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- ChemComp-U5W: 1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3 -

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Basic information

EntryDatabase: PDB chemical components / ID: U5W
NameName: 1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3
Synonyms: (1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[1-(4-methyl-4-oxidanyl-pentyl)cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

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Chemical information

Composition
Formula: C28H42O3 / Number of atoms: 73 / Formula weight: 426.631 / Formal charge: 0
Others

7bns

VD3

Type: non-polymer / PDB classification: HETAIN / Three letter code: U5W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BNS / Parent comp.: VD3
History
Create componentJan 22, 2021
Modify aromatic flagAug 12, 2021
Initial releaseMar 2, 2022
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)(O)CCCC1(CC1)C2=CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C
OpenEye OEToolkits 2.0.7CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CC=C2C4(CC4)CCCC(C)(C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)CCCC1(CC1)C2=CC[C@H]3C(\CCC[C@]23C)=C\C=C/4C[C@@H](O)C[C@H](O)C/4=C
OpenEye OEToolkits 2.0.7C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC=C2C4(CC4)CCCC(C)(C)O

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InChI

InChI 1.03InChI=1S/C28H42O3/c1-19-21(17-22(29)18-24(19)30)9-8-20-7-5-13-27(4)23(20)10-11-25(27)28(15-16-28)14-6-12-26(2,3)31/h8-9,11,22-24,29-31H,1,5-7,10,12-18H2,2-4H3/b20-8+,21-9-/t22-,23+,24+,27+/m1/s1

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InChIKey

InChI 1.03WFPGMTGDYDCQLS-LMQQRSCXSA-N

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PDB entries

Showing all 2 items

PDB-7bns:
VDR complex with BXL-62

PDB-7bnu:
VDR complex with BXL-62

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