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Summary Geometry Related PDB entries

M5C

Summary

Name:	DIMETHYL(1S,2S,4S,5S)-4-(2-AMINOETHOXY)-5-HYDROXYCYCLOHEXANE-1,2-DICARBOXYLATE
Formula:	C12 H21 N O6
Formal charge:	0
Formula weight:	275.298 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	dimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-hydroxycyclohexane-1,2-dicarboxylate
OpenEye OEToolkits	1.6.1	dimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-hydroxy-cyclohexane-1,2-dicarboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC)C1CC(OCCN)C(O)CC1C(=O)OC
SMILES_CANONICAL	CACTVS	3.352	COC(=O)[C@H]1C[C@H](O)[C@H](C[C@@H]1C(=O)OC)OCCN
SMILES	CACTVS	3.352	COC(=O)[CH]1C[CH](O)[CH](C[CH]1C(=O)OC)OCCN
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	COC(=O)[C@H]1C[C@@H]([C@H](C[C@@H]1C(=O)OC)OCCN)O
SMILES	OpenEye OEToolkits	1.6.1	COC(=O)C1CC(C(CC1C(=O)OC)OCCN)O
InChI	InChI	1.03	InChI=1S/C12H21NO6/c1-17-11(15)7-5-9(14)10(19-4-3-13)6-8(7)12(16)18-2/h7-10,14H,3-6,13H2,1-2H3/t7-,8-,9-,10-/m0/s1
InChIKey	InChI	1.03	WYAPMBKZVWWHIJ-XKNYDFJKSA-N

222624

数据于2024-07-17公开中

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