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alpha2-Purothionin

PubChem CID
86278676
Structure
alpha2-Purothionin_small.png
Molecular Formula
Synonyms
  • alpha2-Purothionin
  • 63600-90-8
  • Purothionin A I (reduced), 5-L-arginine-6-L-threonine-18-L-serine-26-L-serine-27-L-threonine-42-glycine
Molecular Weight
4916 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2014-11-29
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
alpha2-Purothionin.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Lys-Ser-Cys-Cys-Arg-Thr-Thr-Leu-Gly-Arg-Asn-Cys-Tyr-Asn-Leu-Cys-Arg-Ser-Arg-Gly-Ala-Gln-Lys-Leu-Cys-Ser-Thr-Val-Cys-Arg-Cys-Lys-Ile-Ser-Ser-Gly-Leu-Ser-Cys-Pro-Lys-Gly-Phe-Pro-Lys-OH
Sequence
KSCCRTTLGRNCYNLCRSRGAQKLCSTVCRCKISSGLSCPKGFPK
PLN
H-KSCCRTTLGRNCYNLCRSRGAQKLCSTVCRCKISSGLSCPKGFPK-OH
HELM
PEPTIDE1{K.S.C.C.R.T.T.L.G.R.N.C.Y.N.L.C.R.S.R.G.A.Q.K.L.C.S.T.V.C.R.C.K.I.S.S.G.L.S.C.P.K.G.F.P.K}$$$$
IUPAC
L-lysyl-L-seryl-L-cysteinyl-L-cysteinyl-L-arginyl-L-threonyl-L-threonyl-L-leucyl-glycyl-L-arginyl-L-asparagyl-L-cysteinyl-L-tyrosyl-L-asparagyl-L-leucyl-L-cysteinyl-L-arginyl-L-seryl-L-arginyl-glycyl-L-alanyl-L-glutaminyl-L-lysyl-L-leucyl-L-cysteinyl-L-seryl-L-threonyl-L-valyl-L-cysteinyl-L-arginyl-L-cysteinyl-L-lysyl-L-isoleucyl-L-seryl-L-seryl-glycyl-L-leucyl-L-seryl-L-cysteinyl-L-prolyl-L-lysyl-glycyl-L-phenylalanyl-L-prolyl-L-lysine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C201H346N68O59S8/c1-17-101(12)152(190(321)254-132(86-274)176(307)250-128(82-270)161(292)229-80-149(285)232-121(71-97(4)5)169(300)252-131(85-273)178(309)262-141(95-336)195(326)269-69-37-50-142(269)187(318)241-110(41-22-27-59-203)158(289)227-81-150(286)233-127(75-106-38-19-18-20-39-106)194(325)268-68-36-51-143(268)188(319)242-119(196(327)328)44-25-30-62-206)264-167(298)114(43-24-29-61-205)237-180(311)134(88-329)255-165(296)116(48-34-66-224-200(217)218)239-183(314)140(94-335)261-189(320)151(100(10)11)263-192(323)154(104(15)277)266-179(310)133(87-275)253-185(316)138(92-333)257-170(301)122(72-98(6)7)243-163(294)113(42-23-28-60-204)236-166(297)118(56-57-144(208)280)234-156(287)102(13)230-147(283)78-226-159(290)111(45-31-63-221-197(211)212)235-175(306)130(84-272)251-164(295)115(47-33-65-223-199(215)216)238-181(312)135(89-330)256-171(302)123(73-99(8)9)244-173(304)125(76-145(209)281)247-172(303)124(74-107-52-54-108(279)55-53-107)245-184(315)137(91-332)258-174(305)126(77-146(210)282)246-162(293)112(46-32-64-222-198(213)214)231-148(284)79-228-160(291)120(70-96(2)3)248-191(322)153(103(14)276)267-193(324)155(105(16)278)265-168(299)117(49-35-67-225-201(219)220)240-182(313)136(90-331)260-186(317)139(93-334)259-177(308)129(83-271)249-157(288)109(207)40-21-26-58-202/h18-20,38-39,52-55,96-105,109-143,151-155,270-279,329-336H,17,21-37,40-51,56-95,202-207H2,1-16H3,(H2,208,280)(H2,209,281)(H2,210,282)(H,226,290)(H,227,289)(H,228,291)(H,229,292)(H,230,283)(H,231,284)(H,232,285)(H,233,286)(H,234,287)(H,235,306)(H,236,297)(H,237,311)(H,238,312)(H,239,314)(H,240,313)(H,241,318)(H,242,319)(H,243,294)(H,244,304)(H,245,315)(H,246,293)(H,247,303)(H,248,322)(H,249,288)(H,250,307)(H,251,295)(H,252,300)(H,253,316)(H,254,321)(H,255,296)(H,256,302)(H,257,301)(H,258,305)(H,259,308)(H,260,317)(H,261,320)(H,262,309)(H,263,323)(H,264,298)(H,265,299)(H,266,310)(H,267,324)(H,327,328)(H4,211,212,221)(H4,213,214,222)(H4,215,216,223)(H4,217,218,224)(H4,219,220,225)/t101-,102-,103+,104+,105+,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,151-,152-,153-,154-,155-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

CNINDHKICMMAAV-PRILLMCESA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

3.2 Molecular Formula

C201H346N68O59S8
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 CAS

63600-90-8

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
4916 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-23
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
85
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
78
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
171
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
4914.3997349 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
4912.3930253 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
2110Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
336
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
11500
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
45
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

6 Chemical Vendors

7 Classification

7.1 ChemIDplus

8 Information Sources

  1. ChemIDplus
    Purothionin A I (reduced), 5-L-arginine-6-L-threonine-18-L-serine-26-L-serine-27-L-threonine-42-glycine
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0063600908
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. PubChem
CONTENTS