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Oncocin

CAT: 0931-TP3888-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TP3888-02Size:50 mg
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CAS Number
1235497-90-1
Target
Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
Oncocin is an antibacterial peptide classified under proline-rich antimicrobial peptides (PrAMPs) . It is effective against Gram-negative bacteria, exhibiting a minimum inhibitory concentration (MIC) range of 0.125-8 μg/mL for 34 clinical isolates and strains of Enterobacteriaceae and non-fermentative bacteria. Oncocin interacts with the substrate-binding domain of the chaperone protein DnaK, with a dissociation constant in the micromolar range. This interaction results in protein misfolding and aggregation, ultimately causing bacterial cell death.
Smiles
C(=O)([C@H]1N(C([C@@H](NC(=O)[C@H]2N(C([C@@H](NC(=O)[C@H]3N(C([C@@H](NC([C@@H](NC(=O)[C@H]4N(C(=O)[C@H]5N(C([C@@H](NC([C@@H](NC([C@H](C(C)C)N)=O)CC(O)=O)=O)CCCCN)=O)CCC5)CCC4)CC6=CC=C(O)C=C6)=O)CC(C)C)=O)CCC3)CCCNC(=N)N)=O)CCC2)CCCNC(=N)N)=O)CCC1)N7[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC8=CC=C(O)C=C8)C(N[C@H](C(N[C@@H](CCCNC(=N)N)C(N)=O)=O)CC(N)=O)=O)=O)[C@H](CC)C)=O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)CCC7
Molecular Formula
C109H177N37O24
Molecular Weight
2389.8
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Oncocin

a synthetic peptide

CAS Number1235497-90-1
PubChem CID46889826
IUPAC Name(3S)-4-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoic acid
Molecular FormulaC109H177N37O24
Molecular Weight2389.8
XLogP-7
Topological Polar Surface Area997
Hydrogen Bond Donor Count34
Hydrogen Bond Acceptor Count31
Rotatable Bond Count73
Heavy Atom Count170
Formal Charge0
Complexity5420
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@@H]7CCCN7C(=O)[C@@H]8CCCN8C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C109H177N37O24/c1-7-60(6)85(98(164)138-72(55-62-35-39-64(148)40-36-62)89(155)135-73(56-82(111)149)91(157)129-65(86(113)152)22-10-42-124-105(114)115)140-88(154)67(24-12-44-126-107(118)119)130-87(153)66(23-11-43-125-106(116)117)131-93(159)78-29-17-49-143(78)103(169)81-32-20-52-146(81)101(167)70(26-14-46-128-109(122)123)134-94(160)76-27-15-47-141(76)99(165)69(25-13-45-127-108(120)121)133-95(161)77-28-16-48-142(77)102(168)75(53-58(2)3)139-90(156)71(54-61-33-37-63(147)38-34-61)136-96(162)79-30-18-50-144(79)104(170)80-31-19-51-145(80)100(166)68(21-8-9-41-110)132-92(158)74(57-83(150)151)137-97(163)84(112)59(4)5/h33-40,58-60,65-81,84-85,147-148H,7-32,41-57,110,112H2,1-6H3,(H2,111,149)(H2,113,152)(H,129,157)(H,130,153)(H,131,159)(H,132,158)(H,133,161)(H,134,160)(H,135,155)(H,136,162)(H,137,163)(H,138,164)(H,139,156)(H,140,154)(H,150,151)(H4,114,115,124)(H4,116,117,125)(H4,118,119,126)(H4,120,121,127)(H4,122,123,128)/t60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,84-,85-/m0/s1
InChIKey
LFHRGUYKUBKTMG-BSRMMMFRSA-N
Chemical Structure
2D Structure
2D structure of Oncocin
CAS: 1235497-90-1
CID: 46889826
Formula: C109H177N37O24
MW: 2389.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2389.8
XLogP3-7
Hydrogen Bond Donor Count34
Hydrogen Bond Acceptor Count31
Rotatable Bond Count73
Exact Mass2389.3800745
Monoisotopic Mass2388.3767197
Topological Polar Surface Area997 Ų
Heavy Atom Count170
Formal Charge0
Complexity5420
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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