Chemical Components in the PDB

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MHQ : Summary

Code

MHQ

One-letter code

X

Molecule name

desmosterol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

Formula

C27 H44 O

Formal charge

0

Molecular weight

384.638 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CCC=C(C)C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 2.0.7 CC(CCC=C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Canonical SMILES CACTVS 3.385 C[C@H](CCC=C(C)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 2.0.7 C[C@H](CCC=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/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

IUPAC InChI key

AVSXSVCZWQODGV-DPAQBDIFSA-N
MHQ

wwPDB Information

Atom count

72 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-15

Last modified at

2020-11-13

Status

Released

Obsoleted

Not Assigned