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Summary Geometry Related PDB entries

S6O

Summary

Name:	~{N}-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)-methyl-amino]ethyl]-2-(4-chloranylphenoxy)-~{N},2-dimethyl-propanamide
Formula:	C23 H27 Cl N4 O2 S
Formal charge:	0
Formula weight:	459.004 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	3.1.0.0	~{N}-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)-methyl-amino]ethyl]-2-(4-chloranylphenoxy)-~{N},2-dimethyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H27ClN4O2S/c1-23(2,30-16-10-8-15(24)9-11-16)22(29)28(4)13-12-27(3)18-6-5-7-19-17(18)14-20(31-19)21(25)26/h5-11,14H,12-13H2,1-4H3,(H3,25,26)
InChIKey	InChI	1.06	WWBHPHFJJFVXBN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CCN(C)c1cccc2sc(cc12)C(N)=N)C(=O)C(C)(C)Oc3ccc(Cl)cc3
SMILES	CACTVS	3.385	CN(CCN(C)c1cccc2sc(cc12)C(N)=N)C(=O)C(C)(C)Oc3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[H]/N=C(/c1cc2c(cccc2s1)N(C)CCN(C)C(=O)C(C)(C)Oc3ccc(cc3)Cl)\N
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C(=O)N(C)CCN(C)c1cccc2c1cc(s2)C(=N)N)Oc3ccc(cc3)Cl

223532

PDB entries from 2024-08-07

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