Chemical Components in the PDB

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94R : Summary

Code

94R

One-letter code

X

Molecule name

(3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol

Synonyms

24-methylenecholesterol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol
OpenEye OEToolkits 2.0.6 (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-6-methyl-5-methylidene-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

Formula

C28 H46 O

Formal charge

0

Molecular weight

398.664 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C2(C(CC(O)C1)=CCC4C2CCC3(C)C(CCC34)C(CC/C(C(C)C)=C)C)C
SMILES CACTVS 3.385 CC(C)C(=C)CC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 2.0.6 CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Canonical SMILES CACTVS 3.385 CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

IUPAC InChI

InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

IUPAC InChI key

INDVLXYUCBVVKW-PXBBAZSNSA-N
94R

wwPDB Information

Atom count

75 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-18

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned