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BioLiP

PDB CCD ID: CW1
Number of entries in BioLiP: 2
Chemical formula: C34 H52 O12
InChI: InChI=1S/C34H52O12/c1-18(2)20-8-10-31(4)14-22-21(9-11-33(22,38)16-40-7)19(3)25(36)27(24(20)31)43-29-26(37)28-34(23(42-29)15-39-6)45-30(44-28)32(5,46-34)12-13-41-17-35/h14,17-19,21,23,25-30,36-38H,8-13,15-16H2,1-7H3/b22-14+/t19-,21+,23+,25-,26-,27-,28-,29-,30+,31-,32+,33+,34-/m1/s1
InChIKey: CNGPQGIMXIOGEW-PHTTWUKLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@@H]5[C@]6([C@@H](O4)COC)O[C@H](O5)C(O6)(C)CCOC=O)O)C(C)C)C)(COC)O
CACTVS 3.341COC[CH]1O[CH](O[CH]2[CH](O)[CH](C)[CH]3CC[C](O)(COC)C3=C[C]4(C)CCC(=C24)C(C)C)[CH](O)[CH]5O[CH]6O[C]15O[C]6(C)CCOC=O
CACTVS 3.341COC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(COC)/C3=C/[C@@]4(C)CCC(=C24)C(C)C)[C@H](O)[C@H]5O[C@H]6O[C@@]15O[C@@]6(C)CCOC=O
OpenEye OEToolkits 1.5.0CC1C2CCC(C2=CC3(CCC(=C3C(C1O)OC4C(C5C6(C(O4)COC)OC(O5)C(O6)(C)CCOC=O)O)C(C)C)C)(COC)O
ACDLabs 10.04O=COCCC6(OC54OC6OC5C(O)C(OC3C1=C(C(C)C)CCC1(C=C2C(O)(COC)CCC2C(C)C3O)C)OC4COC)C
Name:Cotylenin A
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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