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    CAS 1481-70-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Tyrocidine, Tyrocidines, 8011-61-8, 1481-70-5, Trca, Unii-0xq8a2pg8k
    Molecular Formula
    C66H87N13O13
    Molecular Weight
    1270.5  g/mol
    InChI Key
    GSXRBRIWJGAPDU-BBVRJQLQSA-N
    FDA UNII
    V134656H89
    An antibiotic mixture produced by Bacillus brevis which may be separated into three components, tyrocidines A, B, and C. It is the major constituent (40-60 per cent) of tyrothricin, gramicidin accounting for the remaining 10-20 per cent active material. It is a topical antimicrobial agent, that is very toxic parenterally.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide
    2.1.2 InChI
    InChI=1S/C66H87N13O13/c1-38(2)32-47-59(85)77-52(36-42-20-12-7-13-21-42)66(92)79-31-15-23-53(79)64(90)76-49(34-41-18-10-6-11-19-41)61(87)74-48(33-40-16-8-5-9-17-40)60(86)75-51(37-55(69)82)62(88)70-46(28-29-54(68)81)58(84)73-50(35-43-24-26-44(80)27-25-43)63(89)78-56(39(3)4)65(91)71-45(22-14-30-67)57(83)72-47/h5-13,16-21,24-27,38-39,45-53,56,80H,14-15,22-23,28-37,67H2,1-4H3,(H2,68,81)(H2,69,82)(H,70,88)(H,71,91)(H,72,83)(H,73,84)(H,74,87)(H,75,86)(H,76,90)(H,77,85)(H,78,89)/t45-,46-,47-,48+,49-,50-,51-,52+,53-,56-/m0/s1
    2.1.3 InChI Key
    GSXRBRIWJGAPDU-BBVRJQLQSA-N
    2.1.4 Canonical SMILES
    CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(=O)N)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CC=CC=C6
    2.1.5 Isomeric SMILES
    CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=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)N[C@H](C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(=O)N)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CC=CC=C6
    2.2 Other Identifiers
    2.2.1 UNII
    V134656H89
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Brevicidin

    2. Rapicidin

    3. Tyrocidine

    4. Tyrocidines

    2.3.2 Depositor-Supplied Synonyms

    1. Tyrocidine

    2. Tyrocidines

    3. 8011-61-8

    4. 1481-70-5

    5. Trca

    6. Unii-0xq8a2pg8k

    7. Einecs 232-375-3

    8. 0xq8a2pg8k

    9. Chebi:29701

    10. Cyclo-(d-pheprophe-d-pheasnglntyrvalornleu)

    11. V134656h89

    12. 3-[(3r,6s,9s,12s,15s,18s,21s,24r,27s,30s)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide

    13. Cyclo(l-asparaginyl-l-glutaminyl-l-tyrosyl-l-valyl-l-ornithyl-l-leucyl-d-phenylalanyl-l-prolyl-l-phenylalanyl-d-phenylalanyl)

    14. Cyclo-(d-phe-pro-phe-d-phe-asn-gln-tyr-val-orn-leu)

    15. Graminic Acid

    16. Unii-v134656h89

    17. Streptocidin O

    18. Tyrocidin A

    19. Tyrocidine A [mi]

    20. Chembl408504

    21. Schembl14399288

    22. Dtxsid40163885

    23. Q3546357

    24. Cyclo(d-phe-pro-phe-d-phe-asn-gln-tyr-val-orn-leu-)

    2.4 Create Date
    2007-07-03
    3 Chemical and Physical Properties
    Molecular Weight 1270.5 g/mol
    Molecular Formula C66H87N13O13
    XLogP32.8
    Hydrogen Bond Donor Count13
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count19
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area415
    Heavy Atom Count92
    Formal Charge0
    Complexity2510
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-Bacterial Agents

    Substances that inhibit the growth or reproduction of BACTERIA. (See all compounds classified as Anti-Bacterial Agents.)

    Anti-Infective Agents, Local

    Substances used on humans and other animals that destroy harmful microorganisms or inhibit their activity. They are distinguished from DISINFECTANTS, which are used on inanimate objects. (See all compounds classified as Anti-Infective Agents, Local.)