]45C)=C/C=C6C[C@@H](O)C(=C)[C@H](O)C6
ACDLabs 12.01OC6C(=C)\C(O)C/C(=C\C=C4/CCCC5(C)C(C(C)CC#CC(O)C23CC1CC(CC(C1)C2)C3)CCC45)C6
OpenEye OEToolkits 1.7.6C[C@H](CC#C[C@H](C12CC3CC(C1)CC(C3)C2)O)[C@H]4CC[C@@H]\5[C@@]4(CCC/C5=C\C=C6C[C@H](C(=C)[C@@H](C6)O)O)C
Name:(1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
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).

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