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Bactenecin

CAT: 0931-T10454-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-T10454-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
116229-36-8
Target
Antifungal, Antibacterial, Antibiotic
Related Pathways
Microbiology/Virology
Bioactivity
Bactenecin is a cyclic antimicrobial peptide isolated from bovine neutrophils with potent activity against Bacterial and Fungal species.
Smiles
[H][C@@]1(CCCNC(N)=N)NC(=O)[C@@]([H])(NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC |@@:99|
Molecular Formula
C63H118N24O13S2
Molecular Weight
1483.91
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bactenecin

Bactenecin is a cyclic peptide.

CAS Number116229-36-8
PubChem CID163998
IUPAC Name2-[[28-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-13,22-di(butan-2-yl)-10,25-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15,18,21,24,27-octaoxo-7,16,19-tri(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular FormulaC63H118N24O13S2
Molecular Weight1483.9
XLogP-4
Topological Polar Surface Area692
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count20
Rotatable Bond Count32
Heavy Atom Count102
Formal Charge0
Complexity2890
SMILES
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)C)CCCN=C(N)N)C(C)CC)C(C)C)C(C)C
InChI
InChI=1S/C63H118N24O13S2/c1-13-34(11)46-57(97)78-38(21-17-25-75-62(69)70)49(89)83-43(31(5)6)54(94)82-42(53(93)79-39(59(99)100)22-18-26-76-63(71)72)29-102-101-28-41(81-51(91)40(27-30(3)4)80-48(88)36(64)19-15-23-73-60(65)66)52(92)77-37(20-16-24-74-61(67)68)50(90)86-47(35(12)14-2)58(98)85-44(32(7)8)55(95)84-45(33(9)10)56(96)87-46/h30-47H,13-29,64H2,1-12H3,(H,77,92)(H,78,97)(H,79,93)(H,80,88)(H,81,91)(H,82,94)(H,83,89)(H,84,95)(H,85,98)(H,86,90)(H,87,96)(H,99,100)(H4,65,66,73)(H4,67,68,74)(H4,69,70,75)(H4,71,72,76)
InChIKey
RHISNKCGUDDGEG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bactenecin
CAS: 116229-36-8
CID: 163998
Formula: C63H118N24O13S2
MW: 1483.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1483.9
XLogP3-4
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count20
Rotatable Bond Count32
Exact Mass1482.87516226
Monoisotopic Mass1482.87516226
Topological Polar Surface Area692 Ų
Heavy Atom Count102
Formal Charge0
Complexity2890
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count14
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-P1508ABactenecin (TFA)

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