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Summary Geometry Related PDB entries

070

Summary

Name:	(1R,2S)-2-azanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)oxiran-2-yl]propan-1-ol
Formula:	C18 H21 N O2
Formal charge:	0
Formula weight:	283.365 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-4,5-anhydro-1,2,6-trideoxy-1,6-diphenyl-D-galactitol
OpenEye OEToolkits	1.7.2	(1R,2S)-2-azanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)oxiran-2-yl]propan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(C2OC2Cc1ccccc1)C(N)Cc3ccccc3
InChI	InChI	1.03	InChI=1S/C18H21NO2/c19-15(11-13-7-3-1-4-8-13)17(20)18-16(21-18)12-14-9-5-2-6-10-14/h1-10,15-18,20H,11-12,19H2/t15-,16+,17+,18-/m0/s1
InChIKey	InChI	1.03	CLMSVPLZZGIKTP-MLHJIOFPSA-N
SMILES_CANONICAL	CACTVS	3.370	N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]2O[C@@H]2Cc3ccccc3
SMILES	CACTVS	3.370	N[CH](Cc1ccccc1)[CH](O)[CH]2O[CH]2Cc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc(cc1)C[C@@H]2[C@H](O2)[C@@H]([C@H](Cc3ccccc3)N)O
SMILES	OpenEye OEToolkits	1.7.2	c1ccc(cc1)CC2C(O2)C(C(Cc3ccccc3)N)O

227344

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