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Summary Geometry Related PDB entries

4U5

Summary

Name:	N-{(1R)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-oxoethyl}-2,2-dimethylpropanamide
Formula:	C17 H22 N4 O3
Formal charge:	0
Formula weight:	330.382 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{(1R)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-oxoethyl}-2,2-dimethylpropanamide
OpenEye OEToolkits	1.9.2	2,2-dimethyl-N-[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(oxidanylamino)-2-oxidanylidene-ethyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)C(NC(C(=O)NO)c1ccc(cc1)c2cnn(c2)C)=O
InChI	InChI	1.03	InChI=1S/C17H22N4O3/c1-17(2,3)16(23)19-14(15(22)20-24)12-7-5-11(6-8-12)13-9-18-21(4)10-13/h5-10,14,24H,1-4H3,(H,19,23)(H,20,22)/t14-/m1/s1
InChIKey	InChI	1.03	XIZQLYZWBXQWFR-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2ccc(cc2)[C@@H](NC(=O)C(C)(C)C)C(=O)NO
SMILES	CACTVS	3.385	Cn1cc(cn1)c2ccc(cc2)[CH](NC(=O)C(C)(C)C)C(=O)NO
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2cnn(c2)C)C(=O)NO
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C)C(=O)NC(c1ccc(cc1)c2cnn(c2)C)C(=O)NO

222415

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