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Summary Geometry Related PDB entries

JUU

Summary

Name:	[(2~{R},3~{S})-3-azanyl-2-oxidanyl-4-phenyl-butyl]-(phenylmethyl)carbamic acid
Formula:	C18 H22 N2 O3
Formal charge:	0
Formula weight:	314.379 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[(2~{R},3~{S})-3-azanyl-2-oxidanyl-4-phenyl-butyl]-(phenylmethyl)carbamic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H22N2O3/c19-16(11-14-7-3-1-4-8-14)17(21)13-20(18(22)23)12-15-9-5-2-6-10-15/h1-10,16-17,21H,11-13,19H2,(H,22,23)/t16-,17+/m0/s1
InChIKey	InChI	1.06	KDVNXIPFNGHIOW-DLBZAZTESA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc2ccccc2)C(O)=O
SMILES	CACTVS	3.385	N[CH](Cc1ccccc1)[CH](O)CN(Cc2ccccc2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C[C@@H]([C@@H](CN(Cc2ccccc2)C(=O)O)O)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC(C(CN(Cc2ccccc2)C(=O)O)O)N

227344

数据于2024-11-13公开中

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