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BioLiP

PDB CCD ID: VDB
Number of entries in BioLiP: 1
Chemical formula: C28 H46 O5 S
InChI: InChI=1S/C28H46O5S/c1-5-28(32,6-2)18-34-19(3)22-11-12-23-21(8-7-13-27(22,23)4)10-9-20-16-24(30)26(25(31)17-20)33-15-14-29/h9-11,19,23-26,29-32H,5-8,12-18H2,1-4H3/b20-9-,21-10+/t19-,23+,24-,25-,26-,27-/m1/s1
InChIKey: DUIYWCMQVXJTIP-XXAWZNHHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCC(O)(CC)CS[CH](C)C1=CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](OCCO)[CH](O)C3
ACDLabs 10.04O(CCO)C3C(O)C/C(=C/C=C1\CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C)CC3O
OpenEye OEToolkits 1.5.0CCC(CC)(CSC(C)C1=CCC2C1(CCCC2=CC=C3CC(C(C(C3)O)OCCO)O)C)O
OpenEye OEToolkits 1.5.0CCC(CC)(CS[C@H](C)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C([C@@H](C3)O)OCCO)O)C)O
CACTVS 3.341CCC(O)(CC)CS[C@H](C)C1=CC[C@H]2\C(CCC[C@]12C)=C\C=C3/C[C@@H](O)[C@H](OCCO)[C@H](O)C3
Name:(1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol;
(20R)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3
ChEMBL: CHEMBL514116
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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