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Summary Geometry Related PDB entries

A1B5V

Summary

Name:	(4S)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}azepane-4-carboxamide
Formula:	C16 H21 Br N2 O2 S
Formal charge:	0
Formula weight:	385.319 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(4S)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}azepane-4-carboxamide
OpenEye OEToolkits	3.1.0.0	(4~{S})-1-[2-(5-bromanyl-2-methylsulfanyl-phenyl)ethanoyl]azepane-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Cc1cc(Br)ccc1SC)N1CCCC(CC1)C(N)=O
InChI	InChI	1.06	InChI=1S/C16H21BrN2O2S/c1-22-14-5-4-13(17)9-12(14)10-15(20)19-7-2-3-11(6-8-19)16(18)21/h4-5,9,11H,2-3,6-8,10H2,1H3,(H2,18,21)/t11-/m0/s1
InChIKey	InChI	1.06	CVDDTGFVMVUXPC-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1ccc(Br)cc1CC(=O)N2CCC[C@@H](CC2)C(N)=O
SMILES	CACTVS	3.385	CSc1ccc(Br)cc1CC(=O)N2CCC[CH](CC2)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CSc1ccc(cc1CC(=O)N2CCC[C@@H](CC2)C(=O)N)Br
SMILES	OpenEye OEToolkits	3.1.0.0	CSc1ccc(cc1CC(=O)N2CCCC(CC2)C(=O)N)Br

248636

PDB entries from 2026-02-04

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