Chemical Components in the PDB

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M9B : Summary

Code

M9B

One-letter code

X

Molecule name

1-alpha-hydroxy-vitamin D3

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-methylheptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

Formula

C27 H44 O2

Formal charge

0

Molecular weight

400.637 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
SMILES OpenEye OEToolkits 2.0.7 CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
Canonical SMILES CACTVS 3.385 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C

IUPAC InChI

InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1

IUPAC InChI key

OFHCOWSQAMBJIW-AVJTYSNKSA-N
M9B

wwPDB Information

Atom count

73 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-08

Last modified at

2020-10-09

Status

Released

Obsoleted

Not Assigned