KEGG   COMPOUND: C12038Help
Entry
C12038                      Compound                               

Name
Yersiniabactin
Formula
C21H27N3O4S3
Exact mass
481.1164
Mol weight
481.6518
Structure
Mol fileKCF fileDB search
Sequence
0 Sal  1 Cys  2 Cys  3 Man  4 Cys
  Gene
0 ybtE [UP:Q56950]; 1-2 irp2 [UP:Q9Z399]; 3 irp1 [UP:Q9Z373];
4 irp2 [UP:Q9Z399]
  Organism
Yersinia pestis
  Type
NRP
Pathway
map01053  Biosynthesis of siderophore group nonribosomal peptides
map01110  Biosynthesis of secondary metabolites
map01130  Biosynthesis of antibiotics
Other DBs
PubChem: 14193
ChEBI: 29707
ChEMBL: CHEMBL1221692
KNApSAcK: C00029246
NIKKAJI: J678.306F
KCF data Show

ATOM        31
            1   C6a C    35.4021  -22.3063
            2   O6a O    36.6141  -21.6066
            3   C1z C    34.1900  -21.6066
            4   O6a O    35.4021  -23.7058
            5   C1x C    34.6256  -20.2765
            6   S2x S    33.4903  -19.4508
            7   C2y C    32.3551  -20.2765
            8   N2x N    32.7905  -21.6066
            9   C1c C    29.9311  -20.2765
            10  C1d C    31.1432  -19.5767
            11  C1y C    28.7191  -19.5767
            12  C1y C    25.1691  -18.8658
            13  C1y C    26.5686  -18.8658
            14  N1x N    27.3928  -20.0088
            15  C1x C    28.7236  -18.1769
            16  S2x S    27.3928  -17.7443
            17  N2x N    24.3446  -17.7228
            18  C2y C    23.0135  -18.1552
            19  S2x S    23.0138  -19.5547
            20  C1x C    24.3446  -19.9872
            21  C8x C    19.3784  -16.0568
            22  C8x C    19.3784  -17.4563
            23  C8x C    20.5933  -18.1560
            24  C8y C    21.8011  -17.4563
            25  C8y C    21.8011  -16.0568
            26  C8x C    20.5933  -15.3570
            27  O1a O    29.9240  -21.6760
            28  C1a C    31.8324  -18.3540
            29  C1a C    30.4329  -18.3540
            30  O1a O    23.0137  -15.3578
            31  C1a C    35.8148  -20.8285
BOND        34
            1     1   4 2
            2    11   9 1
            3    10   7 1
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8    17  18 2
            9    18  19 1
            10   19  20 1
            11   13  14 1
            12   14  11 1
            13   11  15 1
            14   15  16 1
            15   16  13 1
            16   21  22 2
            17   22  23 1
            18   23  24 2
            19   24  25 1
            20   25  26 2
            21   26  21 1
            22   24  18 1
            23   12  13 1
            24   17  12 1
            25    8   3 1
            26    9  27 1 #Down
            27   10  28 1
            28   10  29 1
            29    1   3 1
            30   25  30 1
            31   12  20 1
            32    1   2 1
            33    9  10 1
            34    3  31 1 #Up

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