Dataset

Atazanavir; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+Na]+

This MassBank record with Accession MSBNK-Athens_Univ-AU214832 contains the MS2 mass spectrum of Atazanavir with the InChIkey AXRYRYVKAWYZBR-GASGPIRDSA-N.

Chemical Information

InChI	InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
SMILES	CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI Key	AXRYRYVKAWYZBR-GASGPIRDSA-N
Molecular Formula	C38H52N6O7
Exact Mass	704.390 g/mol

Data and Resources

AtazanavirHTML

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Related Molecule ⌄

methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU214832
Version
Author
Maintainer
Language
MetadataPublished	2016-02-28
Related Molecule	methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
DB01072	drugbank
CHEBI:37924	chebi
DR7	rcsb_pdb
CHEMBL1163	chembl
29368691	surechembl
41696	surechembl
148192	pubchem
QZU4H47A3S	fdasrs
PD009825	probes_and_drugs
LISTEP	CCDC
139134	brenda
DR7	pdbe
HMDB0015205	hmdb
DTXSID9048691	comptox
NCT00002240	clinicaltrials
NCT00004584	clinicaltrials
NCT00007202	clinicaltrials
NCT00013520	clinicaltrials
NCT00013897	clinicaltrials
NCT00028067	clinicaltrials
NCT00028301	clinicaltrials
NCT00035932	clinicaltrials
NCT00035932	clinicaltrials
NCT00042289	clinicaltrials
NCT00067782	clinicaltrials
NCT00074581	clinicaltrials
NCT00082394	clinicaltrials
NCT00084136	clinicaltrials
NCT00084253	clinicaltrials
NCT00118898	clinicaltrials
NCT00120393	clinicaltrials
NCT00122577	clinicaltrials
NCT00135356	clinicaltrials
NCT00135434	clinicaltrials
NCT00160329	clinicaltrials
NCT00162149	clinicaltrials
NCT00162149	clinicaltrials
NCT00207142	clinicaltrials
NCT00224445	clinicaltrials
NCT00225017	clinicaltrials
NCT00242216	clinicaltrials
NCT00260078	clinicaltrials
NCT00280969	clinicaltrials
NCT00307502	clinicaltrials
NCT00307502	clinicaltrials
NCT00312754	clinicaltrials
NCT00326716	clinicaltrials
NCT00335322	clinicaltrials
NCT00337467	clinicaltrials
NCT00355719	clinicaltrials
NCT00357240	clinicaltrials
NCT00357604	clinicaltrials
NCT00365339	clinicaltrials
NCT00365339	clinicaltrials
NCT00384904	clinicaltrials
NCT00384904	clinicaltrials
NCT00389207	clinicaltrials
NCT00389402	clinicaltrials
NCT00393328	clinicaltrials
NCT00411957	clinicaltrials
NCT00420355	clinicaltrials
NCT00426296	clinicaltrials
NCT00433056	clinicaltrials
NCT00440947	clinicaltrials
NCT00440947	clinicaltrials
NCT00447070	clinicaltrials
NCT00518297	clinicaltrials
NCT00518297	clinicaltrials
NCT00528060	clinicaltrials
NCT00532168	clinicaltrials
NCT00540137	clinicaltrials
NCT00544128	clinicaltrials
NCT00552240	clinicaltrials
NCT00624195	clinicaltrials
NCT00646776	clinicaltrials
NCT00696722	clinicaltrials
NCT00751153	clinicaltrials
NCT00757783	clinicaltrials
NCT00762892	clinicaltrials
NCT00768989	clinicaltrials
NCT00811954	clinicaltrials
NCT00833482	clinicaltrials
NCT00869960	clinicaltrials
NCT00874523	clinicaltrials
NCT00878306	clinicaltrials
NCT00883935	clinicaltrials
NCT00885482	clinicaltrials
NCT00896051	clinicaltrials
NCT00931801	clinicaltrials
NCT00940771	clinicaltrials
NCT00943540	clinicaltrials
NCT01003990	clinicaltrials
NCT01073761	clinicaltrials
NCT01099579	clinicaltrials
NCT01099579	clinicaltrials
NCT01102972	clinicaltrials
NCT01105611	clinicaltrials
NCT01194856	clinicaltrials
NCT01225705	clinicaltrials
NCT01232127	clinicaltrials
NCT01255371	clinicaltrials
NCT01274780	clinicaltrials
NCT01307488	clinicaltrials
NCT01332227	clinicaltrials
NCT01351740	clinicaltrials
NCT01351740	clinicaltrials
NCT01368783	clinicaltrials
NCT01368783	clinicaltrials
NCT01368783	clinicaltrials
NCT01384734	clinicaltrials
NCT01388543	clinicaltrials
NCT01404572	clinicaltrials
NCT01421355	clinicaltrials
NCT01445223	clinicaltrials
NCT01458769	clinicaltrials
NCT01511809	clinicaltrials
NCT01591850	clinicaltrials
NCT01592305	clinicaltrials
NCT01599364	clinicaltrials
NCT01602822	clinicaltrials
NCT01605084	clinicaltrials
NCT01620944	clinicaltrials
NCT01656109	clinicaltrials
NCT01691794	clinicaltrials
NCT01759875	clinicaltrials
NCT01759875	clinicaltrials
NCT01803074	clinicaltrials
NCT01818856	clinicaltrials
NCT01829802	clinicaltrials
NCT01837719	clinicaltrials
NCT01902186	clinicaltrials
NCT01902186	clinicaltrials
NCT01910402	clinicaltrials
NCT01928407	clinicaltrials
NCT02034838	clinicaltrials
NCT02116660	clinicaltrials
NCT02155101	clinicaltrials
NCT02253836	clinicaltrials
NCT02257008	clinicaltrials
NCT02284035	clinicaltrials
NCT02302547	clinicaltrials
NCT02307656	clinicaltrials
NCT02386098	clinicaltrials
NCT02473328	clinicaltrials
NCT02542852	clinicaltrials
NCT02565888	clinicaltrials
NCT02566707	clinicaltrials
NCT03019783	clinicaltrials
NCT03708861	clinicaltrials
NCT04022967	clinicaltrials
NCT04184869	clinicaltrials
NCT04263350	clinicaltrials
NCT04263350	clinicaltrials
NCT04452565	clinicaltrials
NCT04452565	clinicaltrials
NCT04459286	clinicaltrials
NCT04468087	clinicaltrials
NCT04518228	clinicaltrials
NCT04531072	clinicaltrials
NCT05236738	clinicaltrials
Molport-003-986-575	molport
254	drugcentral
13934	bindingdb
The data in this table is sourced from UniChem at EBI.