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GR122222X

CAT: 0804-HY-135253Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-135253Size:1 Each
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Description
GR122222X is a DNA gyrase B protein inhibitor related to the cyclothiidine structure, which allows the crystallization of this protein fragment for molecular replacement studies.
CAS Number
161161-54-2
UNSPSC
12352005
Target
DNA/RNA Synthesis
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-programmed cell death
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/gr122222x.html
Smiles
CC1=C(O)C=C(O)C(CS)=C1C(OC([C@H](C)N(C([C@H](C)N)=O)C([C@H](C=S)NC([C@H](CO)NC([C@@H]2[C@@H](CCN2)O)=O)=O)=O)=O)=O
Molecular Formula
C26H35N5O11S2
Molecular Weight
657.71
References & Citations
[1]Crystallization of inhibitor complexes of an N-terminal 24 kDa fragment of the DNA gyrase B protein
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

GR 122222X

structure in first source

CAS Number161161-54-2
PubChem CID5748227
IUPAC Name[(2S)-2-[[(2S)-2-aminopropanoyl]-[(2R)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylidenepropanoyl]amino]propanoyl] 3,5-dihydroxy-2-methyl-6-(sulfanylmethyl)benzoate
Molecular FormulaC26H35N5O11S2
Molecular Weight657.7
XLogP-1.4
Topological Polar Surface Area291
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Heavy Atom Count44
Formal Charge0
Complexity1110
SMILES
CC1=C(C(=C(C=C1O)O)CS)C(=O)OC(=O)[C@H](C)N(C(=O)[C@H](C)N)C(=O)[C@H](C=S)NC(=O)[C@H](CO)NC(=O)[C@@H]2[C@@H](CCN2)O
InChI
InChI=1S/C26H35N5O11S2/c1-10-17(34)6-18(35)13(8-43)19(10)26(41)42-25(40)12(3)31(23(38)11(2)27)24(39)15(9-44)30-21(36)14(7-32)29-22(37)20-16(33)4-5-28-20/h6,9,11-12,14-16,20,28,32-35,43H,4-5,7-8,27H2,1-3H3,(H,29,37)(H,30,36)/t11-,12-,14-,15-,16+,20-/m0/s1
InChIKey
NKIYYTUDHBVJTH-UBOLUKANSA-N
Chemical Structure
2D Structure
2D structure of GR 122222X
CAS: 161161-54-2
CID: 5748227
Formula: C26H35N5O11S2
MW: 657.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight657.7
XLogP3-1.4
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count14
Exact Mass657.17744930
Monoisotopic Mass657.17744930
Topological Polar Surface Area291 Ų
Heavy Atom Count44
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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