VDB

(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

Created:	2008-04-09
Last modified:	2021-03-13

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1 entries where VDB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	80
Chiral Atom Count	5
Bond Count	82
Aromatic Bond Count	0

2D diagram of VDB

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Chemical Component Summary
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
Synonyms	(20R)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3
Systematic Name (OpenEye OEToolkits)	(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1R)-1-(2-ethyl-2-hydroxy-butyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol
Formula	C₂₈ H₄₆ O₅ S
Molecular Weight	494.727
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(CCO)C3C(O)C/C(=C/C=C1\CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C)CC3O
SMILES	CACTVS	3.341	CCC(O)(CC)CS[CH](C)C1=CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](OCCO)[CH](O)C3
SMILES	OpenEye OEToolkits	1.5.0	CCC(CC)(CSC(C)C1=CCC2C1(CCCC2=CC=C3CC(C(C(C3)O)OCCO)O)C)O
Canonical SMILES	CACTVS	3.341	CCC(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
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCC(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
InChI	InChI	1.03	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	InChI	1.03	DUIYWCMQVXJTIP-XXAWZNHHSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.