SEQ2FUN

BioLiP

PDB CCD ID: MJA
Number of entries in BioLiP: 4
Chemical formula: C19 H30 O5
InChI: InChI=1S/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24)/t11-,12-,14+,15+,16-,17-,19-/m0/s1
InChIKey: FJQFRDAWQRBFCG-IRUSZSJRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CC(C2C(C(C=CC2=C1)C)CCC(CC(CC(=O)O)O)O)O
ACDLabs 10.04O=C(O)CC(O)CC(O)CCC2C(C=CC1=CC(CC(O)C12)C)C
OpenEye OEToolkits 1.5.0C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)O)O)O)O
CACTVS 3.341C[CH]1C[CH](O)[CH]2[CH](CC[CH](O)C[CH](O)CC(O)=O)[CH](C)C=CC2=C1
CACTVS 3.341C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H](C)C=CC2=C1
Name:(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid;
Monacolin J acid
ZINC: ZINC000021981246
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).