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Summary Geometry Related PDB entries

A1H1J

Summary

Name:	(phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate
Formula:	C26 H26 Cl F N4 O3
Formal charge:	0
Formula weight:	496.961 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H26ClFN4O3/c1-31(32(18-29)16-21-13-8-14-22(27)24(21)28)25(33)23(15-19-9-4-2-5-10-19)30-26(34)35-17-20-11-6-3-7-12-20/h2-14,18,23,29H,15-17H2,1H3,(H,30,34)/b29-18-/t23-/m0/s1
InChIKey	InChI	1.06	BOZJGVNWUGIXOM-FVEJEDPZSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(N(Cc1cccc(Cl)c1F)C=N)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
SMILES	CACTVS	3.385	CN(N(Cc1cccc(Cl)c1F)C=N)C(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C\N(Cc1cccc(c1F)Cl)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	CN(C(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2)N(Cc3cccc(c3F)Cl)C=N

227111

数据于2024-11-06公开中

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