SEQ2FUN

BioLiP

PDB CCD ID: XE4
Number of entries in BioLiP: 1
Chemical formula: C26 H34 O3
InChI: InChI=1S/C26H34O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,7-8,12-13,15-17H2,2-4H3/b19-10+,20-11-/t21-,22+,23-,24-,26+/m0/s1
InChIKey: CEEUUHVULXTFGS-BQXVGYHGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C#CC#CC(C)(C)O
ACDLabs 10.04OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C#CC#CC(O)(C)C)CCC12)CC(O)C3
CACTVS 3.341CC(C)(O)C#CC#C[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
CACTVS 3.341CC(C)(O)C#CC#C[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
OpenEye OEToolkits 1.5.0C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2C#CC#CC(C)(C)O
Name:1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z);
21-NOR-CALCITRIOL-20(22),23-DIYNE
DrugBank: DB08742
ZINC: ZINC000058660808
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).