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Summary Geometry PCM/PTM Related PDB entries

A1ERC

Summary

Name:	~{N}-(1-benzothiophen-2-ylmethyl)-~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-ethanamide
Formula:	C15 H16 Cl N O3 S2
Formal charge:	0
Formula weight:	357.875 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-(1-benzothiophen-2-ylmethyl)-~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H16ClNO3S2/c16-8-15(18)17(12-5-6-22(19,20)10-12)9-13-7-11-3-1-2-4-14(11)21-13/h1-4,7,12H,5-6,8-10H2/t12-/m1/s1
InChIKey	InChI	1.06	SOMQMQPJGLOCGK-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)N(Cc1sc2ccccc2c1)[C@@H]3CC[S](=O)(=O)C3
SMILES	CACTVS	3.385	ClCC(=O)N(Cc1sc2ccccc2c1)[CH]3CC[S](=O)(=O)C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cc(s2)CN([C@@H]3CCS(=O)(=O)C3)C(=O)CCl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cc(s2)CN(C3CCS(=O)(=O)C3)C(=O)CCl

254917

PDB entries from 2026-06-10

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