Chemical Components in the PDB

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COV : Summary

Code

COV

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydroxy-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-9,10-secoandrosta-5,7,10-triene-1,3-diol
OpenEye OEToolkits 1.5.0 (1R,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]-4-methylidene-cyclohexane-1,3-diol

Formula

C28 H44 O4

Formal charge

0

Molecular weight

444.647 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC(CC1CC(OC1)(C)C4CCC3\C(=C\C=C2/C(=C)C(O)CC(O)C2)CCCC34C)(C)C
SMILES CACTVS 3.341 CC(C)(O)C[CH]1CO[C](C)(C1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C
SMILES OpenEye OEToolkits 1.5.0 CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C4(CC(CO4)CC(C)(C)O)C
Canonical SMILES CACTVS 3.341 CC(C)(O)C[C@@H]1CO[C@@](C)(C1)[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@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@@]4(C[C@@H](CO4)CC(C)(C)O)C

IUPAC InChI

InChI=1S/C28H44O4/c1-18-21(13-22(29)14-24(18)30)9-8-20-7-6-12-27(4)23(20)10-11-25(27)28(5)16-19(17-32-28)15-26(2,3)31/h8-9,19,22-25,29-31H,1,6-7,10-17H2,2-5H3/b20-8+,21-9-/t19-,22+,23-,24-,25-,27-,28-/m0/s1

IUPAC InChI key

QFEREDUWILIRPI-VCQGKADLSA-N
COV

wwPDB Information

Atom count

76 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-04-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned