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Summary Geometry Related PDB entries

E9A

Summary

Name:	[(1~{R},2~{R},5~{S})-5-methyl-2-propan-2-yl-cyclohexyl] 2-[3-methyl-2-(phenoxymethyl)benzimidazol-1-yl]ethanoate
Formula:	C27 H35 N2 O3
Formal charge:	0
Formula weight:	435.578 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	[(1~{R},2~{R},5~{S})-5-methyl-2-propan-2-yl-cyclohexyl] 2-[3-methyl-2-(phenoxymethyl)benzimidazol-1-yl]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H35N2O3/c1-19(2)22-15-14-20(3)16-25(22)32-27(30)17-29-24-13-9-8-12-23(24)28(4)26(29)18-31-21-10-6-5-7-11-21/h5-13,19-20,22,25H,14-18H2,1-4H3/t20-,22+,25+/m0/s1
InChIKey	InChI	1.03	SKCMJZCLIVYPIK-NIRIFSCTSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CC[C@H](C(C)C)[C@@H](C1)OC(=O)C[n]2c(COc3ccccc3)n(C)c4ccccc24
SMILES	CACTVS	3.385	C[CH]1CC[CH](C(C)C)[CH](C1)OC(=O)C[n]2c(COc3ccccc3)n(C)c4ccccc24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C[N]2=C(N(c3c2cccc3)C)COc4ccccc4)C(C)C
SMILES	OpenEye OEToolkits	2.0.6	CC1CCC(C(C1)OC(=O)C[N]2=C(N(c3c2cccc3)C)COc4ccccc4)C(C)C

218853

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