Entry |
|
Name |
Motexafin gadolinium (USAN); Xcytrin (TN) |
Formula |
C48H66N5O10. (C2H3O2)2. Gd. xH2O
|
Structure |
|
Simcomp |
|
Remark |
|
Efficacy |
Antineoplastic |
Other DBs |
|
LinkDB |
|
KCF data |
ATOM 73
1 C8y C 18.5662 -21.1520
2 C2x C 18.5662 -22.5363
3 C2y C 19.7649 -23.2284
4 N2x N 20.9639 -22.5363
5 C2y C 22.1627 -23.2284
6 C2x C 23.3616 -22.5363
7 N2x N 23.3616 -21.1520
8 C2y C 20.1232 -24.5656
9 C2y C 21.8045 -24.5656
10 C8y C 24.5408 -20.4598
11 C8x C 25.7398 -21.1520
12 C8y C 26.9386 -20.4598
13 O2a O 28.1375 -21.1520
14 C8y C 26.9386 -19.0755
15 C8x C 25.7398 -18.3833
16 C8y C 24.5408 -19.0755
17 C2x C 23.3421 -16.9989
18 N2x N 23.3421 -18.3833
19 C2y C 22.1432 -16.3068
20 N2x N 20.9443 -16.9989
21 C2y C 19.7454 -16.3068
22 C2x C 18.5467 -16.9989
23 C8y C 18.5467 -18.3833
24 C2y C 20.1037 -14.9696
25 C2y C 21.7849 -14.9696
26 C8y C 17.3672 -19.0755
27 C8y C 17.3673 -20.4598
28 N4x N 19.5255 -19.7082 #-
29 O2a O 28.1395 -18.3821
30 C1b C 29.3168 -19.0755
31 C1b C 30.5157 -18.3833
32 O2a O 31.7145 -19.0755
33 C1b C 32.9134 -18.3833
34 C1b C 34.1123 -19.0755
35 O2a O 35.3111 -18.3833
36 C1b C 36.5099 -19.0755
37 C1b C 37.7089 -18.3833
38 O2a O 38.9077 -19.0755
39 C1a C 40.1066 -18.3833
40 C1b C 29.3168 -20.4598
41 C1b C 30.5157 -21.1520
42 O2a O 31.7145 -20.4598
43 C1b C 32.9134 -21.1520
44 C1b C 34.1123 -20.4598
45 O2a O 35.3111 -21.1520
46 C1b C 36.5099 -20.4598
47 C1b C 37.7089 -21.1520
48 O2a O 38.9077 -20.4598
49 C1a C 40.1066 -21.1520
50 C1b C 16.1906 -18.3833
51 C1a C 14.9917 -19.0755
52 C1b C 16.1906 -21.1520
53 C1a C 14.9917 -20.4598
54 C1b C 19.0323 -14.0975
55 C1b C 17.7293 -14.5654
56 C1b C 16.6727 -13.6712
57 O1a O 15.3699 -14.1392
58 C1a C 22.6292 -13.8691
59 C1b C 19.1223 -25.5345
60 C1b C 17.7807 -25.1927
61 C1b C 16.8141 -26.1835
62 O1a O 15.4725 -25.8418
63 C1a C 22.6678 -25.6912
64 Z Gd 21.0579 -19.8368 #3+
65 O6a O 16.9050 -16.5837 #-
66 C6a C 15.5206 -16.5837
67 C1a C 14.8284 -15.3848
68 O6a O 14.8284 -17.7825
69 C6a C 15.7283 -23.2284
70 O6a O 17.1126 -23.2284 #-
71 C1a C 15.0361 -22.0296
72 O6a O 15.0361 -24.4273
73 O0 O 30.8700 -24.4300
BOND 73
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 2
5 5 6 1
6 6 7 2
7 3 8 1
8 5 9 1
9 8 9 2
10 7 10 1
11 10 11 2
12 11 12 1
13 12 13 1
14 12 14 2
15 14 15 1
16 15 16 2
17 10 16 1
18 17 18 2
19 16 18 1
20 17 19 1
21 19 20 2
22 20 21 1
23 21 22 2
24 22 23 1
25 21 24 1
26 19 25 1
27 24 25 2
28 23 26 2
29 26 27 1
30 1 27 2
31 23 28 1
32 1 28 1
33 14 29 1
34 29 30 1
35 30 31 1
36 31 32 1
37 32 33 1
38 33 34 1
39 34 35 1
40 35 36 1
41 36 37 1
42 37 38 1
43 38 39 1
44 13 40 1
45 40 41 1
46 41 42 1
47 42 43 1
48 43 44 1
49 44 45 1
50 45 46 1
51 46 47 1
52 47 48 1
53 48 49 1
54 26 50 1
55 50 51 1
56 27 52 1
57 52 53 1
58 24 54 1
59 54 55 1
60 55 56 1
61 56 57 1
62 25 58 1
63 8 59 1
64 59 60 1
65 60 61 1
66 61 62 1
67 9 63 1
68 65 66 1
69 66 67 1
70 66 68 2
71 69 70 1
72 69 71 1
73 69 72 2
BRACKET 1 28.9800 -25.0600 28.9800 -23.8000
1 31.5700 -23.8000 31.5700 -25.0600
1 x
ORIGINAL 1 73
REPEAT 1
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