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Summary Geometry PCM/PTM Related PDB entries

A1ERB

Summary

Name:	~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-~{N}-[(3-phenylphenyl)methyl]ethanamide
Formula:	C19 H20 Cl N O3 S
Formal charge:	0
Formula weight:	377.885 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H20ClNO3S/c20-12-19(22)21(18-9-10-25(23,24)14-18)13-15-5-4-8-17(11-15)16-6-2-1-3-7-16/h1-8,11,18H,9-10,12-14H2/t18-/m1/s1
InChIKey	InChI	1.06	ILDPOZRYIMKOAE-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)N(Cc1cccc(c1)c2ccccc2)[C@@H]3CC[S](=O)(=O)C3
SMILES	CACTVS	3.385	ClCC(=O)N(Cc1cccc(c1)c2ccccc2)[CH]3CC[S](=O)(=O)C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cccc(c2)CN([C@@H]3CCS(=O)(=O)C3)C(=O)CCl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cccc(c2)CN(C3CCS(=O)(=O)C3)C(=O)CCl

254917

PDB entries from 2026-06-10

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