Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A1H72 : Summary

Code

A1H72

One-letter code

X

Molecule name

1,4b,25-trihydroxyvitamin D3

Systematic names

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

Formula

C27 H44 O4

Formal charge

0

Molecular weight

432.636 Da

SMILES

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

IUPAC InChI

InChI=1S/C27H44O4/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-18(2)23(28)16-24(29)25(20)30/h10-11,17,21-25,28-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11+/t17-,21-,22+,23+,24+,25-,27-/m1/s1

IUPAC InChI key

PYBFQKUAPVFDQB-ABENJQMPSA-N
A1H72

wwPDB Information

Atom count

75 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

Yes

Standard parent

A1H72

Defined at

2024-04-10

Last modified at

2024-06-14

Status

Released

Obsoleted

Not Assigned