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Summary Geometry Related PDB entries

GCE

Summary

Name:	(2~{S})-2-(3-azanylpropyl)-5-[2,5-bis(fluoranyl)phenyl]-~{N}-methoxy-~{N}-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
Formula:	C20 H22 F2 N4 O2 S
Formal charge:	0
Formula weight:	420.476 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(2~{S})-2-(3-azanylpropyl)-5-[2,5-bis(fluoranyl)phenyl]-~{N}-methoxy-~{N}-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1
InChIKey	InChI	1.03	LLXISKGBWFTGEI-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	CON(C)C(=O)N1N=C(S[C@@]1(CCCN)c2ccccc2)c3cc(F)ccc3F
SMILES	CACTVS	3.385	CON(C)C(=O)N1N=C(S[C]1(CCCN)c2ccccc2)c3cc(F)ccc3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN(C(=O)N1[C@](SC(=N1)c2cc(ccc2F)F)(CCCN)c3ccccc3)OC
SMILES	OpenEye OEToolkits	2.0.6	CN(C(=O)N1C(SC(=N1)c2cc(ccc2F)F)(CCCN)c3ccccc3)OC

226262

数据于2024-10-16公开中

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