Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

TUV

Summary
Name:vamorolone
Synonyms:(8alpha,14beta,16alpha,17alpha)-17,21-dihydroxy-16-methylpregna-1,4,9(11)-triene-3,20-dione
Formula:C22 H28 O4
Formal charge:0
Formula weight:356.455 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(8alpha,14beta,16alpha,17alpha)-17,21-dihydroxy-16-methylpregna-1,4,9(11)-triene-3,20-dione
OpenEye OEToolkits2.0.7(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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C12(C)C=CC(=O)C=C1CCC4C2=CCC3(C)C(C(CO)=O)(C(CC34)C)O
InChIInChI1.03InChI=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
InChIKeyInChI1.03ZYTXTXAMMDTYDQ-YDOWFDMNSA-N
SMILES_CANONICALCACTVS3.385C[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
SMILESCACTVS3.385C[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_CANONICALOpenEye OEToolkits2.0.7C[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
SMILESOpenEye OEToolkits2.0.7CC1CC2C3CCC4=CC(=O)C=CC4(C3=CCC2(C1(C(=O)CO)O)C)C

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon