Chemical Components in the PDB

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2MV : Summary

Code

2MV

One-letter code

X

Molecule name

(1S,2S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydroxy-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-2-methyl-9,10-secoandrosta-5,7,10-triene-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,2S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydroxy-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-2-methyl-9,10-secoandrosta-5,7,10-triene-1,3-diol
OpenEye OEToolkits 1.5.0 (1R,2S,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S,4S)-4-(2-hydroxy-2-methyl-propyl)-2-methyl-oxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidene-cyclohexane-1,3-diol

Formula

C29 H46 O4

Formal charge

0

Molecular weight

458.673 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC(CC1CC(OC1)(C)C4CCC3\C(=C\C=C2/C(=C)C(O)C(C)C(O)C2)CCCC34C)(C)C
SMILES CACTVS 3.341 C[CH]1[CH](O)CC(=CC=C2CCC[C]3(C)[CH]2CC[CH]3[C]4(C)C[CH](CO4)CC(C)(C)O)C(=C)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 CC1C(CC(=CC=C2CCCC3(C2CCC3C4(CC(CO4)CC(C)(C)O)C)C)C(=C)C1O)O
Canonical SMILES CACTVS 3.341 C[C@H]1[C@H](O)CC(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@]4(C)C[C@@H](CO4)CC(C)(C)O)\C(=C)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@]4(C[C@@H](CO4)CC(C)(C)O)C)C)/C(=C)[C@H]1O)O

IUPAC InChI

InChI=1S/C29H46O4/c1-18-22(14-24(30)19(2)26(18)31)10-9-21-8-7-13-28(5)23(21)11-12-25(28)29(6)16-20(17-33-29)15-27(3,4)32/h9-10,19-20,23-26,30-32H,1,7-8,11-17H2,2-6H3/b21-9+,22-10-/t19-,20-,23-,24+,25-,26+,28-,29-/m0/s1

IUPAC InChI key

CDTXSCLKUNDXBZ-SIYPKADPSA-N
2MV

wwPDB Information

Atom count

79 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned