SEQ2FUN

BioLiP

PDB CCD ID: 2TX
Number of entries in BioLiP: 2
Chemical formula: C30 H50 O
InChI: InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1
InChIKey: QYIMSPSDBYKPPY-RSKUXYSASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CC[CH]1OC1(C)C
CACTVS 3.385CC(C)=CCCC(/C)=C/CCC(/C)=C/CC/C=C(C)/CC\C=C(C)\CC[C@@H]1OC1(C)C
OpenEye OEToolkits 1.7.6CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C)C
OpenEye OEToolkits 1.7.6CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CC[C@H]1C(O1)(C)C)/C)/C)C
ACDLabs 12.01O1C(C)(C)C1CCC(=C\CCC(=C/CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)/C)\C
Name:(3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane;
2,3-Oxidosqualene
ZINC: ZINC000004095521
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).