Chemical Components in the PDB

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MCZ : Summary

Code

MCZ

One-letter code

X

Molecule name

(1S,3R,5Z,7E,14beta,17alpha,20S)-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol

Synonyms

Maxacalcitol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,3R,5Z,7E,14beta,17alpha,20S)-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol
OpenEye OEToolkits 1.7.2 (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-7a-methyl-1-[(1S)-1-(3-methyl-3-oxidanyl-butoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

Formula

C26 H42 O4

Formal charge

0

Molecular weight

418.609 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC3C(=C)\C(=C/C=C1\CCCC2(C)C(C(OCCC(O)(C)C)C)CCC12)CC(O)C3
SMILES CACTVS 3.370 C[CH](OCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
SMILES OpenEye OEToolkits 1.7.2 CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCCC(C)(C)O
Canonical SMILES CACTVS 3.370 C[C@H](OCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
Canonical SMILES OpenEye OEToolkits 1.7.2 C[C@@H]([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)OCCC(C)(C)O

IUPAC InChI

InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1

IUPAC InChI key

DTXXSJZBSTYZKE-ZDQKKZTESA-N
MCZ

wwPDB Information

Atom count

72 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-28

Last modified at

2011-08-05

Status

Released

Obsoleted

Not Assigned