SEQ2FUN

BioLiP

PDB CCD ID: 2ZE
Number of entries in BioLiP: 2
Chemical formula: C20 H34 O4
InChI: InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
InChIKey: NOFOAYPPHIUXJR-APNQCZIXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@H](C3)C4)(CO)O)(C)CO)O
CACTVS 3.385C[C]1(CO)[CH](O)CC[C]2(C)[CH]1CC[CH]3C[CH]4C[C]23CC[C]4(O)CO
CACTVS 3.385C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]3C[C@@H]4C[C@]23CC[C@]4(O)CO
ACDLabs 12.01OCC4(O)C3CC2C(C1(C(C(C)(CO)C(O)CC1)CC2)C)(C3)CC4
OpenEye OEToolkits 1.7.6CC12CCC(C(C1CCC3C24CCC(C(C3)C4)(CO)O)(C)CO)O
Name:(3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthale ne-3,9-diol;
Aphidicolin
ChEMBL: CHEMBL29711
DrugBank: DB17742
ZINC: ZINC000003789195
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).