KEGG   COMPOUND: C01316
Entry
C01316                      Compound                               
Name
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]-(S)-alanine benzyl ester
Formula
C25H28N2O7S
Exact mass
500.1617
Mol weight
500.564
Structure
Other DBs
PubChem: 4531
ChEBI: 431
NIKKAJI: J2.732.432K
LinkDB
KCF data

ATOM        35
            1   C1y C    24.4314  -17.6665
            2   C1y C    25.0982  -18.8665
            3   C8y C    23.0472  -17.6538
            4   C1x C    25.2823  -16.6631
            5   N1y N    26.5207  -18.5745
            6   C1b C    24.5267  -20.1239
            7   C8x C    22.3679  -16.4538
            8   C8x C    22.3361  -18.8538
            9   C1y C    26.5459  -17.2093
            10  O1b O    27.7143  -19.5207
            11  S2a S    23.1551  -20.0601
            12  C8y C    20.9773  -16.4283
            13  C8x C    20.9518  -18.8538
            14  C5a C    27.7332  -16.5108
            15  C5a C    22.5837  -21.5143
            16  C8y C    20.2662  -17.6347
            17  O2x O    20.0501  -15.3869
            18  N1b N    29.5873  -17.2540
            19  O5a O    27.7332  -15.2479
            20  C1a C    21.2693  -21.5143
            21  O5a O    23.5241  -22.5682
            22  O2x O    18.9072  -17.3237
            23  C1x C    18.7738  -15.9520
            24  C1c C    30.7811  -16.4855
            25  C7a C    32.0574  -16.9299
            26  C1a C    30.7811  -15.2349
            27  O7a O    33.1877  -16.1299
            28  O6a O    32.0574  -18.2761
            29  C1b C    34.4385  -16.7077
            30  C8y C    35.5625  -15.9076
            31  C8x C    36.7498  -16.6252
            32  C8x C    35.5815  -14.3837
            33  C8x C    37.9626  -15.9647
            34  C8x C    36.8006  -13.8631
            35  C8x C    37.9817  -14.5805
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1 #Up
            14   11  15 1
            15   12  16 2
            16   12  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   15  21 2
            21   16  22 1
            22   17  23 1
            23   24  18 1 #Up
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 2
            32   31  33 2
            33   32  34 1
            34   33  35 1
            35    5   9 1
            36   13  16 1
            37   22  23 1
            38   34  35 2

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