TUV

vamorolone

Created:	2020-04-01
Last modified:	2021-03-13

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1 entries where TUV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	6
Bond Count	57
Aromatic Bond Count	0

2D diagram of TUV

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Chemical Component Summary
Name	vamorolone
Synonyms	(8alpha,14beta,16alpha,17alpha)-17,21-dihydroxy-16-methylpregna-1,4,9(11)-triene-3,20-dione
Systematic Name (OpenEye OEToolkits)	(8~{S},10~{S},13~{S},14~{R},16~{R},17~{R})-10,13,16-trimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-7,8,12,14,15,16-hexahydro-6~{H}-cyclopenta[a]phenanthren-3-one
Formula	C₂₂ H₂₈ O₄
Molecular Weight	356.455
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C12(C)C=CC(=O)C=C1CCC4C2=CCC3(C)C(C(CO)=O)(C(CC34)C)O
SMILES	CACTVS	3.385	C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)C3=CC[C]2(C)[C]1(O)C(=O)CO
SMILES	OpenEye OEToolkits	2.0.7	CC1CC2C3CCC4=CC(=O)C=CC4(C3=CCC2(C1(C(=O)CO)O)C)C
Canonical SMILES	CACTVS	3.385	C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C@]1(C(=O)CO)O)C)C
InChI	InChI	1.03	InChI=1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3/t13-,16-,18-,20+,21+,22+/m1/s1
InChIKey	InChI	1.03	ZYTXTXAMMDTYDQ-YDOWFDMNSA-N

Related Resource References

Resource Name	Reference
PubChem	124489486

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.