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Hirullin P18

CAT: 0804-HY-P4259Size: 1 EachDry Ice: NoHazardous: No
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Description
Hirullin P18 is a potent thrombin inhibitor. Hirullin P18 has an anticoagulant effect[1].
CAS Number
131147-81-4
UNSPSC
12352209
Target
Thrombin
Type
Peptides
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/hirullin-p18.html
Solubility
10 mM in DMSO
Smiles
NC(CC[C@@H](C(O)=O)NC([C@H](CCC(O)=O)NC([C@H]([C@@H](C)CC)NC([C@H](CC(O)=O)NC([C@H](CC(O)=O)NC([C@H](CC(C)C)NC([C@H](CO)NC([C@H](CC1=CC=CC=C1)NC([C@H](CCC(O)=O)NC([C@H](CCC(O)=O)NC([C@@H](NC([C@H](CC(O)=O)NC([C@@H](N)CO)=O)=O)CC2=CC=CC=C2)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O
Molecular Formula
C68H96N14O29
Molecular Weight
1573.57
References & Citations
[1]Electricwala A, et, al. The complete amino acid sequence of a hirudin variant from the leech Hirudinaria manillensis. J Protein Chem. 1993 Jun;12 (3) :365-70.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Hirullin
CAS Number131147-81-4
PubChem CID16179707
IUPAC Name(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
Molecular FormulaC68H96N14O29
Molecular Weight1573.6
XLogP-7.6
Topological Polar Surface Area720
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count30
Rotatable Bond Count53
Heavy Atom Count111
Formal Charge0
Complexity3290
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)N
InChI
InChI=1S/C68H96N14O29/c1-5-33(4)55(67(109)73-39(19-23-51(90)91)58(100)74-40(68(110)111)16-20-48(70)85)82-65(107)46(29-54(96)97)80-64(106)45(28-53(94)95)79-60(102)41(24-32(2)3)76-66(108)47(31-84)81-62(104)43(26-35-14-10-7-11-15-35)77-59(101)38(18-22-50(88)89)71-57(99)37(17-21-49(86)87)72-61(103)42(25-34-12-8-6-9-13-34)78-63(105)44(27-52(92)93)75-56(98)36(69)30-83/h6-15,32-33,36-47,55,83-84H,5,16-31,69H2,1-4H3,(H2,70,85)(H,71,99)(H,72,103)(H,73,109)(H,74,100)(H,75,98)(H,76,108)(H,77,101)(H,78,105)(H,79,102)(H,80,106)(H,81,104)(H,82,107)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,110,111)/t33-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,55-/m0/s1
InChIKey
WUDUBJRKXIMUCO-DUBUDNBPSA-N
Chemical Structure
2D Structure
2D structure of Hirullin
CAS: 131147-81-4
CID: 16179707
Formula: C68H96N14O29
MW: 1573.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1573.6
XLogP3-7.6
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count30
Rotatable Bond Count53
Exact Mass1572.64676308
Monoisotopic Mass1572.64676308
Topological Polar Surface Area720 Ų
Heavy Atom Count111
Formal Charge0
Complexity3290
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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