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MC9 : Summary

Code

MC9

One-letter code

X

Molecule name

CALCIPOTRIOL

Synonyms

(1S,5Z,7Z,17ALPHA,22E)-24-CYCLOPROPYL-9,10-SECOCHOLA-5,7,10,22-TETRAENE-1,3,24-TRIOL
1-ALPHA,24S-(OH)2-22-ENE-26,27-DEHYDROVITAMIN D3

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,3R,5Z,7E,14beta,17alpha,22E,24S)-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol
OpenEye OEToolkits 1.5.0 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxy-pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

Formula

C27 H40 O3

Formal charge

0

Molecular weight

412.605 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC4C(=C)/C(=C\C=C2/CCCC3(C)C(C(/C=C/C(O)C1CC1)C)CCC23)CC(O)C4
SMILES CACTVS 3.341 C[CH](C=C[CH](O)C1CC1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C
SMILES OpenEye OEToolkits 1.5.0 CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
Canonical SMILES CACTVS 3.341 C[C@H](\C=C\[C@@H](O)C1CC1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](\C=C\[C@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C

IUPAC InChI

InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1

IUPAC InChI key

LWQQLNNNIPYSNX-UROSTWAQSA-N
MC9

wwPDB Information

Atom count

70 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-01-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned