Chemical Components in the PDB

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JY : Summary

Code

JY

One-letter code

X

Molecule name

3-(2-{4-[2-(5-HYDROXY-2-METHYLENE-CYCLOHEXYLIDENE)-ETHYLIDENE]-7A-METHYL-OCTAHYDRO-INDEN-1-YL}-PROPYL)-PHENOL

Synonyms

22-(M-HYDROXYPHENYL)-23,24,25,26,27-PENTANOR VITAMIN D3

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propyl}phenol (non-preferred name)
OpenEye OEToolkits 1.5.0 3-[(2R)-2-[(1R,3aS,4E,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]phenol

Formula

C28 H38 O2

Formal charge

0

Molecular weight

406.6 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC4CC(=C/C=C2\CCCC3(C)C(C(C)Cc1cccc(O)c1)CCC23)/C(=C)CC4
SMILES CACTVS 3.341 C[CH](Cc1cccc(O)c1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)CCC4=C
SMILES OpenEye OEToolkits 1.5.0 CC(Cc1cccc(c1)O)C2CCC3C2(CCCC3=CC=C4CC(CCC4=C)O)C
Canonical SMILES CACTVS 3.341 C[C@H](Cc1cccc(O)c1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)CCC4=C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](Cc1cccc(c1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](CCC4=C)O)C

IUPAC InChI

InChI=1S/C28H38O2/c1-19-9-12-25(30)18-23(19)11-10-22-7-5-15-28(3)26(13-14-27(22)28)20(2)16-21-6-4-8-24(29)17-21/h4,6,8,10-11,17,20,25-27,29-30H,1,5,7,9,12-16,18H2,2-3H3/b22-10+,23-11-/t20-,25+,26-,27+,28-/m1/s1

IUPAC InChI key

FUULLJKQLABNSA-YPMWTJJSSA-N
JY

wwPDB Information

Atom count

68 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-06-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned