Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43308
Common Name:	Atazanavir
Systematic Name:	methyl N-[(1S)-1-{N'-[(2S,3S)-2-hydroxy-3-[(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanamido]-4-phenylbutyl]-N'-{[4-(pyridin-2-yl)phenyl]methyl}hydrazinecarbonyl}-2,2-dimethylpropyl]carbamate
RefMet Name:	Atazanavir
Synonyms:	[PubChem Synonyms]
Exact Mass:	704.3897 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C38H52N6O7
InChIKey:	AXRYRYVKAWYZBR-GASGPIRDSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Valine and derivatives [C0004310]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)c1ccccn1)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	148192
CHEBI ID:	37924
HMDB ID:	HMDB0015205
Chemspider ID:	130642
EPA CompTox DB:	DTXCID90210313
Plant Metabolite Hub(Pmhub):	MS000001398

Calculated physicochemical properties (?):

Heavy Atoms:	51
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	20
van der Waals Molecular volume:	689.39 Å3 molecule-1
Toplogical Polar Sufrace Area:	171.22 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	9
logP:	5.64
Molar Refractivity:	196.41
Fraction sp3 Carbons:	0.45
sp3 Carbons:	17

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y