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ritonavir

PropertiesImage
MNX_IDMNXM160865 Image of MNXM160865
referencechebi:45409
formulaC37H48N6O5S2
global charge0
mol weight720.962
InChIKeyNCDNCNXCDXHOMX-XGKFQTDJSA-N
InChIInChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
SMILESCC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)C(C)C)=CS1
MNX internals
InChI (mnx)InChI=1/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 Image of MNXM160865
SMILES (mnx)[CH3:1][CH:24]([CH3:2])[C@@H:33]([C:34](=[N:39][C@@H:28]([CH2:16][C:26]1=[CH:12][CH:8]=[CH:6][CH:9]=[CH:13]1)[CH2:18][C@@H:32]([C@H:31]([CH2:17][C:27]1=[CH:14][CH:10]=[CH:7][CH:11]=[CH:15]1)[N:41]=[C:37]([OH:47])[O:48][CH2:21][C:30]1=[CH:19][N:38]=[CH:23][S:50]1)[OH:44])[OH:45])[N:42]=[C:36]([N:43]([CH3:5])[CH2:20][C:29]1=[CH:22][S:49][C:35]([CH:25]([CH3:3])[CH3:4])=[N:40]1)[OH:46]
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
IdentifierDescription

CHEBI:45409
chebi:45409
NCDNCNXCDXHOMX-XGKFQTDJSA-N 		ritonavir
N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-N(2)-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide

CHEBI:94317
chebi:94317
NCDNCNXCDXHOMX-UHFFFAOYSA-N 		N-[3-hydroxy-5-[[3-methyl-2-[[[methyl-[(2-propan-2-yl-4-thiazolyl)methyl]amino]-oxomethyl]amino]-1-oxobutyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid 5-thiazolylmethyl ester

kegg.compound:C07240
keggC:C07240
NCDNCNXCDXHOMX-XGKFQTDJSA-N 		Ritonavir

kegg.drug:D00427
keggD:D00427
NCDNCNXCDXHOMX-XGKFQTDJSA-N 		Ritonavir (JAN/USP/INN)
ABBR RTV, r
Norvir (TN)
hmdb:HMDB0014646
NCDNCNXCDXHOMX-XGKFQTDJSA-N 		Ritonavir
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate
538, ABT
ABT 538
ABT-538
Abbott 84538
Norvir
ritonavir

seed.compound:cpd04468
seedM:cpd04468
NCDNCNXCDXHOMX-XGKFQTDJSA-N 		Ritonavir
ritonavir

metacyc.compound:CPD-20506
metacycM:CPD-20506
NCDNCNXCDXHOMX-XGKFQTDJSA-N 		ritonavir

hmdb:HMDB14646
chebi:8873
keggC:M_C07240
keggD:M_D00427
seedM:M_cpd04468 		secondary/obsolete/fantasy identifier