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BioLiP

PDB CCD ID: 7WX
Number of entries in BioLiP: 2
Chemical formula: C26 H34 O8
InChI: InChI=1S/C26H34O8/c1-12-11-13-22(4)10-9-14(27)21(2,3)16(22)15(28)17(29)24(13,6)26(20(32)34-8)19(31)25(7,33)18(30)23(12,26)5/h11,13,16-17,29,33H,9-10H2,1-8H3/t13-,16+,17+,22-,23-,24+,25-,26-/m0/s1
InChIKey: FVEJPVCDDWKJQD-ZNSZEARDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3C(=O)[C@H]([C@@]2([C@]4([C@@]1(C(=O)[C@](C4=O)(C)O)C)C(=O)OC)C)O)(C)C)C
OpenEye OEToolkits 2.0.6CC1=CC2C3(CCC(=O)C(C3C(=O)C(C2(C4(C1(C(=O)C(C4=O)(C)O)C)C(=O)OC)C)O)(C)C)C
CACTVS 3.385COC(=O)[C]12C(=O)[C](C)(O)C(=O)[C]1(C)C(=C[CH]3[C]4(C)CCC(=O)C(C)(C)[CH]4C(=O)[CH](O)[C]23C)C
CACTVS 3.385COC(=O)[C@@]12C(=O)[C@@](C)(O)C(=O)[C@]1(C)C(=C[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4C(=O)[C@@H](O)[C@]23C)C
Name:methyl (5S,7S,8S,9S,10S,13R,14R,16S)-4,4,8,10,12,13,16-heptamethyl-7,16-bis(oxidanyl)-3,6,15,17-tetrakis(oxidanylidene)-2,5,7,9-tetrahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
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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