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β-Defensin-4 (human)

CAT: 0804-HY-P2656Size: 100 µgDry Ice: NoHazardous: No
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CAT#:0804-HY-P2656Size:100 µg
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Description
β-Defensin-4 human is an inducible peptide with a specific salt-sensitive spectrum of antimicrobial activity[1].
CAS Number
370570-43-7
Product Name Alternative
HBD-4
UNSPSC
12352209
Target
Bacterial
Type
Peptides
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/β-defensin-4-human.html
Solubility
10 mM in DMSO
Smiles
O=C(N[C@@H](CC(C)C)C(N[C@@H](CC(O)=O)C(N[C@@H](CCCNC(N)=N)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CSSC[C@@H]1NC2=O)C(NCC(N[C@@H](CC3=CC=C(C=C3)O)C(NCC(N[C@@H]([C@H](O)C)C(N[C@@H](C)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CSSC[C@@H](C(N4[C@@H](CCC4)C(N[C@@H](CC(N)=O)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC5=CC=C(C=C5)O)C(N[C@H]2C)=O)=O)=O)=O)=O)NC6=O)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CSSC[C@@H](C(N[C@@H](CC(C)C)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CCCCN)C(O)=O)=O)=O)=O)NC1=O)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CO)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](CC7=CC=C(C=C7)O)C(N[C@@H](CCCNC(N)=N)C(N[C@@H]([C@@H](C)CC)C(NCC(N[C@H]6CCCNC(N)=N)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)[C@H](CCC(O)=O)N
Molecular Formula
C180H295N63O52S6
Molecular Weight
4366.05
References & Citations
[1]J R García, et al. Human beta-defensin 4: a novel inducible peptide with a specific salt-sensitive spectrum of antimicrobial activity. FASEB J. 2001 Aug;15 (10) :1819-21.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

CID 156593946
CAS Number370570-43-7
PubChem CID156593946
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(1R,4S,7S,10S,13S,16S,22R,25S,31S,34S,37S,40S,43S,46S,49S,52R,55S,58S,61S,64R,67S,70S,73S,79S,85R,92R)-55,58-bis(4-aminobutyl)-85-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-13-(2-amino-2-oxoethyl)-43-(3-amino-3-oxopropyl)-31-[(2S)-butan-2-yl]-25,34,49,61,67-pentakis(3-carbamimidamidopropyl)-40-(2-carboxyethyl)-10,73-bis[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-7,37,79-tris[(4-hydroxyphenyl)methyl]-4,70-dimethyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,90-octacosaoxo-87,88,94,95,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,91-octacosazatetracyclo[50.37.7.422,64.016,20]hectane-92-carbonyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC182H296F3N63O54S6
Molecular Weight4480
Topological Polar Surface Area2120
Hydrogen Bond Donor Count73
Hydrogen Bond Acceptor Count74
Rotatable Bond Count94
Heavy Atom Count308
Formal Charge0
Complexity10400
SMILES
CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CCCNC(=N)N)C)[C@@H](C)O)CC4=CC=C(C=C4)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C2=O)CC(=O)N)[C@@H](C)O)CC6=CC=C(C=C6)O)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC7=CC=C(C=C7)O)CCC(=O)O)CCC(=O)N)CO)CCCNC(=N)N)CCCCN)CCCCN)CCCNC(=N)N)CCCNC(=N)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C180H295N63O52S6.C2HF3O2/c1-13-88(7)136-168(289)210-77-130(252)213-101(32-21-61-201-174(187)188)145(266)238-126-85-301-300-83-124-163(284)221-105(34-23-63-203-176(191)192)147(268)216-102(29-15-18-58-181)146(267)217-103(30-16-19-59-182)150(271)234-123(164(285)222-107(36-25-65-205-178(195)196)149(270)232-120(79-244)162(283)224-110(53-55-128(185)250)152(273)223-111(54-57-134(257)258)153(274)228-117(73-96-44-50-99(249)51-45-96)159(280)219-108(154(275)240-136)37-26-66-206-179(197)198)82-298-299-84-125(165(286)227-114(70-87(5)6)157(278)218-106(35-24-64-204-177(193)194)148(269)225-112(173(294)295)31-17-20-60-183)236-166(287)122(233-141(262)90(9)211-156(277)116(72-95-42-48-98(248)49-43-95)231-171(292)139(93(12)246)242-161(282)118(74-129(186)251)230-167(288)127-39-28-68-243(127)172(126)293)81-297-296-80-121(237-169(290)137(89(8)14-2)241-155(276)109(38-27-67-207-180(199)200)220-160(281)119(75-135(259)260)229-158(279)113(69-86(3)4)226-142(263)100(184)52-56-133(255)256)144(265)209-76-131(253)214-115(71-94-40-46-97(247)47-41-94)143(264)208-78-132(254)239-138(92(11)245)170(291)212-91(10)140(261)215-104(151(272)235-124)33-22-62-202-175(189)190;3-2(4,5)1(6)7/h40-51,86-93,100-127,136-139,244-249H,13-39,52-85,181-184H2,1-12H3,(H2,185,250)(H2,186,251)(H,208,264)(H,209,265)(H,210,289)(H,211,277)(H,212,291)(H,213,252)(H,214,253)(H,215,261)(H,216,268)(H,217,267)(H,218,278)(H,219,280)(H,220,281)(H,221,284)(H,222,285)(H,223,273)(H,224,283)(H,225,269)(H,226,263)(H,227,286)(H,228,274)(H,229,279)(H,230,288)(H,231,292)(H,232,270)(H,233,262)(H,234,271)(H,235,272)(H,236,287)(H,237,290)(H,238,266)(H,239,254)(H,240,275)(H,241,276)(H,242,282)(H,255,256)(H,257,258)(H,259,260)(H,294,295)(H4,187,188,201)(H4,189,190,202)(H4,191,192,203)(H4,193,194,204)(H4,195,196,205)(H4,197,198,206)(H4,199,200,207);(H,6,7)/t88-,89-,90-,91-,92+,93+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,136-,137-,138-,139-;/m0./s1
InChIKey
SPUBOQLYPIEALV-XSDLTYFKSA-N
Chemical Structure
2D Structure
2D structure of CID 156593946
CAS: 370570-43-7
CID: 156593946
Formula: C182H296F3N63O54S6
MW: 4480
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight4480
Hydrogen Bond Donor Count73
Hydrogen Bond Acceptor Count74
Rotatable Bond Count94
Exact Mass4478.0662525
Monoisotopic Mass4477.0628977
Topological Polar Surface Area2120 Ų
Heavy Atom Count308
Formal Charge0
Complexity10400
Isotope Atom Count0
Defined Atom Stereocenter Count38
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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