SEQ2FUN

BioLiP

PDB CCD ID: HCR
Number of entries in BioLiP: 1
Chemical formula: C27 H46 O2
InChI: InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1
InChIKey: OYXZMSRRJOYLLO-KGZHIOMZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 1.7.6C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C
OpenEye OEToolkits 1.7.6CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C
CACTVS 3.385CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC3C=C4C(C2C3C1C(C(C(C)CCCC(C)C)CC1)(C)CC2)(CCC(O)C4)C
Name:7-HYDROXYCHOLESTEROL;
(3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL
ChEMBL: CHEMBL497834
DrugBank: DB04706
ZINC: ZINC000005758832
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).