KEGG   COMPOUND: C05557
Entry
C05557                      Compound                               
Name
Isopenicillin N
Formula
C14H21N3O6S
Exact mass
359.1151
Mol weight
359.40
Structure
Reaction
R04147 R04868 R04872 R06361
Pathway
map00311  Penicillin and cephalosporin biosynthesis
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Module
M00672  Penicillin biosynthesis, aminoadipate + cycteine + valine => penicillin
M00673  Cephamycin C biosynthesis, aminoadipate + cycteine + valine => cephamycin C
Enzyme
1.21.3.1        2.3.1.164       5.1.1.17
Other DBs
PubChem: 7890
ChEBI: 18165
KNApSAcK: C00000778
PDB-CCD: IP1[PDBj]
NIKKAJI: J480.698K
LinkDB
KCF data

ATOM        24
            1   N1y N    28.3691  -17.5113
            2   C1y C    28.3633  -16.1625
            3   C5x C    27.0260  -17.5113
            4   C1y C    27.0203  -16.1682
            5   O5x O    26.0567  -18.4574
            6   N1b N    25.6655  -16.1565
            7   C5a C    24.4684  -16.8399
            8   C1b C    23.2713  -16.1508
            9   O5a O    24.5325  -18.2238
            10  C1b C    22.0742  -16.8399
            11  C1b C    20.8828  -16.1508
            12  C1c C    19.6858  -16.8399
            13  C6a C    18.4886  -16.1508
            14  N1a N    19.6741  -18.2238
            15  O6a O    17.2915  -16.8339
            16  O6a O    18.4946  -14.7668
            17  C1y C    29.6536  -17.9225
            18  C1z C    30.4417  -16.8280
            19  S2x S    29.6443  -15.7402
            20  C1a C    31.4317  -15.8380
            21  C1a C    31.4317  -17.8179
            22  C6a C    30.0936  -19.2575
            23  O6a O    31.4936  -19.2575
            24  O6a O    29.2789  -20.3839
BOND        25
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 1 #Up
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1 #Down
            14   13  15 1
            15   13  16 2
            16    3   4 1
            17    1  17 1
            18   17  18 1
            19   18  19 1
            20    2  19 1
            21   18  20 1
            22   18  21 1
            23   17  22 1 #Down
            24   22  23 2
            25   22  24 1

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