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Summary Geometry Related PDB entries

JMR

Summary

Name:	1-(2-bromo-4-chlorophenyl)-N-{(3S)-1-[(E)-iminomethyl]pyrrolidin-3-yl}methanesulfonamide
Formula:	C12 H15 Br Cl N3 O2 S
Formal charge:	0
Formula weight:	380.688 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(2-bromo-4-chlorophenyl)-N-{(3S)-1-[(Z)-iminomethyl]pyrrolidin-3-yl}methanesulfonamide
OpenEye OEToolkits	2.0.7	1-(2-bromanyl-4-chloranyl-phenyl)-~{N}-[(3~{S})-1-(iminomethyl)pyrrolidin-3-yl]methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N=CN1CCC(NS(=O)(=O)Cc2ccc(Cl)cc2Br)C1
InChI	InChI	1.06	InChI=1S/C12H15BrClN3O2S/c13-12-5-10(14)2-1-9(12)7-20(18,19)16-11-3-4-17(6-11)8-15/h1-2,5,8,11,15-16H,3-4,6-7H2/b15-8-/t11-/m0/s1
InChIKey	InChI	1.06	JCYNDVNUPRPXTG-LWHXSLQUSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(C[S](=O)(=O)N[C@H]2CCN(C2)C=N)c(Br)c1
SMILES	CACTVS	3.385	Clc1ccc(C[S](=O)(=O)N[CH]2CCN(C2)C=N)c(Br)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C\N1CC[C@@H](C1)NS(=O)(=O)Cc2ccc(cc2Br)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Cl)Br)CS(=O)(=O)NC2CCN(C2)C=N

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