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Summary Geometry Related PDB entries

YPL

Summary

Name:	5-bromo-2-hydroxy-N-{[(3M)-3-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}benzamide
Formula:	C18 H16 Br N3 O2
Formal charge:	0
Formula weight:	386.243 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-bromo-2-hydroxy-N-{[(3M)-3-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}benzamide
OpenEye OEToolkits	2.0.7	5-bromanyl-~{N}-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxidanyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc(cn1)c1cc(CNC(=O)c2cc(Br)ccc2O)ccc1
InChI	InChI	1.06	InChI=1S/C18H16BrN3O2/c1-22-11-14(10-21-22)13-4-2-3-12(7-13)9-20-18(24)16-8-15(19)5-6-17(16)23/h2-8,10-11,23H,9H2,1H3,(H,20,24)
InChIKey	InChI	1.06	NPLRYEHCUMHYPR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2cccc(CNC(=O)c3cc(Br)ccc3O)c2
SMILES	CACTVS	3.385	Cn1cc(cn1)c2cccc(CNC(=O)c3cc(Br)ccc3O)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2cccc(c2)CNC(=O)c3cc(ccc3O)Br
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2cccc(c2)CNC(=O)c3cc(ccc3O)Br

225946

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