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Summary Geometry Related PDB entries

4SY

Summary

Name:	tert-butyl {(1S)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-oxoethyl}carbamate
Formula:	C17 H22 N4 O4
Formal charge:	0
Formula weight:	346.381 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	tert-butyl {(1S)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-oxoethyl}carbamate
OpenEye OEToolkits	1.9.2	tert-butyl N-[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(oxidanylamino)-2-oxidanylidene-ethyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(cc1)c2cnn(c2)C)C(NC(OC(C)(C)C)=O)C(=O)NO
InChI	InChI	1.03	InChI=1S/C17H22N4O4/c1-17(2,3)25-16(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-/m0/s1
InChIKey	InChI	1.03	SASAIIBKYJIJKV-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2ccc(cc2)[C@H](NC(=O)OC(C)(C)C)C(=O)NO
SMILES	CACTVS	3.385	Cn1cc(cn1)c2ccc(cc2)[CH](NC(=O)OC(C)(C)C)C(=O)NO
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2cnn(c2)C)C(=O)NO
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C)OC(=O)NC(c1ccc(cc1)c2cnn(c2)C)C(=O)NO

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