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Summary Geometry Related PDB entries

X4T

Summary

Name:	N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-phenylglycinamide
Formula:	C16 H16 Br N3 O3
Formal charge:	0
Formula weight:	378.221 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-phenylglycinamide
OpenEye OEToolkits	2.0.7	(2~{R})-2-(4-bromophenyl)-~{N}-oxidanyl-2-(2-phenylazanylethanoylamino)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ccc(cc1)C(NC(=O)CNc1ccccc1)C(=O)NO
InChI	InChI	1.06	InChI=1S/C16H16BrN3O3/c17-12-8-6-11(7-9-12)15(16(22)20-23)19-14(21)10-18-13-4-2-1-3-5-13/h1-9,15,18,23H,10H2,(H,19,21)(H,20,22)/t15-/m1/s1
InChIKey	InChI	1.06	OWOBNWFQHMQCNQ-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	ONC(=O)[C@H](NC(=O)CNc1ccccc1)c2ccc(Br)cc2
SMILES	CACTVS	3.385	ONC(=O)[CH](NC(=O)CNc1ccccc1)c2ccc(Br)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)NCC(=O)N[C@H](c2ccc(cc2)Br)C(=O)NO
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)NCC(=O)NC(c2ccc(cc2)Br)C(=O)NO

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