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Summary Geometry Related PDB entries

A1ADV

Summary

Name:	(S~1~S,3R)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride
Formula:	C23 H28 Cl F N4 O3 S
Formal charge:	0
Formula weight:	495.01 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(S~1~S,3R)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride
OpenEye OEToolkits	2.0.7	[2-chloranyl-4-[[[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]-fluoranyl-oxidanylidene-$l^{6}-sulfanylidene]amino]phenyl]-[(2~{S})-2-phenylmorpholin-4-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CC(OCC1)c1ccccc1)c1ccc(N=S(F)(=O)N2CCC(C2)N(C)C)cc1Cl
InChI	InChI	1.06	InChI=1S/C23H28ClFN4O3S/c1-27(2)19-10-11-29(15-19)33(25,31)26-18-8-9-20(21(24)14-18)23(30)28-12-13-32-22(16-28)17-6-4-3-5-7-17/h3-9,14,19,22H,10-13,15-16H2,1-2H3/t19-,22-,33-/m1/s1
InChIKey	InChI	1.06	BERGFUUTFFRLQM-DJAOPXNMSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)[C@@H]1CCN(C1)[S@](F)(=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4
SMILES	CACTVS	3.385	CN(C)[CH]1CCN(C1)[S](F)(=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[CH](C3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)[C@@H]1CCN(C1)[S@@](=Nc2ccc(c(c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)(=O)F
SMILES	OpenEye OEToolkits	2.0.7	CN(C)C1CCN(C1)S(=Nc2ccc(c(c2)Cl)C(=O)N3CCOC(C3)c4ccccc4)(=O)F

222415

数据于2024-07-10公开中

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