MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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atazanavir

	Properties	Image
MNX_ID	MNXM42915
reference	chebi:37924
formula	C₃₈H₅₂N₆O₇
global charge	0
mol weight	704.869
InChIKey	AXRYRYVKAWYZBR-GASGPIRDSA-N
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	COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C2=NC=CC=C2)C=C1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C

MNX internals

InChI (mnx)	InChI=1/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 (mnx)	[CH3:1][C:37]([CH3:2])([CH3:3])[C@@H:31]([C:33](=[N:40][C@@H:29]([CH2:22][C:25]1=[CH:14][CH:10]=[CH:9][CH:11]=[CH:15]1)[C@H:30]([CH2:24][N:44]([CH2:23][C:26]1=[CH:18][CH:20]=[C:27]([C:28]2=[CH:16][CH:12]=[CH:13][CH:21]=[N:39]2)[CH:19]=[CH:17]1)[N:43]=[C:34]([C@H:32]([C:38]([CH3:4])([CH3:5])[CH3:6])[N:42]=[C:36]([OH:49])[O:51][CH3:8])[OH:47])[OH:45])[OH:46])[N:41]=[C:35]([OH:48])[O:50][CH3:7]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:37924 chebi:37924 AXRYRYVKAWYZBR-GASGPIRDSA-N	atazanavir ATZ atazanavirum dimethyl (3S,8S,9S,12S)-9-benzyl-3,12-di-tert-butyl-8-hydroxy-4,11-dioxo-6-[4-(2-pyridyl)benzyl]-2,5,6,10,13-pentaazatetradecanedioate
CHEBI:42089 chebi:42089	(3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5,6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER
kegg.drug:D07471 keggD:D07471 AXRYRYVKAWYZBR-GASGPIRDSA-N	Atazanavir (INN) Reyataz (TN)
hmdb:HMDB0015205 AXRYRYVKAWYZBR-GASGPIRDSA-N	Atazanavir 3,12-Bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-2,5,6,10,13-pentaazatetradecanedioic acid dimethyl ester ATV ATZ Atazanavir sulfate Atazanavir sulphate Atazanavirum BMS-232632 Latazanavir Reyataz Sulfate, atazanavir Zrivada atazanavir methyl N-[(1S)-1-{[(2S,3S)-3-hydroxy-4-[(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethyl-N'-{[4-(pyridin-2-yl)phenyl]methyl}butanehydrazido]-1-phenylbutan-2-yl]carbamoyl}-2,2-dimethylpropyl]carbamate
hmdb:HMDB15205 keggD:M_D07471	secondary/obsolete/fantasy identifier