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XT-4

CAT: 0013-GTR19229994-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229994-01Size:50 mg
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Description
XT-4 is a cationic antimicrobial peptide derived from Xenopus tropicalis skin, exhibiting potent in vitro bactericidal activity against E. coli with an MIC of 18 μM. It serves as a valuable research tool for studying host defense peptides and novel antibiotic mechanisms in microbiological assays.
CAS Number
398143-81-2
Field of Research
Infectious Disease & Virology
Smiles
C ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC (CNC (CNC ([C@@H] (NC ([C@@H] (NC ([C@H] (CC1=CC=CC=C1) NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@H] (CC2=CC=CC=C2) NC ([C@@H] (NC (CN) =O) C (C) C) =O) =O) CC (C) C) =O) CC (O) =O) =O) C) =O) CC (C) C) =O) CCCCN) =O) CCCCN) =O) =O) C) =O) CCCCN) =O) =O) =O) CCSC) =O) CC (N) =O) =O) C) =O) [C@@H] (C) C) =O) CC (C) C) =O) CC (N) =O) (=O) N3[C@H] (C (N[C@@H] (CCCCN) C (O) =O) =O) CCC3
Molecular Formula
C107H176N28O27S
Molecular Weight
2318.78
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

H-Gly-Val-Phe-Leu-Asp-Ala-Leu-Lys-Lys-Phe-Ala-Lys-Gly-Gly-Met-Asn-Ala-Val-Leu-Asn-Pro-Lys-OH
CAS Number398143-81-2
PubChem CID172652940
IUPAC Name(2S)-6-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
Molecular FormulaC107H176N28O27S
Molecular Weight2318.8
XLogP-6.6
Topological Polar Surface Area918
Hydrogen Bond Donor Count29
Hydrogen Bond Acceptor Count33
Rotatable Bond Count79
Heavy Atom Count163
Formal Charge0
Complexity4910
SMILES
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)CN
InChI
InChI=1S/C107H176N28O27S/c1-57(2)46-72(125-90(144)63(12)118-98(152)78(53-86(141)142)129-100(154)73(47-58(3)4)126-102(156)76(50-66-32-19-16-20-33-66)131-104(158)87(60(7)8)133-83(138)54-112)99(153)123-68(35-22-26-41-109)93(147)122-69(36-23-27-42-110)94(148)127-75(49-65-30-17-15-18-31-65)96(150)117-62(11)89(143)121-67(34-21-25-40-108)92(146)116-55-84(139)115-56-85(140)120-70(39-45-163-14)95(149)128-77(51-81(113)136)97(151)119-64(13)91(145)134-88(61(9)10)105(159)130-74(48-59(5)6)101(155)132-79(52-82(114)137)106(160)135-44-29-38-80(135)103(157)124-71(107(161)162)37-24-28-43-111/h15-20,30-33,57-64,67-80,87-88H,21-29,34-56,108-112H2,1-14H3,(H2,113,136)(H2,114,137)(H,115,139)(H,116,146)(H,117,150)(H,118,152)(H,119,151)(H,120,140)(H,121,143)(H,122,147)(H,123,153)(H,124,157)(H,125,144)(H,126,156)(H,127,148)(H,128,149)(H,129,154)(H,130,159)(H,131,158)(H,132,155)(H,133,138)(H,134,145)(H,141,142)(H,161,162)/t62-,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,87-,88-/m0/s1
InChIKey
NMSXOWYNZCDNEI-ZWTAQQTQSA-N
Chemical Structure
2D Structure
2D structure of H-Gly-Val-Phe-Leu-Asp-Ala-Leu-Lys-Lys-Phe-Ala-Lys-Gly-Gly-Met-Asn-Ala-Val-Leu-Asn-Pro-Lys-OH
CAS: 398143-81-2
CID: 172652940
Formula: C107H176N28O27S
MW: 2318.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2318.8
XLogP3-6.6
Hydrogen Bond Donor Count29
Hydrogen Bond Acceptor Count33
Rotatable Bond Count79
Exact Mass2318.3013985
Monoisotopic Mass2317.2980436
Topological Polar Surface Area918 Ų
Heavy Atom Count163
Formal Charge0
Complexity4910
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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