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Summary Geometry Related PDB entries

4SB

Summary

Name:	(2R)-4-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylbutanehydrazide
Formula:	C17 H18 Br N3 O2
Formal charge:	0
Formula weight:	376.248 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-4-amino-N'-[(E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylbutanehydrazide
OpenEye OEToolkits	1.7.0	(2R)-4-azanyl-N-[(E)-(3-bromo-4-hydroxy-phenyl)methylideneamino]-2-phenyl-butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc2cc(/C=N/NC(=O)C(c1ccccc1)CCN)ccc2O
SMILES_CANONICAL	CACTVS	3.370	NCC[C@@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c2ccccc2
SMILES	CACTVS	3.370	NCC[CH](C(=O)NN=Cc1ccc(O)c(Br)c1)c2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc(cc1)[C@@H](CCN)C(=O)N/N=C/c2ccc(c(c2)Br)O
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)C(CCN)C(=O)NN=Cc2ccc(c(c2)Br)O
InChI	InChI	1.03	InChI=1S/C17H18BrN3O2/c18-15-10-12(6-7-16(15)22)11-20-21-17(23)14(8-9-19)13-4-2-1-3-5-13/h1-7,10-11,14,22H,8-9,19H2,(H,21,23)/b20-11+/t14-/m1/s1
InChIKey	InChI	1.03	KNVUNNKRDYNEOP-XLTHYULKSA-N

222415

PDB entries from 2024-07-10

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