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BioLiP

PDB CCD ID: VD3
Number of entries in BioLiP: 10
Chemical formula: C27 H44 O
InChI: InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/t21-,24+,25-,26+,27-/m1/s1
InChIKey: QYSXJUFSXHHAJI-RWDMXNMGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C\C=C3/C[C@@H](O)CCC3=C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C
ACDLabs 10.04OC3CC(=C/C=C1\CCCC2(C)C(C(C)CCCC(C)C)CCC12)\C(=C)CC3
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Name:(1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLI DENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL;
VITAMIN D3
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).
  • 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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