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BioLiP

PDB CCD ID: UU0
Number of entries in BioLiP: 1
Chemical formula: C24 H32 O6
InChI: InChI=1S/C24H32O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-21(15,3)24(17)20(30-24)11-22(18,4)23(13,28)19(27)12-29-14(2)25/h10,13,17-18,20,28H,5-9,11-12H2,1-4H3/t13-,17+,18-,20+,21+,22+,23+,24-/m1/s1
InChIKey: FOTDGVYUEIORAP-ITJRCREZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]35O[C@H]5C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O
OpenEye OEToolkits 2.0.7CC1CC2C3CCC4=CC(=O)CCC4(C35C(O5)CC2(C1(C(=O)COC(=O)C)O)C)C
OpenEye OEToolkits 2.0.7C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)C
CACTVS 3.385C[CH]1C[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[C]35O[CH]5C[C]2(C)[C]1(O)C(=O)COC(C)=O
Name:9,11-epoxy-17-hydroxypregn-4-ene-3,20-dione actate
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)(download the PDF file).
  • 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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