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BioLiP Library

PDB CCD ID: 94R
Number of entries in BioLiP: 17
Chemical formula: C28 H46 O
InChI: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
InChIKey: INDVLXYUCBVVKW-PXBBAZSNSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1C2(C(CC(O)C1)=CCC4C2CCC3(C)C(CCC34)C(CC/C(C(C)C)=C)C)C
CACTVS 3.385CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 2.0.6C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
OpenEye OEToolkits 2.0.6CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.385CC(C)C(=C)CC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
Name:(3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol;
24-methylenecholesterol
ChEMBL: CHEMBL477971
ZINC: ZINC000005358679
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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