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Summary Geometry Related PDB entries

ZW4

Summary

Name:	(S~1~S)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-[(dimethylamino)methyl]azetidine-1-sulfonimidoyl fluoride
Formula:	C23 H27 Cl2 F N4 O3 S
Formal charge:	0
Formula weight:	529.455 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(S~1~S)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-[(dimethylamino)methyl]azetidine-1-sulfonimidoyl fluoride
OpenEye OEToolkits	2.0.7	[2,6-bis(chloranyl)-4-[[[3-[(dimethylamino)methyl]azetidin-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)c1c(Cl)cc(N=S(F)(=O)N2CC(CN(C)C)C2)cc1Cl
InChI	InChI	1.06	InChI=1S/C23H27Cl2FN4O3S/c1-28(2)12-16-13-30(14-16)34(26,32)27-18-10-19(24)22(20(25)11-18)23(31)29-8-9-33-21(15-29)17-6-4-3-5-7-17/h3-7,10-11,16,21H,8-9,12-15H2,1-2H3/t21-,34-/m1/s1
InChIKey	InChI	1.06	CSVDOHTVDZZGEP-JTMIDMFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CC1CN(C1)[S@](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4
SMILES	CACTVS	3.385	CN(C)CC1CN(C1)[S](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3CCO[CH](C3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)CC1CN(C1)[S@@](=Nc2cc(c(c(c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)Cl)(=O)F
SMILES	OpenEye OEToolkits	2.0.7	CN(C)CC1CN(C1)S(=Nc2cc(c(c(c2)Cl)C(=O)N3CCOC(C3)c4ccccc4)Cl)(=O)F

223532

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