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    Thrombin

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    2D Structure
    Also known as: 207553-42-2, Thrombin (b 147-158) (human), Schembl18642508, Thrombin(b 147-158)(human), Mfcd00237282, Thrombin b-chain (147-158) (human) (h-thr-trp-thr-ala-asn-val-gly-lys-gly-gln-pro-ser-oh)
    Molecular Formula
    C54H84N16O18
    Molecular Weight
    1245.3  g/mol
    InChI Key
    NKCXQMYPWXSLIZ-PSRDDEIFSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
    2.1.2 InChI
    InChI=1S/C54H84N16O18/c1-25(2)43(51(84)61-23-40(76)63-32(13-8-9-17-55)46(79)60-22-41(77)64-33(15-16-38(56)74)53(86)70-18-10-14-37(70)49(82)67-36(24-71)54(87)88)68-48(81)35(20-39(57)75)65-45(78)26(3)62-52(85)44(28(5)73)69-47(80)34(66-50(83)42(58)27(4)72)19-29-21-59-31-12-7-6-11-30(29)31/h6-7,11-12,21,25-28,32-37,42-44,59,71-73H,8-10,13-20,22-24,55,58H2,1-5H3,(H2,56,74)(H2,57,75)(H,60,79)(H,61,84)(H,62,85)(H,63,76)(H,64,77)(H,65,78)(H,66,83)(H,67,82)(H,68,81)(H,69,80)(H,87,88)/t26-,27+,28+,32-,33-,34-,35-,36-,37-,42-,43-,44-/m0/s1
    2.1.3 InChI Key
    NKCXQMYPWXSLIZ-PSRDDEIFSA-N
    2.1.4 Canonical SMILES
    CC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(C(C)O)N
    2.1.5 Isomeric SMILES
    C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)O)N)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 207553-42-2

    2. Thrombin (b 147-158) (human)

    3. Schembl18642508

    4. Thrombin(b 147-158)(human)

    5. Mfcd00237282

    6. Thrombin B-chain (147-158) (human) (h-thr-trp-thr-ala-asn-val-gly-lys-gly-gln-pro-ser-oh)

    2.3 Create Date
    2015-02-16
    3 Chemical and Physical Properties
    Molecular Weight 1245.3 g/mol
    Molecular Formula C54H84N16O18
    XLogP3-8.8
    Hydrogen Bond Donor Count19
    Hydrogen Bond Acceptor Count20
    Rotatable Bond Count37
    Exact Mass1244.61494989 g/mol
    Monoisotopic Mass1244.61494989 g/mol
    Topological Polar Surface Area563 Ų
    Heavy Atom Count88
    Formal Charge0
    Complexity2490
    Isotope Atom Count0
    Defined Atom Stereocenter Count12
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1