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Summary Geometry PCM/PTM Related PDB entries

A1MCK

Summary

Name:	1-[(2~{S},4~{S})-6-bromanyl-1-(2-chloranylethanoyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2~{H}-quinolin-4-yl]azepan-2-one
Synonyms:	1-[6-Bromo-1-(chloroacetyl)-2-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroquinolin-4-yl]azepan-2-one
Formula:	C26 H30 Br Cl N2 O5
Formal charge:	0
Formula weight:	565.884 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[(2~{S},4~{S})-6-bromanyl-1-(2-chloranylethanoyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2~{H}-quinolin-4-yl]azepan-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H30BrClN2O5/c1-33-22-11-16(12-23(34-2)26(22)35-3)20-14-21(29-10-6-4-5-7-24(29)31)18-13-17(27)8-9-19(18)30(20)25(32)15-28/h8-9,11-13,20-21H,4-7,10,14-15H2,1-3H3/t20-,21-/m0/s1
InChIKey	InChI	1.06	MUSBPWNSMLZDCI-SFTDATJTSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(OC)c1OC)[C@@H]2C[C@H](N3CCCCCC3=O)c4cc(Br)ccc4N2C(=O)CCl
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1OC)[CH]2C[CH](N3CCCCCC3=O)c4cc(Br)ccc4N2C(=O)CCl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc(cc(c1OC)OC)[C@@H]2C[C@@H](c3cc(ccc3N2C(=O)CCl)Br)N4CCCCCC4=O
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(cc(c1OC)OC)C2CC(c3cc(ccc3N2C(=O)CCl)Br)N4CCCCCC4=O

260626

PDB entries from 2026-10-07

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