Chemical Components in the PDB

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4WM : Summary

Code

4WM

One-letter code

X

Molecule name

(4R)-4-{[(S)-tert-butoxy(hydroxy)methyl]amino}-5-[(1S)-cyclohex-2-en-1-ylselanyl]pentane-1,1-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-4-{[(S)-tert-butoxy(hydroxy)methyl]amino}-5-[(1S)-cyclohex-2-en-1-ylselanyl]pentane-1,1-diol
OpenEye OEToolkits 1.9.2 (4R)-5-[(1S)-cyclohex-2-en-1-yl]selanyl-4-[[(S)-(2-methylpropan-2-yl)oxy-oxidanyl-methyl]amino]pentane-1,1-diol

Formula

C16 H31 N O4 Se

Formal charge

0

Molecular weight

380.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(O)OC(C)(C)C)C(CCC(O)O)C[Se]C1C=CCCC1
SMILES CACTVS 3.385 CC(C)(C)O[CH](O)N[CH](CCC(O)O)C[Se][CH]1CCCC=C1
SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)OC(NC(CCC(O)O)C[Se]C1CCCC=C1)O
Canonical SMILES CACTVS 3.385 CC(C)(C)O[C@H](O)N[C@H](CCC(O)O)C[Se][C@H]1CCCC=C1
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)O[C@@H](N[C@H](CCC(O)O)C[Se][C@H]1CCCC=C1)O

IUPAC InChI

InChI=1S/C16H31NO4Se/c1-16(2,3)21-15(20)17-12(9-10-14(18)19)11-22-13-7-5-4-6-8-13/h5,7,12-15,17-20H,4,6,8-11H2,1-3H3/t12-,13-,15+/m1/s1

IUPAC InChI key

UREOHWFKMYYNAM-NFAWXSAZSA-N
4WM

wwPDB Information

Atom count

53 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-12

Last modified at

2015-11-13

Status

Released

Obsoleted

Not Assigned