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ProTx III

PubChem CID
164885688
Structure
ProTx III_small.png
Molecular Formula
Synonyms
ProTx III
Molecular Weight
3803 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-09-01
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
ProTx III.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-Asp-D-Cys(1)-D-Leu-Lys-D-Phe-Gly-D-Trp-D-Lys-Cys(2)-D-Asn-D-Pro-D-Arg-D-Asn-D-Asp-D-Lys-D-Cys(3)-Cys(1)-D-Ser-Gly-D-Leu-D-Lys-Cys(2)-Gly-D-Ser-D-Asn-His-D-Asn-D-Trp-Cys(3)-D-Lys-D-Leu-D-His-aIle-OH
Sequence
DCLKFGWKCNPRNDKCCSGLKCGSNHNWCKLHX
HELM
PEPTIDE1{D.[dC].[dL].K.[dF].G.[dW].[dK].C.[dN].[dP].[dR].[dN].[dD].[dK].[dC].C.[dS].G.[dL].[dK].C.G.[dS].[dN].H.[dN].[dW].C.[dK].[dL].[dH].[*N[C@@H]([C@H](C)CC)C(=O)O |$_R1;;;;;;;;;$|]}$PEPTIDE1,PEPTIDE1,2:R3-17:R3|PEPTIDE1,PEPTIDE1,9:R3-22:R3|PEPTIDE1,PEPTIDE1,16:R3-29:R3$$$
IUPAC
L-alpha-aspartyl-D-cysteinyl-D-leucyl-L-lysyl-D-phenylalanyl-glycyl-D-tryptophyl-D-lysyl-L-cysteinyl-D-asparagyl-D-prolyl-D-arginyl-D-asparagyl-D-alpha-aspartyl-D-lysyl-D-cysteinyl-L-cysteinyl-D-seryl-glycyl-D-leucyl-D-lysyl-L-cysteinyl-glycyl-D-seryl-D-asparagyl-L-histidyl-D-asparagyl-D-tryptophyl-L-cysteinyl-D-lysyl-D-leucyl-D-histidyl-L-alloisoleucine (2->17),(9->22),(16->29)-tris(disulfide)

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S,3R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(1R,4R,10R,13R,16R,19R,22R,25S,30R,33R,36R,39S,42R,45R,51R,54R,57R,63R,66R,71S,74R,77S,80R,86R,89R)-22,54,77,89-tetrakis(4-aminobutyl)-71-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4,16,36,42-tetrakis(2-amino-2-oxoethyl)-80-benzyl-13-(3-carbamimidamidopropyl)-19-(carboxymethyl)-45,63-bis(hydroxymethyl)-39-(1H-imidazol-4-ylmethyl)-33,86-bis(1H-indol-3-ylmethyl)-57,74-bis(2-methylpropyl)-2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,65,72,75,78,81,84,87,90,97-heptacosaoxo-27,28,68,69,93,94-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,64,73,76,79,82,85,88,91,96-heptacosazatetracyclo[49.40.4.225,66.06,10]heptanonacontane-30-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C162H245N51O44S6/c1-9-83(8)131(161(256)257)212-152(247)107(56-88-66-176-79-184-88)199-144(239)102(51-82(6)7)194-136(231)95(36-18-23-43-164)192-154(249)117-74-261-263-77-120-158(253)211-119-76-262-259-73-116(206-132(227)91(168)57-129(223)224)155(250)195-101(50-81(4)5)143(238)189-94(35-17-22-42-163)137(232)196-103(52-84-29-11-10-12-30-84)133(228)180-67-127(221)186-104(53-85-63-178-92-33-15-13-31-89(85)92)145(240)190-97(38-20-25-45-166)140(235)208-118(156(251)204-112(61-125(172)219)160(255)213-48-28-41-121(213)159(254)193-99(40-27-47-177-162(173)174)138(233)200-108(58-122(169)216)150(245)203-111(62-130(225)226)151(246)191-98(141(236)209-120)39-21-26-46-167)75-260-258-72-115(207-139(234)96(37-19-24-44-165)188-142(237)100(49-80(2)3)185-126(220)68-181-134(229)113(70-214)205-157(119)252)135(230)182-69-128(222)187-114(71-215)153(248)202-110(60-124(171)218)149(244)198-106(55-87-65-175-78-183-87)147(242)201-109(59-123(170)217)148(243)197-105(146(241)210-117)54-86-64-179-93-34-16-14-32-90(86)93/h10-16,29-34,63-66,78-83,91,94-121,131,178-179,214-215H,9,17-28,35-62,67-77,163-168H2,1-8H3,(H2,169,216)(H2,170,217)(H2,171,218)(H2,172,219)(H,175,183)(H,176,184)(H,180,228)(H,181,229)(H,182,230)(H,185,220)(H,186,221)(H,187,222)(H,188,237)(H,189,238)(H,190,240)(H,191,246)(H,192,249)(H,193,254)(H,194,231)(H,195,250)(H,196,232)(H,197,243)(H,198,244)(H,199,239)(H,200,233)(H,201,242)(H,202,248)(H,203,245)(H,204,251)(H,205,252)(H,206,227)(H,207,234)(H,208,235)(H,209,236)(H,210,241)(H,211,253)(H,212,247)(H,223,224)(H,225,226)(H,256,257)(H4,173,174,177)/t83-,91+,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110-,111-,112-,113-,114-,115+,116-,117+,118+,119+,120-,121-,131+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

FGNJVJFJADIQRF-SEMSBCGLSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CC[C@@H](C)[C@@H](C(=O)O)NC(=O)[C@@H](CC1=CNC=N1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H]3C(=O)N[C@H]4CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=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)N2)CC5=CNC6=CC=CC=C65)CC(=O)N)CC7=CNC=N7)CC(=O)N)CO)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](NC4=O)CO)CC(C)C)CCCCN)C(=O)N[C@@H](C(=O)N8CCC[C@@H]8C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N3)CCCCN)CC(=O)O)CC(=O)N)CCCNC(=N)N)CC(=O)N)CCCCN)CC9=CNC1=CC=CC=C19)CC1=CC=CC=C1)CCCCN)CC(C)C)NC(=O)[C@H](CC(=O)O)N
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

3.2 Molecular Formula

C162H245N51O44S6
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
3803 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-18.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
53
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
59
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
68
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
3801.6859322 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
3800.6825773 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
1710Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
263
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
8900
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
31
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 Information Sources

CONTENTS