4WM

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

Created:	2015-06-12
Last modified:	2015-11-18

Find Related PDB Entry
1 entries where 4WM is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	3
Bond Count	53
Aromatic Bond Count	0

2D diagram of 4WM

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(4R)-4-{[(S)-tert-butoxy(hydroxy)methyl]amino}-5-[(1S)-cyclohex-2-en-1-ylselanyl]pentane-1,1-diol
Systematic Name (OpenEye OEToolkits)	(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
Molecular Weight	380.382
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	UREOHWFKMYYNAM-NFAWXSAZSA-N

Related Resource References

Resource Name	Reference
PubChem	137348294

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.