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Substance Name: Valinegramicidin B
RN: 4422-52-0
UNII: 7F82B1QV4X
InChIKey: LQSMEVHEYXACJP-DSHASFMGSA-N

Molecular Formula

  • C97-H139-N19-O17

Molecular Weight

  • 1843.2811
 
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Names and Synonyms

Name of Substance

  • Valinegramicidin B

Synonyms

  • 1-L-Valinegramicidin B
  • Gramicidin A, 1-L-valine-11-phenylalanine
  • Tryptophanamide, formyl-L-valylglycyl-L-alanyl-D-leucyl-L-alanyl-D-valyl-L-valyl-D-valyl-L-tryptophyl-D-leucyl-L-phenylalanyl-D-leucyl-L-tryptophyl-D-leucyl-N-2-hydroxyethyl-
  • UNII-7F82B1QV4X
  • Valinegramicidin B

Registry Numbers

CAS Registry Number

  • 4422-52-0

FDA UNII

  • 7F82B1QV4X

System Generated Number

  • 0004422520

Structure Descriptors

InChI

1S/C97H139N19O17/c1-51(2)38-71(106-84(120)59(17)104-79(119)49-102-94(130)80(55(9)10)103-50-118)87(123)105-60(18)85(121)114-82(57(13)14)96(132)116-83(58(15)16)97(133)115-81(56(11)12)95(131)113-78(45-64-48-101-70-35-27-24-32-67(64)70)93(129)109-72(39-52(3)4)88(124)110-75(42-61-28-20-19-21-29-61)91(127)107-74(41-54(7)8)90(126)112-77(44-63-47-100-69-34-26-23-31-66(63)69)92(128)108-73(40-53(5)6)89(125)111-76(86(122)98-36-37-117)43-62-46-99-68-33-25-22-30-65(62)68/h19-35,46-48,50-60,71-78,80-83,99-101,117H,36-45,49H2,1-18H3,(H,98,122)(H,102,130)(H,103,118)(H,104,119)(H,105,123)(H,106,120)(H,107,127)(H,108,128)(H,109,129)(H,110,124)(H,111,125)(H,112,126)(H,113,131)(H,114,121)(H,115,133)(H,116,132)/t59-,60-,71+,72+,73+,74+,75-,76-,77-,78-,80-,81+,82+,83-/m0/s1

InChIKey

LQSMEVHEYXACJP-DSHASFMGSA-N

Smiles

C[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc6c[nH]c7c6cccc7)C(=O)NCCO)NC(=O)CNC(=O)[C@H](C(C)C)NC=O