Aeruginosin 98-B

CAT: 0931-T72736-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-T72736-01Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

167228-01-5

Target

Others, Protease-activated Receptor, Thrombin

Related Pathways

Others, Proteases/Proteasome, GPCR/G Protein

Bioactivity

Aeruginosin 98-B, a protease inhibitor, effectively inhibits trypsin, plasmin, and thrombin with IC50 values of 0.6, 7.0, and 10.0 μg/mL, respectively.

Smiles

C([C@H](NC([C@@H](CC1=CC=C(O)C=C1)O)=O)[C@H](CC)C)(=O)N2[C@@]3([C@](C[C@H]2C(NCCCCNC(=N)N)=O)(CC[C@@H](OS(=O)(=O)O)C3)[H])[H]

Molecular Formula

C29H46N6O9S

Molecular Weight

654.78

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

CID 21674229

CAS Number	167228-01-5
PubChem CID	21674229
IUPAC Name	[(2S,3aS,6R,7aS)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[(2R,3S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate
Molecular Formula	C29H46N6O9S
Molecular Weight	654.8
XLogP	0.6
Topological Polar Surface Area	255
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	15
Heavy Atom Count	45
Formal Charge	0
Complexity	1140

SMILES

CC[C@H](C)[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCN=C(N)N)OS(=O)(=O)O)NC(=O)[C@@H](CC3=CC=C(C=C3)O)O

InChI

InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/t17-,19-,21+,22-,23-,24+,25+/m0/s1

InChIKey

WZVRXEOKWMIDDV-UZSJUIANSA-N

Chemical Structure

2D Structure

CAS: 167228-01-5

CID: 21674229

Formula: C29H46N6O9S

MW: 654.8

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	654.8
XLogP3	0.6
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	15
Exact Mass	654.30469824
Monoisotopic Mass	654.30469824
Topological Polar Surface Area	255 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1140
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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MBS5815033	Aeruginosin 98-B
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TBZ1083	Aeruginosin 298-A
A12200-01	B-Alanine 98%
A28020-01	B-Aminopropionitrile 98%
MBS6028975-01	b-Alanine, 98+%
sc-214636	Butvar® B-98
GWB-FCE0C7	Factor B 98%

Aeruginosin 98-B

Chemical Information

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