Showing NP-Card for [D-Asp3,Mdha-GSH7]MC-RR (NP0020833)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:11:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:34:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020833 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Asp3,Mdha-GSH7]MC-RR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Asp3,Mdha-GSH7]MC-RR is found in Planktothrix prolifica and Planktothrix prolifica NIVA-CYA 544. It was first documented in 2005 (PMID: 16328657). Based on a literature review a small amount of articles have been published on [D-Asp3,Mdha-GSH7]MC-RR (PMID: 31731697) (PMID: 27453259) (PMID: 24351711) (PMID: 18939865). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020833 ([D-Asp3,Mdha-GSH7]MC-RR)
Mrv1652307042107543D
183184 0 0 0 0 999 V2000
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M END
3D MOL for NP0020833 ([D-Asp3,Mdha-GSH7]MC-RR)
RDKit 3D
183184 0 0 0 0 0 0 0 0999 V2000
-11.4317 -5.1738 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0981 2.0121 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3609 2.9077 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4594 4.6101 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9755 5.7404 1.4564 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2472 4.8426 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0331 3.9857 0.5463 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8554 3.8875 2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1045 4.3158 2.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 3.2376 2.7078 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 4.6097 -0.1785 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3710 4.2666 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 4.0173 -1.6121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4820 4.1364 0.5938 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8225 5.4785 1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2340 6.4851 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5373 7.7768 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9308 8.8402 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.7822 9.7065 0.2628 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.7659 3.0016 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 3.4744 0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6713 1.6578 1.0052 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3240 1.8835 2.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 0.8676 0.3308 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9085 -0.3723 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3172 -0.5794 -1.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7318 -1.4880 0.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5041 -1.9815 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5779 -0.6935 -1.6992 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9693 -0.3208 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9139 -1.4615 -0.5955 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0323 -1.2204 0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3270 -2.2422 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6458 -3.2882 1.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4271 -2.0473 2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9396 -3.2758 2.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5789 -4.2330 1.9367 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6731 -4.6879 0.9274 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1007 -5.4216 2.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6819 -6.5546 2.3408 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0182 -5.2245 3.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5007 -1.8173 -1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5922 -2.5226 -1.7982 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0442 -1.4981 -3.1875 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8102 -1.9788 -4.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8348 -3.4534 -4.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2431 -4.0765 -3.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.0354 -2.5626 0.8526 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7094 -3.8706 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8344 -2.5281 1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8211 -3.1158 2.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5599 -1.8909 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7912 -2.8542 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6950 -2.4520 0.2539 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.3027 3.4096 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0541 5.9113 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7254 5.3036 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4822 6.6431 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1911 6.1576 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3606 7.6136 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 8.0400 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0300 10.5536 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2422 11.7817 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9954 9.4961 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5657 9.8736 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7965 4.1959 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6373 1.1051 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3267 1.4090 2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2480 2.9478 2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0379 1.3199 3.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 1.2859 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5395 -1.1025 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0530 -2.9247 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7760 -2.2342 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6966 0.0677 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5303 0.5417 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3962 -2.3717 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5463 -0.3289 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2893 -1.5209 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1609 -1.3095 3.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7219 -3.0027 3.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0870 -3.7987 3.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4593 -3.7323 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3188 -5.6388 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1386 -4.6396 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8208 -4.5997 3.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2086 -0.9365 -3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8660 -1.6368 -4.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4177 -1.5517 -5.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0235 -4.8465 -5.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3304 -4.6134 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7850 -3.6885 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6757 -4.2976 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8949 -1.7750 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6375 -0.9001 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8227 -3.8752 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 -2.8979 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7322 -1.4144 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0691 0.2155 -3.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 1 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 3
27 28 1 0
27 29 1 0
22 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
34 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 2 3
46 47 1 0
46 48 1 0
41 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
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63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 2 0
69 71 1 0
61 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
75 76 1 0
76 77 2 0
76 78 1 0
57 79 1 0
79 80 1 0
79 81 1 0
81 82 2 0
81 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
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86 88 1 0
85 89 1 0
89 90 1 0
90 91 2 0
90 92 1 0
92 93 1 0
10 5 1 0
92 18 1 0
1 94 1 0
1 95 1 0
1 96 1 0
3 97 1 1
4 98 1 0
4 99 1 0
6100 1 0
7101 1 0
8102 1 0
9103 1 0
10104 1 0
11105 1 6
12106 1 0
12107 1 0
12108 1 0
13109 1 0
15110 1 0
15111 1 0
15112 1 0
16113 1 0
17114 1 0
18115 1 1
19116 1 0
22117 1 1
23118 1 0
23119 1 0
24120 1 0
24121 1 0
25122 1 0
25123 1 0
28124 1 0
28125 1 0
29126 1 0
29127 1 0
30128 1 0
33129 1 0
33130 1 0
34131 1 6
37132 1 0
38133 1 0
41134 1 1
42135 1 0
42136 1 0
43137 1 0
43138 1 0
44139 1 0
44140 1 0
47141 1 0
47142 1 0
48143 1 0
48144 1 0
49145 1 0
52146 1 1
53147 1 0
53148 1 0
53149 1 0
54150 1 0
57151 1 1
58152 1 0
58153 1 0
60154 1 0
60155 1 0
61156 1 1
62157 1 0
65158 1 0
65159 1 0
66160 1 0
66161 1 0
67162 1 6
68163 1 0
68164 1 0
71165 1 0
74166 1 0
75167 1 0
75168 1 0
78169 1 0
80170 1 0
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83173 1 0
83174 1 0
84175 1 0
84176 1 0
85177 1 1
88178 1 0
89179 1 0
92180 1 1
93181 1 0
93182 1 0
93183 1 0
M END
3D SDF for NP0020833 ([D-Asp3,Mdha-GSH7]MC-RR)
Mrv1652307042107543D
183184 0 0 0 0 999 V2000
-11.4317 -5.1738 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0589 -5.2967 -1.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4348 -4.0647 -0.8917 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8282 -4.0960 0.4707 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8914 -4.3341 1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5775 -3.2904 2.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5764 -3.5109 2.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8852 -4.7896 3.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2115 -5.8472 2.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2138 -5.6152 1.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4312 -3.7594 -1.9859 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1546 -3.6971 -3.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6326 -2.5782 -1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3063 -2.6915 -1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6932 -4.0333 -1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5195 -1.4804 -1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2247 -1.4473 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5053 -0.1421 -0.8114 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1983 0.9758 -1.3523 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4434 2.2256 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4967 3.2129 -1.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6086 2.3156 0.7081 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0981 2.0121 0.9980 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8721 3.0926 0.2214 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3609 2.9077 0.4202 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1648 3.8471 -0.2728 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8876 4.9377 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9235 5.7236 -1.4920 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5999 5.5122 -0.9170 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1979 3.4993 1.3991 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4594 4.6101 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9755 5.7404 1.4564 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2472 4.8426 0.3175 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0331 3.9857 0.5463 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8554 3.8875 2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1045 4.3158 2.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 3.2376 2.7078 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 4.6097 -0.1785 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3710 4.2666 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 4.0173 -1.6121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4820 4.1364 0.5938 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8225 5.4785 1.2301 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2340 6.4851 0.1735 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5373 7.7768 0.9369 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9308 8.8402 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0929 9.7500 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 10.7959 -1.1330 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 9.7065 0.2628 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7327 3.7789 -0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7659 3.0016 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 3.4744 0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6713 1.6578 1.0052 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3240 1.8835 2.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 0.8676 0.3308 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9085 -0.3723 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3172 -0.5794 -1.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7318 -1.4880 0.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5041 -1.9815 -1.0164 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5779 -0.6935 -1.6992 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9693 -0.3208 -0.6387 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9139 -1.4615 -0.5955 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0323 -1.2204 0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3270 -2.2422 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6458 -3.2882 1.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4271 -2.0473 2.2126 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9396 -3.2758 2.8866 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5789 -4.2330 1.9367 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6731 -4.6879 0.9274 N 0 0 2 0 0 0 0 0 0 0 0 0
13.1007 -5.4216 2.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6819 -6.5546 2.3408 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0182 -5.2245 3.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5007 -1.8173 -1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5922 -2.5226 -1.7982 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0442 -1.4981 -3.1875 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8102 -1.9788 -4.3455 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8348 -3.4534 -4.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2431 -4.0765 -3.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5249 -4.1678 -5.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0354 -2.5626 0.8526 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7094 -3.8706 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8344 -2.5281 1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8211 -3.1158 2.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5599 -1.8909 1.1576 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7912 -2.8542 0.2487 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6950 -2.4520 0.2539 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4301 -3.2819 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3591 -4.0526 0.9467 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0366 -3.1645 2.5838 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2499 -2.7063 -1.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8678 -1.7138 -1.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2329 -2.0696 -2.9852 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1137 -0.3202 -1.4367 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9717 0.5451 -2.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8250 -6.1968 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6681 -4.5631 -2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9055 -4.7867 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4007 -3.0915 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0688 -4.9035 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3506 -2.2926 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1281 -2.6999 3.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6617 -4.9525 4.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4820 -6.8437 3.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6993 -6.4501 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5267 -3.2440 -4.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0565 -3.0817 -3.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4661 -4.6975 -3.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0539 -1.6045 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1773 -4.6691 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6299 -4.0339 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8663 -4.4117 -2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0346 -0.5049 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6669 -2.3720 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3399 -0.1398 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5672 0.8461 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0829 1.4659 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3223 2.1001 2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3182 1.0588 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6972 3.0024 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6094 4.0937 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6004 2.9219 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6605 1.8764 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1390 5.5917 -2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4757 6.4380 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2826 6.2223 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9508 5.2304 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5721 3.4877 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4419 4.7831 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8585 5.9071 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2129 2.9440 0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8982 2.2132 2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2423 5.5365 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3027 3.4096 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0541 5.9113 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7254 5.3036 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4822 6.6431 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1911 6.1576 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3606 7.6136 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 8.0400 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0300 10.5536 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2422 11.7817 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9954 9.4961 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5657 9.8736 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7965 4.1959 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6373 1.1051 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3267 1.4090 2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2480 2.9478 2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0379 1.3199 3.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 1.2859 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5395 -1.1025 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0530 -2.9247 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7760 -2.2342 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6966 0.0677 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5303 0.5417 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3962 -2.3717 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5463 -0.3289 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2893 -1.5209 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1609 -1.3095 3.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7219 -3.0027 3.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0870 -3.7987 3.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4593 -3.7323 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3188 -5.6388 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1386 -4.6396 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8208 -4.5997 3.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2086 -0.9365 -3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8660 -1.6368 -4.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4177 -1.5517 -5.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0235 -4.8465 -5.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3304 -4.6134 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7850 -3.6885 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6757 -4.2976 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8949 -1.7750 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6375 -0.9001 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8227 -3.8752 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 -2.8979 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7322 -1.4144 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2994 -3.7247 2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1774 -3.7110 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3283 -0.0033 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8714 1.5928 -2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8297 0.4755 -3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0691 0.2155 -3.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
3 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
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14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
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20 21 2 0 0 0 0
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24 25 1 0 0 0 0
25 26 1 0 0 0 0
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27 28 1 0 0 0 0
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30 31 1 0 0 0 0
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34 38 1 0 0 0 0
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39 40 2 0 0 0 0
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42 43 1 0 0 0 0
43 44 1 0 0 0 0
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49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
61 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
57 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
86 88 1 0 0 0 0
85 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
10 5 1 0 0 0 0
92 18 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
3 97 1 1 0 0 0
4 98 1 0 0 0 0
4 99 1 0 0 0 0
6100 1 0 0 0 0
7101 1 0 0 0 0
8102 1 0 0 0 0
9103 1 0 0 0 0
10104 1 0 0 0 0
11105 1 6 0 0 0
12106 1 0 0 0 0
12107 1 0 0 0 0
12108 1 0 0 0 0
13109 1 0 0 0 0
15110 1 0 0 0 0
15111 1 0 0 0 0
15112 1 0 0 0 0
16113 1 0 0 0 0
17114 1 0 0 0 0
18115 1 1 0 0 0
19116 1 0 0 0 0
22117 1 1 0 0 0
23118 1 0 0 0 0
23119 1 0 0 0 0
24120 1 0 0 0 0
24121 1 0 0 0 0
25122 1 0 0 0 0
25123 1 0 0 0 0
28124 1 0 0 0 0
28125 1 0 0 0 0
29126 1 0 0 0 0
29127 1 0 0 0 0
30128 1 0 0 0 0
33129 1 0 0 0 0
33130 1 0 0 0 0
34131 1 6 0 0 0
37132 1 0 0 0 0
38133 1 0 0 0 0
41134 1 1 0 0 0
42135 1 0 0 0 0
42136 1 0 0 0 0
43137 1 0 0 0 0
43138 1 0 0 0 0
44139 1 0 0 0 0
44140 1 0 0 0 0
47141 1 0 0 0 0
47142 1 0 0 0 0
48143 1 0 0 0 0
48144 1 0 0 0 0
49145 1 0 0 0 0
52146 1 1 0 0 0
53147 1 0 0 0 0
53148 1 0 0 0 0
53149 1 0 0 0 0
54150 1 0 0 0 0
57151 1 1 0 0 0
58152 1 0 0 0 0
58153 1 0 0 0 0
60154 1 0 0 0 0
60155 1 0 0 0 0
61156 1 1 0 0 0
62157 1 0 0 0 0
65158 1 0 0 0 0
65159 1 0 0 0 0
66160 1 0 0 0 0
66161 1 0 0 0 0
67162 1 6 0 0 0
68163 1 0 0 0 0
68164 1 0 0 0 0
71165 1 0 0 0 0
74166 1 0 0 0 0
75167 1 0 0 0 0
75168 1 0 0 0 0
78169 1 0 0 0 0
80170 1 0 0 0 0
80171 1 0 0 0 0
80172 1 0 0 0 0
83173 1 0 0 0 0
83174 1 0 0 0 0
84175 1 0 0 0 0
84176 1 0 0 0 0
85177 1 1 0 0 0
88178 1 0 0 0 0
89179 1 0 0 0 0
92180 1 1 0 0 0
93181 1 0 0 0 0
93182 1 0 0 0 0
93183 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020833
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H])C([H])([H])SC([H])([H])[C@]1([H])N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H90N16O18S/c1-30(24-31(2)43(92-6)25-34-12-8-7-9-13-34)16-18-36-32(3)48(80)72-39(55(88)89)19-21-46(77)74(5)42(29-93-28-41(50(82)66-27-47(78)79)69-44(75)20-17-35(59)54(86)87)53(85)67-33(4)49(81)71-38(15-11-23-65-58(62)63)52(84)73-40(56(90)91)26-45(76)68-37(51(83)70-36)14-10-22-64-57(60)61/h7-9,12-13,16,18,24,31-33,35-43H,10-11,14-15,17,19-23,25-29,59H2,1-6H3,(H,66,82)(H,67,85)(H,68,76)(H,69,75)(H,70,83)(H,71,81)(H,72,80)(H,73,84)(H,78,79)(H,86,87)(H,88,89)(H,90,91)(H4,60,61,64)(H4,62,63,65)/b18-16+,30-24+/t31-,32-,33+,35-,36-,37-,38-,39+,40+,41-,42-,43-/m0/s1
> <INCHI_KEY>
PXEOFGCLNPSOIR-AJXKSCHMSA-N
> <FORMULA>
C58H90N16O18S
> <MOLECULAR_WEIGHT>
1331.51
> <EXACT_MASS>
1330.633971296
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
138.95091992891588
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5R,8S,11R,15S,18S,19S,22R)-2-({[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}methyl)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
-1.35
> <JCHEM_LOGP>
-11.1521110180589
> <ALOGPS_LOGS>
-4.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.8020503034105997
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7697455447711299
> <JCHEM_PKA_STRONGEST_BASIC>
11.166564800762217
> <JCHEM_POLAR_SURFACE_AREA>
566.3599999999999
> <JCHEM_REFRACTIVITY>
334.9991000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.70e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R,8S,11R,15S,18S,19S,22R)-2-({[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}methyl)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020833 ([D-Asp3,Mdha-GSH7]MC-RR)
RDKit 3D
183184 0 0 0 0 0 0 0 0999 V2000
-11.4317 -5.1738 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0589 -5.2967 -1.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4348 -4.0647 -0.8917 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8282 -4.0960 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8914 -4.3341 1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5775 -3.2904 2.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5764 -3.5109 2.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8852 -4.7896 3.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2115 -5.8472 2.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2138 -5.6152 1.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4312 -3.7594 -1.9859 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1546 -3.6971 -3.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6326 -2.5782 -1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3063 -2.6915 -1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6932 -4.0333 -1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5195 -1.4804 -1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2247 -1.4473 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5053 -0.1421 -0.8114 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1983 0.9758 -1.3523 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4434 2.2256 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4967 3.2129 -1.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6086 2.3156 0.7081 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0981 2.0121 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8721 3.0926 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3609 2.9077 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1648 3.8471 -0.2728 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8876 4.9377 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9235 5.7236 -1.4920 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5999 5.5122 -0.9170 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1979 3.4993 1.3991 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4594 4.6101 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9755 5.7404 1.4564 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2472 4.8426 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0331 3.9857 0.5463 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8554 3.8875 2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1045 4.3158 2.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 3.2376 2.7078 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 4.6097 -0.1785 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3710 4.2666 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 4.0173 -1.6121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4820 4.1364 0.5938 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8225 5.4785 1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2340 6.4851 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5373 7.7768 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9308 8.8402 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0929 9.7500 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 10.7959 -1.1330 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 9.7065 0.2628 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7327 3.7789 -0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7659 3.0016 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 3.4744 0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6713 1.6578 1.0052 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3240 1.8835 2.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 0.8676 0.3308 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9085 -0.3723 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0020833 ([D-Asp3,Mdha-GSH7]MC-RR)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -11.432 -5.174 -1.328 0.00 0.00 C+0 HETATM 2 O UNK 0 -10.059 -5.297 -1.123 0.00 0.00 O+0 HETATM 3 C UNK 0 -9.435 -4.065 -0.892 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.828 -4.096 0.471 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.891 -4.334 1.471 0.00 0.00 C+0 HETATM 6 C UNK 0 -10.578 -3.290 2.040 0.00 0.00 C+0 HETATM 7 C UNK 0 -11.576 -3.511 2.993 0.00 0.00 C+0 HETATM 8 C UNK 0 -11.885 -4.790 3.373 0.00 0.00 C+0 HETATM 9 C UNK 0 -11.211 -5.847 2.816 0.00 0.00 C+0 HETATM 10 C UNK 0 -10.214 -5.615 1.864 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.431 -3.759 -1.986 0.00 0.00 C+0 HETATM 12 C UNK 0 -9.155 -3.697 -3.333 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.633 -2.578 -1.724 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.306 -2.692 -1.544 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.693 -4.033 -1.619 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.519 -1.480 -1.278 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.225 -1.447 -1.080 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.505 -0.142 -0.811 0.00 0.00 C+0 HETATM 19 N UNK 0 -4.198 0.976 -1.352 0.00 0.00 N+0 HETATM 20 C UNK 0 -4.443 2.226 -0.714 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.497 3.213 -1.523 0.00 0.00 O+0 HETATM 22 C UNK 0 -4.609 2.316 0.708 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.098 2.012 0.998 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.872 3.093 0.221 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.361 2.908 0.420 0.00 0.00 C+0 HETATM 26 N UNK 0 -9.165 3.847 -0.273 0.00 0.00 N+0 HETATM 27 C UNK 0 -8.888 4.938 -0.841 0.00 0.00 C+0 HETATM 28 N UNK 0 -9.924 5.724 -1.492 0.00 0.00 N+0 HETATM 29 N UNK 0 -7.600 5.512 -0.917 0.00 0.00 N+0 HETATM 30 N UNK 0 -4.198 3.499 1.399 0.00 0.00 N+0 HETATM 31 C UNK 0 -3.459 4.610 1.042 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.975 5.740 1.456 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.247 4.843 0.318 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.033 3.986 0.546 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.855 3.888 2.005 0.00 0.00 C+0 HETATM 36 O UNK 0 0.105 4.316 2.672 0.00 0.00 O+0 HETATM 37 O UNK 0 -1.888 3.238 2.708 0.00 0.00 O+0 HETATM 38 N UNK 0 0.041 4.610 -0.179 0.00 0.00 N+0 HETATM 39 C UNK 0 1.371 4.267 -0.379 0.00 0.00 C+0 HETATM 40 O UNK 0 1.720 4.017 -1.612 0.00 0.00 O+0 HETATM 41 C UNK 0 2.482 4.136 0.594 0.00 0.00 C+0 HETATM 42 C UNK 0 2.822 5.479 1.230 0.00 0.00 C+0 HETATM 43 C UNK 0 3.234 6.485 0.174 0.00 0.00 C+0 HETATM 44 C UNK 0 3.537 7.777 0.937 0.00 0.00 C+0 HETATM 45 N UNK 0 3.931 8.840 0.053 0.00 0.00 N+0 HETATM 46 C UNK 0 3.093 9.750 -0.262 0.00 0.00 C+0 HETATM 47 N UNK 0 3.483 10.796 -1.133 0.00 0.00 N+0 HETATM 48 N UNK 0 1.782 9.707 0.263 0.00 0.00 N+0 HETATM 49 N UNK 0 3.733 3.779 -0.105 0.00 0.00 N+0 HETATM 50 C UNK 0 4.766 3.002 0.379 0.00 0.00 C+0 HETATM 51 O UNK 0 5.955 3.474 0.288 0.00 0.00 O+0 HETATM 52 C UNK 0 4.671 1.658 1.005 0.00 0.00 C+0 HETATM 53 C UNK 0 4.324 1.884 2.467 0.00 0.00 C+0 HETATM 54 N UNK 0 3.677 0.868 0.331 0.00 0.00 N+0 HETATM 55 C UNK 0 3.909 -0.372 -0.264 0.00 0.00 C+0 HETATM 56 O UNK 0 3.317 -0.579 -1.393 0.00 0.00 O+0 HETATM 57 C UNK 0 4.732 -1.488 0.204 0.00 0.00 C+0 HETATM 58 C UNK 0 5.504 -1.982 -1.016 0.00 0.00 C+0 HETATM 59 S UNK 0 6.578 -0.694 -1.699 0.00 0.00 S+0 HETATM 60 C UNK 0 7.969 -0.321 -0.639 0.00 0.00 C+0 HETATM 61 C UNK 0 8.914 -1.462 -0.596 0.00 0.00 C+0 HETATM 62 N UNK 0 10.032 -1.220 0.328 0.00 0.00 N+0 HETATM 63 C UNK 0 10.327 -2.242 1.273 0.00 0.00 C+0 HETATM 64 O UNK 0 9.646 -3.288 1.287 0.00 0.00 O+0 HETATM 65 C UNK 0 11.427 -2.047 2.213 0.00 0.00 C+0 HETATM 66 C UNK 0 11.940 -3.276 2.887 0.00 0.00 C+0 HETATM 67 C UNK 0 12.579 -4.233 1.937 0.00 0.00 C+0 HETATM 68 N UNK 0 11.673 -4.688 0.927 0.00 0.00 N+0 HETATM 69 C UNK 0 13.101 -5.422 2.672 0.00 0.00 C+0 HETATM 70 O UNK 0 12.682 -6.555 2.341 0.00 0.00 O+0 HETATM 71 O UNK 0 14.018 -5.224 3.681 0.00 0.00 O+0 HETATM 72 C UNK 0 9.501 -1.817 -1.921 0.00 0.00 C+0 HETATM 73 O UNK 0 10.592 -2.523 -1.798 0.00 0.00 O+0 HETATM 74 N UNK 0 9.044 -1.498 -3.188 0.00 0.00 N+0 HETATM 75 C UNK 0 9.810 -1.979 -4.346 0.00 0.00 C+0 HETATM 76 C UNK 0 9.835 -3.453 -4.307 0.00 0.00 C+0 HETATM 77 O UNK 0 9.243 -4.077 -3.393 0.00 0.00 O+0 HETATM 78 O UNK 0 10.525 -4.168 -5.297 0.00 0.00 O+0 HETATM 79 N UNK 0 4.035 -2.563 0.853 0.00 0.00 N+0 HETATM 80 C UNK 0 4.709 -3.871 0.743 0.00 0.00 C+0 HETATM 81 C UNK 0 2.834 -2.528 1.572 0.00 0.00 C+0 HETATM 82 O UNK 0 2.821 -3.116 2.726 0.00 0.00 O+0 HETATM 83 C UNK 0 1.560 -1.891 1.158 0.00 0.00 C+0 HETATM 84 C UNK 0 0.791 -2.854 0.249 0.00 0.00 C+0 HETATM 85 C UNK 0 -0.695 -2.452 0.254 0.00 0.00 C+0 HETATM 86 C UNK 0 -1.430 -3.282 1.258 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.359 -4.053 0.947 0.00 0.00 O+0 HETATM 88 O UNK 0 -1.037 -3.164 2.584 0.00 0.00 O+0 HETATM 89 N UNK 0 -1.250 -2.706 -1.033 0.00 0.00 N+0 HETATM 90 C UNK 0 -1.868 -1.714 -1.834 0.00 0.00 C+0 HETATM 91 O UNK 0 -2.233 -2.070 -2.985 0.00 0.00 O+0 HETATM 92 C UNK 0 -2.114 -0.320 -1.437 0.00 0.00 C+0 HETATM 93 C UNK 0 -1.972 0.545 -2.672 0.00 0.00 C+0 HETATM 94 H UNK 0 -11.825 -6.197 -1.500 0.00 0.00 H+0 HETATM 95 H UNK 0 -11.668 -4.563 -2.207 0.00 0.00 H+0 HETATM 96 H UNK 0 -11.906 -4.787 -0.410 0.00 0.00 H+0 HETATM 97 H UNK 0 -10.225 -3.307 -0.935 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.401 -3.091 0.688 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.069 -4.904 0.571 0.00 0.00 H+0 HETATM 100 H UNK 0 -10.351 -2.293 1.757 0.00 0.00 H+0 HETATM 101 H UNK 0 -12.128 -2.700 3.453 0.00 0.00 H+0 HETATM 102 H UNK 0 -12.662 -4.952 4.114 0.00 0.00 H+0 HETATM 103 H UNK 0 -11.482 -6.844 3.142 0.00 0.00 H+0 HETATM 104 H UNK 0 -9.699 -6.450 1.439 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.782 -4.653 -2.056 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.527 -3.244 -4.111 0.00 0.00 H+0 HETATM 107 H UNK 0 -10.056 -3.082 -3.182 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.466 -4.697 -3.677 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.054 -1.605 -1.668 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.177 -4.669 -0.846 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.630 -4.034 -1.388 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.866 -4.412 -2.651 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.035 -0.505 -1.241 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.667 -2.372 -1.114 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.340 -0.140 0.272 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.567 0.846 -2.348 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.083 1.466 1.231 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.322 2.100 2.061 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.318 1.059 0.518 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.697 3.002 -0.854 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.609 4.094 0.626 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.600 2.922 1.507 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.661 1.876 0.048 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.139 5.592 -2.502 0.00 0.00 H+0 HETATM 125 H UNK 0 -10.476 6.438 -0.977 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.283 6.222 -0.229 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.951 5.230 -1.671 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.572 3.488 2.410 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.442 4.783 -0.795 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.859 5.907 0.427 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.213 2.944 0.197 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.898 2.213 2.600 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.242 5.537 -0.687 0.00 0.00 H+0 HETATM 134 H UNK 0 2.303 3.410 1.393 0.00 0.00 H+0 HETATM 135 H UNK 0 2.054 5.911 1.849 0.00 0.00 H+0 HETATM 136 H UNK 0 3.725 5.304 1.861 0.00 0.00 H+0 HETATM 137 H UNK 0 2.482 6.643 -0.602 0.00 0.00 H+0 HETATM 138 H UNK 0 4.191 6.158 -0.283 0.00 0.00 H+0 HETATM 139 H UNK 0 4.361 7.614 1.658 0.00 0.00 H+0 HETATM 140 H UNK 0 2.646 8.040 1.564 0.00 0.00 H+0 HETATM 141 H UNK 0 4.030 10.554 -1.982 0.00 0.00 H+0 HETATM 142 H UNK 0 3.242 11.782 -0.953 0.00 0.00 H+0 HETATM 143 H UNK 0 0.995 9.496 -0.384 0.00 0.00 H+0 HETATM 144 H UNK 0 1.566 9.874 1.259 0.00 0.00 H+0 HETATM 145 H UNK 0 3.797 4.196 -1.082 0.00 0.00 H+0 HETATM 146 H UNK 0 5.637 1.105 0.939 0.00 0.00 H+0 HETATM 147 H UNK 0 3.327 1.409 2.629 0.00 0.00 H+0 HETATM 148 H UNK 0 4.248 2.948 2.740 0.00 0.00 H+0 HETATM 149 H UNK 0 5.038 1.320 3.086 0.00 0.00 H+0 HETATM 150 H UNK 0 2.695 1.286 0.297 0.00 0.00 H+0 HETATM 151 H UNK 0 5.540 -1.103 0.899 0.00 0.00 H+0 HETATM 152 H UNK 0 6.053 -2.925 -0.828 0.00 0.00 H+0 HETATM 153 H UNK 0 4.776 -2.234 -1.845 0.00 0.00 H+0 HETATM 154 H UNK 0 7.697 0.068 0.360 0.00 0.00 H+0 HETATM 155 H UNK 0 8.530 0.542 -1.116 0.00 0.00 H+0 HETATM 156 H UNK 0 8.396 -2.372 -0.256 0.00 0.00 H+0 HETATM 157 H UNK 0 10.546 -0.329 0.245 0.00 0.00 H+0 HETATM 158 H UNK 0 12.289 -1.521 1.695 0.00 0.00 H+0 HETATM 159 H UNK 0 11.161 -1.310 3.026 0.00 0.00 H+0 HETATM 160 H UNK 0 12.722 -3.003 3.641 0.00 0.00 H+0 HETATM 161 H UNK 0 11.087 -3.799 3.394 0.00 0.00 H+0 HETATM 162 H UNK 0 13.459 -3.732 1.432 0.00 0.00 H+0 HETATM 163 H UNK 0 11.319 -5.639 1.112 0.00 0.00 H+0 HETATM 164 H UNK 0 12.139 -4.640 -0.003 0.00 0.00 H+0 HETATM 165 H UNK 0 14.821 -4.600 3.537 0.00 0.00 H+0 HETATM 166 H UNK 0 8.209 -0.937 -3.380 0.00 0.00 H+0 HETATM 167 H UNK 0 10.866 -1.637 -4.261 0.00 0.00 H+0 HETATM 168 H UNK 0 9.418 -1.552 -5.277 0.00 0.00 H+0 HETATM 169 H UNK 0 10.024 -4.846 -5.829 0.00 0.00 H+0 HETATM 170 H UNK 0 4.330 -4.613 1.442 0.00 0.00 H+0 HETATM 171 H UNK 0 5.785 -3.688 1.021 0.00 0.00 H+0 HETATM 172 H UNK 0 4.676 -4.298 -0.255 0.00 0.00 H+0 HETATM 173 H UNK 0 0.895 -1.775 2.047 0.00 0.00 H+0 HETATM 174 H UNK 0 1.638 -0.900 0.730 0.00 0.00 H+0 HETATM 175 H UNK 0 0.823 -3.875 0.679 0.00 0.00 H+0 HETATM 176 H UNK 0 1.190 -2.898 -0.767 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.732 -1.414 0.596 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.299 -3.725 2.955 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.177 -3.711 -1.378 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.328 -0.003 -0.729 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.871 1.593 -2.335 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.830 0.476 -3.345 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.069 0.216 -3.226 0.00 0.00 H+0 CONECT 1 2 94 95 96 CONECT 2 1 3 CONECT 3 2 4 11 97 CONECT 4 3 5 98 99 CONECT 5 4 6 10 CONECT 6 5 7 100 CONECT 7 6 8 101 CONECT 8 7 9 102 CONECT 9 8 10 103 CONECT 10 9 5 104 CONECT 11 3 12 13 105 CONECT 12 11 106 107 108 CONECT 13 11 14 109 CONECT 14 13 15 16 CONECT 15 14 110 111 112 CONECT 16 14 17 113 CONECT 17 16 18 114 CONECT 18 17 19 92 115 CONECT 19 18 20 116 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 30 117 CONECT 23 22 24 118 119 CONECT 24 23 25 120 121 CONECT 25 24 26 122 123 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 124 125 CONECT 29 27 126 127 CONECT 30 22 31 128 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 129 130 CONECT 34 33 35 38 131 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 132 CONECT 38 34 39 133 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 49 134 CONECT 42 41 43 135 136 CONECT 43 42 44 137 138 CONECT 44 43 45 139 140 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 141 142 CONECT 48 46 143 144 CONECT 49 41 50 145 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 54 146 CONECT 53 52 147 148 149 CONECT 54 52 55 150 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 79 151 CONECT 58 57 59 152 153 CONECT 59 58 60 CONECT 60 59 61 154 155 CONECT 61 60 62 72 156 CONECT 62 61 63 157 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 158 159 CONECT 66 65 67 160 161 CONECT 67 66 68 69 162 CONECT 68 67 163 164 CONECT 69 67 70 71 CONECT 70 69 CONECT 71 69 165 CONECT 72 61 73 74 CONECT 73 72 CONECT 74 72 75 166 CONECT 75 74 76 167 168 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 169 CONECT 79 57 80 81 CONECT 80 79 170 171 172 CONECT 81 79 82 83 CONECT 82 81 CONECT 83 81 84 173 174 CONECT 84 83 85 175 176 CONECT 85 84 86 89 177 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 178 CONECT 89 85 90 179 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 18 180 CONECT 93 92 181 182 183 CONECT 94 1 CONECT 95 1 CONECT 96 1 CONECT 97 3 CONECT 98 4 CONECT 99 4 CONECT 100 6 CONECT 101 7 CONECT 102 8 CONECT 103 9 CONECT 104 10 CONECT 105 11 CONECT 106 12 CONECT 107 12 CONECT 108 12 CONECT 109 13 CONECT 110 15 CONECT 111 15 CONECT 112 15 CONECT 113 16 CONECT 114 17 CONECT 115 18 CONECT 116 19 CONECT 117 22 CONECT 118 23 CONECT 119 23 CONECT 120 24 CONECT 121 24 CONECT 122 25 CONECT 123 25 CONECT 124 28 CONECT 125 28 CONECT 126 29 CONECT 127 29 CONECT 128 30 CONECT 129 33 CONECT 130 33 CONECT 131 34 CONECT 132 37 CONECT 133 38 CONECT 134 41 CONECT 135 42 CONECT 136 42 CONECT 137 43 CONECT 138 43 CONECT 139 44 CONECT 140 44 CONECT 141 47 CONECT 142 47 CONECT 143 48 CONECT 144 48 CONECT 145 49 CONECT 146 52 CONECT 147 53 CONECT 148 53 CONECT 149 53 CONECT 150 54 CONECT 151 57 CONECT 152 58 CONECT 153 58 CONECT 154 60 CONECT 155 60 CONECT 156 61 CONECT 157 62 CONECT 158 65 CONECT 159 65 CONECT 160 66 CONECT 161 66 CONECT 162 67 CONECT 163 68 CONECT 164 68 CONECT 165 71 CONECT 166 74 CONECT 167 75 CONECT 168 75 CONECT 169 78 CONECT 170 80 CONECT 171 80 CONECT 172 80 CONECT 173 83 CONECT 174 83 CONECT 175 84 CONECT 176 84 CONECT 177 85 CONECT 178 88 CONECT 179 89 CONECT 180 92 CONECT 181 93 CONECT 182 93 CONECT 183 93 MASTER 0 0 0 0 0 0 0 0 183 0 368 0 END SMILES for NP0020833 ([D-Asp3,Mdha-GSH7]MC-RR)[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H])C([H])([H])SC([H])([H])[C@]1([H])N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H] INCHI for NP0020833 ([D-Asp3,Mdha-GSH7]MC-RR)InChI=1S/C58H90N16O18S/c1-30(24-31(2)43(92-6)25-34-12-8-7-9-13-34)16-18-36-32(3)48(80)72-39(55(88)89)19-21-46(77)74(5)42(29-93-28-41(50(82)66-27-47(78)79)69-44(75)20-17-35(59)54(86)87)53(85)67-33(4)49(81)71-38(15-11-23-65-58(62)63)52(84)73-40(56(90)91)26-45(76)68-37(51(83)70-36)14-10-22-64-57(60)61/h7-9,12-13,16,18,24,31-33,35-43H,10-11,14-15,17,19-23,25-29,59H2,1-6H3,(H,66,82)(H,67,85)(H,68,76)(H,69,75)(H,70,83)(H,71,81)(H,72,80)(H,73,84)(H,78,79)(H,86,87)(H,88,89)(H,90,91)(H4,60,61,64)(H4,62,63,65)/b18-16+,30-24+/t31-,32-,33+,35-,36-,37-,38-,39+,40+,41-,42-,43-/m0/s1 3D Structure for NP0020833 ([D-Asp3,Mdha-GSH7]MC-RR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H90N16O18S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1331.5100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1330.63397 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,5R,8S,11R,15S,18S,19S,22R)-2-({[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}methyl)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,5R,8S,11R,15S,18S,19S,22R)-2-({[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}methyl)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)C(CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H90N16O18S/c1-30(24-31(2)43(92-6)25-34-12-8-7-9-13-34)16-18-36-32(3)48(80)72-39(55(88)89)19-21-46(77)74(5)42(29-93-28-41(50(82)66-27-47(78)79)69-44(75)20-17-35(59)54(86)87)53(85)67-33(4)49(81)71-38(15-11-23-65-58(62)63)52(84)73-40(56(90)91)26-45(76)68-37(51(83)70-36)14-10-22-64-57(60)61/h7-9,12-13,16,18,24,31-33,35-43H,10-11,14-15,17,19-23,25-29,59H2,1-6H3,(H,66,82)(H,67,85)(H,68,76)(H,69,75)(H,70,83)(H,71,81)(H,72,80)(H,73,84)(H,78,79)(H,86,87)(H,88,89)(H,90,91)(H4,60,61,64)(H4,62,63,65)/b18-16+,30-24+/t31-,32-,33+,35-,36-,37-,38-,39+,40+,41-,42?,43-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PXEOFGCLNPSOIR-AJXKSCHMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028908 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684920 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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