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Summary Geometry Related PDB entries

4WM

Summary

Name:	(4R)-4-{[(S)-tert-butoxy(hydroxy)methyl]amino}-5-[(1S)-cyclohex-2-en-1-ylselanyl]pentane-1,1-diol
Formula:	C16 H31 N O4 Se
Formal charge:	0
Formula weight:	380.382 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

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
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
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)O[C@H](O)N[C@H](CCC(O)O)C[Se][C@H]1CCCC=C1
SMILES	CACTVS	3.385	CC(C)(C)O[CH](O)N[CH](CCC(O)O)C[Se][CH]1CCCC=C1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)(C)O[C@@H](N[C@H](CCC(O)O)C[Se][C@H]1CCCC=C1)O
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C)OC(NC(CCC(O)O)C[Se]C1CCCC=C1)O

222415

PDB entries from 2024-07-10

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