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Summary Geometry Related PDB entries

42F

Summary

Name:	methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Formula:	C16 H20 I N O2
Formal charge:	0
Formula weight:	385.24 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
OpenEye OEToolkits	1.9.2	methyl (1S,3S,4S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Ic1ccc(cc1)C3CC2N(C)C(CC2)C3C(=O)OC
InChI	InChI	1.03	InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
InChIKey	InChI	1.03	SIIICDNNMDMWCI-YJNKXOJESA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c3ccc(I)cc3)N2C
SMILES	CACTVS	3.385	COC(=O)[CH]1[CH]2CC[CH](C[CH]1c3ccc(I)cc3)N2C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c3ccc(cc3)I)C(=O)OC
SMILES	OpenEye OEToolkits	1.9.2	CN1C2CCC1C(C(C2)c3ccc(cc3)I)C(=O)OC

227344

数据于2024-11-13公开中

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