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

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azlocillin

	Properties	Image
MNX_ID	MNXM152501
reference	chebi:2956
formula	C₂₀H₂₃N₅O₆S
global charge	0
mol weight	461.5
InChIKey	JTWOMNBEOCYFNV-NFFDBFGFSA-N
InChI	InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1
SMILES	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O

MNX internals

InChI (mnx)	InChI=1/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1
SMILES (mnx)	[CH3:1][C:20]1([CH3:2])[C@H:13]([C:17](=[O:28])[OH:29])[N:25]2[C:15](=[O:27])[C@@H:12]([N:22]=[C:14]([C@@H:11]([C:10]3=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]3)[N:23]=[C:19]([N:24]3[CH2:9][CH2:8][N:21]=[C:18]3[OH:30])[OH:31])[OH:26])[C@H:16]2[S:32]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:2956 chebi:2956 JTWOMNBEOCYFNV-NFFDBFGFSA-N	azlocillin (2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylic acid azlocilina azlocilline azlocillinum
sabiork.compound:8963 sabiorkM:8963 kegg.compound:C06839 keggC:C06839 JTWOMNBEOCYFNV-NFFDBFGFSA-N	Azlocillin
kegg.drug:D02339 keggD:D02339 JTWOMNBEOCYFNV-NFFDBFGFSA-N	Azlocillin (USAN/INN)
hmdb:HMDB0015194 JTWOMNBEOCYFNV-NFFDBFGFSA-N	Azlocillin (2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Azlin Azlocilina Azlocillin bayer brand Azlocillin sodium Azlocillin sodium salt Azlocillin, sodium Azlocilline Azlocillinum Bay e 6905 Bay-e 6905 Baye 6905 Bayer brand OF azlocillin Securopen Sodium azlocillin Sodium, azlocillin azlocillin
seed.compound:cpd04200 seedM:cpd04200 JTWOMNBEOCYFNV-NFFDBFGFSA-M	Azlocillin azlocillin
metacyc.compound:CPD-21145 metacycM:CPD-21145 JTWOMNBEOCYFNV-NFFDBFGFSA-M	azlocillin
CHEBI:51863 chebi:51863 JTWOMNBEOCYFNV-NFFDBFGFSA-M	azlocillin(1-) (2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylate
hmdb:HMDB15194 chebi:63225 keggC:M_C06839 keggD:M_D02339 seedM:M_cpd04200	secondary/obsolete/fantasy identifier