KEGG   DRUG: Gadopentetic acid
Entry
D08006                      Drug                                   
Name
Gadopentetic acid (INN)
Formula
C14H18N3O10. Gd. 2H
Exact mass
548.0390
Mol weight
547.57
Structure
Simcomp
Remark
ATC code: V08CA01
Chemical structure group: DG01182
Efficacy
Diagnostic aid (contrast medium, NMR-tonography)
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 V VARIOUS
  V08 CONTRAST MEDIA
   V08C MAGNETIC RESONANCE IMAGING CONTRAST MEDIA
    V08CA Paramagnetic contrast media
     V08CA01 Gadopentetic acid
      D08006  Gadopentetic acid (INN)
Other DBs
CAS: 80529-93-7
PubChem: 96024699
LigandBox: D08006
LinkDB
KCF data

ATOM        28
            1   O6a O    19.6700  -11.9700 #-
            2   C6a C    20.6599  -10.9801
            3   O6a O    16.6600  -15.7500 #-
            4   C6a C    16.0901  -16.8099
            5   N1c N    21.9800  -18.4100
            6   C1b C    23.1924  -19.1100
            7   C1b C    24.4049  -18.4100
            8   N1c N    24.4049  -17.0100
            9   C1b C    25.6173  -16.3100
            10  C1b C    25.6173  -14.9100
            11  N1c N    24.4049  -14.2100
            12  C1b C    24.4049  -12.8100
            13  C6a C    23.1925  -12.1100
            14  O6a O    21.9800  -13.0200 #-
            15  O6a O    19.5551  -17.0100 #-
            16  C6a C    19.5551  -18.4100
            17  C1b C    20.7676  -19.1100
            18  O6a O    18.3240  -19.1210
            19  C1b C    25.6173  -17.7100
            20  C6a C    26.8298  -17.0100
            21  O6a O    26.8298  -15.7500 #-
            22  O6a O    28.0273  -17.7015
            23  C1b C    20.5800  -18.4100
            24  O6a O    14.6901  -16.8099
            25  C1b C    23.8350  -13.0101
            26  O6a O    20.6495   -9.5971
            27  O6a O    23.1783  -10.7114
            28  Z   Gd   20.2300  -15.1900 #3+
BOND        26
            1     1   2 1
            2     3   4 1
            3     5   6 1
            4     6   7 1
            5     7   8 1
            6     8   9 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10   12  13 1
            11   13  14 1
            12   15  16 1
            13   16  17 1
            14    5  17 1
            15   16  18 2
            16    8  19 1
            17   19  20 1
            18   20  21 1
            19   20  22 2
            20    5  23 1
            21    4  23 1
            22    4  24 2
            23   11  25 1
            24    2  25 1
            25    2  26 2
            26   13  27 2

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