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Summary Geometry Related PDB entries

M4L

Summary

Name:	(2S)-2-(3-bromophenyl)-2-hydroxy-N-(4-methoxypyridin-3-yl)acetamide
Formula:	C14 H13 Br N2 O3
Formal charge:	0
Formula weight:	337.169 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-(3-bromophenyl)-2-hydroxy-N-(4-methoxypyridin-3-yl)acetamide
OpenEye OEToolkits	2.0.7	(2~{S})-2-(3-bromophenyl)-~{N}-(4-methoxypyridin-3-yl)-2-oxidanyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cnccc1OC)C(O)c1cccc(Br)c1
InChI	InChI	1.06	InChI=1S/C14H13BrN2O3/c1-20-12-5-6-16-8-11(12)17-14(19)13(18)9-3-2-4-10(15)7-9/h2-8,13,18H,1H3,(H,17,19)/t13-/m0/s1
InChIKey	InChI	1.06	SXIRQVINYJTTGB-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccncc1NC(=O)[C@@H](O)c2cccc(Br)c2
SMILES	CACTVS	3.385	COc1ccncc1NC(=O)[CH](O)c2cccc(Br)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccncc1NC(=O)[C@H](c2cccc(c2)Br)O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccncc1NC(=O)C(c2cccc(c2)Br)O

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