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Summary Geometry Related PDB entries

S69

Summary

Name:	N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide
Formula:	C17 H18 N2 O4
Formal charge:	0
Formula weight:	314.336 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide
OpenEye OEToolkits	1.7.0	N-[(E)-(2,4-dihydroxy-6-methyl-phenyl)methylideneamino]-2-(3-methoxyphenyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N/N=C/c1c(cc(O)cc1O)C)Cc2cccc(OC)c2
SMILES_CANONICAL	CACTVS	3.370	COc1cccc(CC(=O)N/N=C/c2c(C)cc(O)cc2O)c1
SMILES	CACTVS	3.370	COc1cccc(CC(=O)NN=Cc2c(C)cc(O)cc2O)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1cc(cc(c1/C=N/NC(=O)Cc2cccc(c2)OC)O)O
SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(cc(c1C=NNC(=O)Cc2cccc(c2)OC)O)O
InChI	InChI	1.03	InChI=1S/C17H18N2O4/c1-11-6-13(20)9-16(21)15(11)10-18-19-17(22)8-12-4-3-5-14(7-12)23-2/h3-7,9-10,20-21H,8H2,1-2H3,(H,19,22)/b18-10+
InChIKey	InChI	1.03	BVOFXQXPHVPLFB-VCHYOVAHSA-N

222415

PDB entries from 2024-07-10

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