SEQ2FUN

BioLiP

PDB CCD ID: 1XH
Number of entries in BioLiP: 1
Chemical formula: C21 H28 O2
InChI: InChI=1S/C21H28O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h8-9,12,15,19H,1,5-7,10-11,13H2,2-4H3/t15-,19+,20-,21+/m1/s1
InChIKey: NXIFNLNXFPAWTO-QAJUQPOASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1CC[C@@]2(C)[C@H](CCCC2=C)[C@@]1(C)CC3=CC(=O)C=CC3=O
CACTVS 3.385C[CH]1CC[C]2(C)[CH](CCCC2=C)[C]1(C)CC3=CC(=O)C=CC3=O
OpenEye OEToolkits 1.7.6CC1CCC2(C(C1(C)CC3=CC(=O)C=CC3=O)CCCC2=C)C
OpenEye OEToolkits 1.7.6C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC3=CC(=O)C=CC3=O)CCCC2=C)C
ACDLabs 12.01O=C1C=C(C(=O)C=C1)CC3(C(CCC2(C(=C)/CCCC23)C)C)C
Name:2-{[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidenedecahydronaphthalen-1-yl]methyl}cyclohexa-2,5-diene-1,4-dione;
Arenarone
ZINC: ZINC000001612348
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).