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    PLG0206

    PharmaCompass
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    2D Structure
    Also known as: Plg0206, Wlbu2, Chembl439312, Gtpl13313
    Molecular Formula
    C151H260N66O25
    Molecular Weight
    3400.1  g/mol
    InChI Key
    IPTOEBOJTUAETA-GBIRDKSFSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid
    2.1.2 InChI
    InChI=1S/C151H260N66O25/c1-74(2)107(210-124(227)100(51-32-64-188-148(171)172)198-118(221)97(48-29-61-185-145(165)166)201-131(234)108(75(3)4)213-127(230)104(68-82-71-192-89-40-20-17-36-85(82)89)207-121(224)92(43-24-56-180-140(155)156)195-115(218)88(152)39-23-55-179-139(153)154)130(233)200-95(46-27-59-183-143(161)162)116(219)196-93(44-25-57-181-141(157)158)122(225)208-105(69-83-72-193-90-41-21-18-37-86(83)90)128(231)214-109(76(5)6)132(235)202-98(49-30-62-186-146(167)168)119(222)199-101(52-33-65-189-149(173)174)125(228)211-113(80(13)14)136(239)217-112(79(11)12)135(238)205-102(53-34-66-190-150(175)176)126(229)212-114(81(15)16)137(240)216-111(78(9)10)134(237)203-96(47-28-60-184-144(163)164)117(220)197-94(45-26-58-182-142(159)160)123(226)209-106(70-84-73-194-91-42-22-19-38-87(84)91)129(232)215-110(77(7)8)133(236)204-99(50-31-63-187-147(169)170)120(223)206-103(138(241)242)54-35-67-191-151(177)178/h17-22,36-38,40-42,71-81,88,92-114,192-194H,23-35,39,43-70,152H2,1-16H3,(H,195,218)(H,196,219)(H,197,220)(H,198,221)(H,199,222)(H,200,233)(H,201,234)(H,202,235)(H,203,237)(H,204,236)(H,205,238)(H,206,223)(H,207,224)(H,208,225)(H,209,226)(H,210,227)(H,211,228)(H,212,229)(H,213,230)(H,214,231)(H,215,232)(H,216,240)(H,217,239)(H,241,242)(H4,153,154,179)(H4,155,156,180)(H4,157,158,181)(H4,159,160,182)(H4,161,162,183)(H4,163,164,184)(H4,165,166,185)(H4,167,168,186)(H4,169,170,187)(H4,171,172,188)(H4,173,174,189)(H4,175,176,190)(H4,177,178,191)/t88-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-/m0/s1
    2.1.3 InChI Key
    IPTOEBOJTUAETA-GBIRDKSFSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Plg0206

    2. Wlbu2

    3. Chembl439312

    4. Gtpl13313

    2.3 Create Date
    2007-07-04
    3 Chemical and Physical Properties
    Molecular Weight 3400.1 g/mol
    Molecular Formula C151H260N66O25
    XLogP3-6.6
    Hydrogen Bond Donor Count67
    Hydrogen Bond Acceptor Count39
    Rotatable Bond Count126
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area1580
    Heavy Atom Count242
    Formal Charge0
    Complexity7890
    Isotope Atom Count0
    Defined Atom Stereocenter Count24
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1