COMPOUND: C20873
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Entry
C20873 Compound
Name
UDPMurNAc(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ser);
UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-serine;
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-serine
Formula
C40H65N9O27P2
Exact mass
1165.3465
Mol weight
1165.9357
Structure
Mol file
KCF file
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Pathway
map01502
Vancomycin resistance
Other DBs
PubChem:
254741339
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KCF data
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ATOM 78
1 C1y C 19.9500 -13.5800
2 C1y C 19.9500 -14.9800
3 O2x O 18.7600 -12.8800
4 O2b O 21.1400 -12.8800
5 C1y C 18.7600 -15.6800
6 N1b N 21.1400 -15.6800
7 C1y C 17.5700 -13.5800
8 P1b P 22.5400 -12.8800
9 C1y C 17.5700 -14.9800
10 O2a O 18.7600 -17.0800
11 C5a C 21.1400 -17.0800
12 C1b C 16.3100 -12.8800
13 O2c O 23.9400 -12.8800
14 O1c O 22.5400 -11.4800
15 O1c O 22.5400 -14.2800
16 O1a O 16.3100 -15.6800
17 C1c C 17.5000 -17.7800
18 C1a C 19.9500 -17.7800
19 O5a O 22.4000 -17.7800
20 O1a O 16.3100 -11.4800
21 P1b P 25.3400 -12.8800
22 C5a C 17.5000 -19.1800
23 C1a C 16.3100 -16.7300
24 O2b O 26.7400 -12.8800
25 O1c O 25.3400 -11.4800
26 O1c O 25.3400 -14.2800
27 N1b N 16.3100 -19.8800
28 O5a O 18.7600 -19.8800
29 C1b C 27.0900 -14.2100
30 C1c C 15.1200 -19.1100
31 C1y C 28.3500 -14.9100
32 C5a C 13.9300 -19.8100
33 C1a C 15.1200 -17.7800
34 O2x O 29.4700 -14.0700
35 C1y C 28.7700 -16.2400
36 N1b N 12.6700 -19.1100
37 O5a O 13.8600 -21.2100
38 C1y C 30.5900 -14.9100
39 C1y C 30.1700 -16.2400
40 O1a O 28.0700 -17.4300
41 C1c C 11.4800 -19.8100
42 N4y N 31.9200 -14.0000
43 O1a O 30.8000 -17.4300
44 C1b C 10.2900 -19.1100
45 C6a C 11.4800 -21.2100
46 C8y C 33.1800 -13.2300
47 C8x C 30.7300 -13.2300
48 C1b C 9.0300 -19.8100
49 O6a O 10.2200 -21.9100
50 O6a O 12.6700 -21.9100
51 N4x N 33.1800 -11.9000
52 O5x O 34.3700 -13.9300
53 C8x C 30.7300 -11.9000
54 C5a C 7.8400 -19.1100
55 C8y C 31.9200 -11.1300
56 N1b N 6.6500 -19.8100
57 O5a O 7.8400 -17.7100
58 O5x O 31.9200 -9.7300
59 C1c C 5.3900 -20.5100
60 C1b C 4.2000 -19.8100
61 C5a C 5.3900 -21.9100
62 C1b C 4.5500 -18.4800
63 N1b N 6.5800 -22.6100
64 O5a O 4.2000 -22.6100
65 C1b C 3.5700 -17.5000
66 C1b C 3.9200 -16.1000
67 N1a N 2.9400 -15.1200
68 O6a O 12.6700 -24.7100
69 C6a C 11.4100 -24.0100
70 C1c C 10.2200 -24.7100
71 N1b N 9.0300 -24.0100
72 C5a C 7.7700 -24.7100
73 C1c C 6.5800 -24.0100
74 C1a C 5.3900 -24.7100
75 O5a O 7.7700 -26.1100
76 C1b C 10.2200 -26.1100
77 O1a O 11.4100 -26.8100
78 O6a O 11.4100 -22.6100
BOND 80
1 1 2 1
2 1 3 1
3 1 4 1 #Down
4 2 5 1
5 2 6 1 #Down
6 3 7 1
7 4 8 1
8 5 9 1
9 5 10 1 #Up
10 6 11 1
11 7 12 1 #Up
12 8 13 1
13 8 14 1
14 8 15 2
15 9 16 1 #Down
16 10 17 1
17 11 18 1
18 11 19 2
19 12 20 1
20 13 21 1
21 17 22 1
22 17 23 1 #Up
23 21 24 1
24 21 25 1
25 21 26 2
26 22 27 1
27 22 28 2
28 24 29 1
29 30 27 1 #Down
30 31 29 1 #Up
31 30 32 1
32 30 33 1
33 31 34 1
34 31 35 1
35 32 36 1
36 32 37 2
37 34 38 1
38 35 39 1
39 35 40 1 #Down
40 41 36 1 #Up
41 38 42 1 #Up
42 39 43 1 #Down
43 41 44 1
44 41 45 1
45 42 46 1
46 42 47 1
47 44 48 1
48 45 49 1
49 45 50 2
50 46 51 1
51 46 52 2
52 47 53 2
53 48 54 1
54 51 55 1
55 54 56 1
56 54 57 2
57 55 58 2
58 59 56 1 #Down
59 59 60 1
60 59 61 1
61 60 62 1
62 61 63 1
63 61 64 2
64 62 65 1
65 65 66 1
66 66 67 1
67 7 9 1
68 38 39 1
69 53 55 1
70 68 69 1
71 69 70 1
72 70 71 1 #Up
73 71 72 1
74 72 73 1
75 73 74 1
76 73 63 1 #Up
77 72 75 2
78 70 76 1
79 76 77 1
80 69 78 2
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