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Summary Geometry Related PDB entries

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Summary

Name:	(2S)-N'-[(4-bromo-3,5-dimethoxyphenyl)methyl]-2-ethoxy-2-[4-(morpholin-4-yl)phenyl]acetohydrazide
Formula:	C23 H30 Br N3 O5
Formal charge:	0
Formula weight:	508.405 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-N'-[(4-bromo-3,5-dimethoxyphenyl)methyl]-2-ethoxy-2-[4-(morpholin-4-yl)phenyl]acetohydrazide
OpenEye OEToolkits	2.0.7	(2~{S})-~{N}'-[(4-bromanyl-3,5-dimethoxy-phenyl)methyl]-2-ethoxy-2-(4-morpholin-4-ylphenyl)ethanehydrazide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1cc(cc(OC)c1Br)CNNC(=O)C(OCC)c1ccc(cc1)N1CCOCC1
InChI	InChI	1.03	InChI=1S/C23H30BrN3O5/c1-4-32-22(17-5-7-18(8-6-17)27-9-11-31-12-10-27)23(28)26-25-15-16-13-19(29-2)21(24)20(14-16)30-3/h5-8,13-14,22,25H,4,9-12,15H2,1-3H3,(H,26,28)/t22-/m0/s1
InChIKey	InChI	1.03	JSEXKAZDFLBFCG-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	CCO[C@H](C(=O)NNCc1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)N3CCOCC3
SMILES	CACTVS	3.385	CCO[CH](C(=O)NNCc1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)N3CCOCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCO[C@@H](c1ccc(cc1)N2CCOCC2)C(=O)NNCc3cc(c(c(c3)OC)Br)OC
SMILES	OpenEye OEToolkits	2.0.7	CCOC(c1ccc(cc1)N2CCOCC2)C(=O)NNCc3cc(c(c(c3)OC)Br)OC

223532

건을2024-08-07부터공개중

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