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Thiocillin

CAT: 0013-GTR19248530-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19248530-01Size:10 mg
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Description
Thiocillin is a thiopeptide RiPP antibiotic that inhibits bacterial protein synthesis by targeting the 50S ribosomal subunit. It exhibits potent in vitro activity against drug-resistant pathogens, making it a valuable tool for antimicrobial mechanism and resistance research.
CAS Number
4414-51-1
Field of Research
Infectious Disease & Virology
Smiles
[O-]C ([C@@H]1N2[C@@] (SC1 (C) C) ([H]) [C@@H] (C2=O) NC (/C (SC) =C/C3=C (C=CC=C3) Cl) =O) =O.[Na+]
Molecular Formula
C18H18ClN2NaO4S2
Molecular Weight
448.919
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Thiocillin

Thiocillin is a lactam and an azamacrocycle.

CAS Number4414-51-1
PubChem CID5282053
IUPAC Name2-[2-[(12S,19R,26Z,29S)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-12,19-di(propan-2-yl)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
Molecular FormulaC49H51N13O8S6
Molecular Weight1142.4
XLogP6.1
Topological Polar Surface Area475
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count21
Rotatable Bond Count10
Heavy Atom Count76
Formal Charge0
Complexity2170
SMILES
C/C=C\1/C2=NC(=CS2)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)N/C(=C\C)/C(=O)NC[C@H](C)O)C8=NC(=CS8)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)C(C)C)C(C)C
InChI
InChI=1S/C49H51N13O8S6/c1-9-25(38(65)50-13-22(7)63)52-39(66)29-16-73-47(57-29)33-19-74-46(59-33)27-12-11-24-37(51-27)28-14-75-48(54-28)34(20(3)4)60-41(68)32-18-76-49(58-32)35(21(5)6)61-40(67)31-17-72-45(56-31)26(10-2)53-43(70)36(23(8)64)62-42(69)30-15-71-44(24)55-30/h9-12,14-23,34-36,63-64H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,68)(H,61,67)(H,62,69)/b25-9-,26-10-/t22-,23+,34-,35+,36-/m0/s1
InChIKey
IXZWXEVFYZMXCG-ZRBNMRFGSA-N
Chemical Structure
2D Structure
2D structure of Thiocillin
CAS: 4414-51-1
CID: 5282053
Formula: C49H51N13O8S6
MW: 1142.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1142.4
XLogP36.1
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count21
Rotatable Bond Count10
Exact Mass1141.23078268
Monoisotopic Mass1141.23078268
Topological Polar Surface Area475 Ų
Heavy Atom Count76
Formal Charge0
Complexity2170
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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