Showing NP-Card for MTC B (NP0011778)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:21:49 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:54 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011778 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | MTC B | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | MTC B belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. MTC B is found in Unknown-fungus sp. CBS 597.80. It was first documented in 2006 (PMID: 17014503). Based on a literature review very few articles have been published on MTC B (PMID: 23681727) (PMID: 19541445). | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011778 (MTC B)
Mrv1652307012121563D
290291 0 0 0 0 999 V2000
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M END
3D MOL for NP0011778 (MTC B)
RDKit 3D
290291 0 0 0 0 0 0 0 0999 V2000
1.7994 -9.2833 -5.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2473 5.3498 3.3160 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7556 5.5703 -3.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 9.1247 -2.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7579 7.5694 -3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5781 6.3550 -3.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7046 8.4758 -4.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 7.4252 -6.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7470 7.4442 -6.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6056 6.1872 -5.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2277 9.6221 -5.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 9.9937 -4.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2844 8.7613 -4.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6693 7.9632 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6637 9.8020 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6292 8.4208 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5853 8.1243 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8968 6.8623 3.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1432 7.9051 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1875 6.1084 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8087 7.2647 5.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3271 6.3809 5.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3249 8.1306 4.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 5.2099 3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1371 2.4781 3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2926 2.2775 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6951 0.6167 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8277 1.1388 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2334 -0.5805 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4495 -1.0265 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4510 -1.4865 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8080 -0.5022 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9411 0.7565 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1184 0.8616 -3.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1521 1.3527 -3.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0864 0.1670 -4.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1066 1.8812 -5.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9251 3.1805 -4.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0431 2.2208 -4.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7331 3.6094 -5.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5951 3.1222 -3.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4712 5.4970 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3137 6.0756 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8366 4.3841 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7496 5.0742 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2756 3.2487 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9432 4.2059 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7576 5.3506 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6529 3.5989 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 6.2473 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 5.0075 2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9802 5.2341 3.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0781 2.0496 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2490 2.6178 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 0.0868 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2210 1.1922 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5661 1.6634 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0536 0.2295 4.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7154 0.6035 6.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6512 -0.8456 5.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4518 -0.9107 5.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3559 0.9386 3.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1903 -0.4725 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5382 1.1541 2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1640 -0.4094 2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3234 -1.3775 2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9066 -2.2373 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5771 -2.5826 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4624 -3.8332 1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9022 -4.1975 3.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4807 -2.7076 6.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3958 -4.2666 6.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9148 -3.8534 5.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5437 -1.4753 3.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6514 -2.7491 3.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9674 -3.2499 2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4036 -0.6365 4.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4569 0.4912 6.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4132 -0.2107 8.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7550 -0.6777 7.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3508 1.0195 3.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5001 2.2660 4.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2407 3.5618 5.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9810 1.8547 5.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6008 2.2336 6.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6443 1.9248 4.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7387 0.6268 5.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4745 -1.3474 -6.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0672 -4.1723 -6.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2030 -3.4003 -4.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1148 -2.7943 -6.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2371 -3.7008 -7.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0850 -2.7077 -6.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8251 -2.0872 -8.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1071 -8.8846 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3786 -6.2257 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3799 -5.7213 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0784 -5.3930 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5089 -7.7963 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2696 -6.2050 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8611 -6.0732 -2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4830 -7.1930 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4624 -5.6365 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4635 -7.0887 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1410 -6.3395 3.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7495 -8.8288 2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1580 -9.1100 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3593 -7.5003 4.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9654 -8.4615 4.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5413 -9.3967 7.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2330 -9.4553 7.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0583 -4.7014 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9614 -3.7933 2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1246 -4.5487 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0466 -5.2464 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6687 -6.6863 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3708 -6.0694 3.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7456 -5.9562 4.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2762 -4.7266 6.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8585 -2.8270 7.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6231 -1.2324 7.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8171 -1.5383 4.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2418 -3.4285 3.5590 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
3 5 1 0
5 6 1 0
6 7 2 0
8 6 1 1
8 9 1 0
8 10 1 0
8 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
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25 23 1 6
25 26 1 0
25 27 1 0
25 28 1 0
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29 30 2 0
29 31 1 0
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33 35 1 0
31 36 1 0
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43 41 1 6
43 44 1 0
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46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
53 51 1 1
53 54 1 0
53 55 1 0
53 56 1 0
56 57 1 0
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57 59 1 0
59 60 1 0
60 61 1 0
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62 63 1 0
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59 65 1 0
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66 68 1 0
68 69 1 0
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73 71 1 6
73 74 1 0
73 75 1 0
73 76 1 0
76 77 1 0
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81 82 1 0
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84 82 1 1
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90 92 1 0
92 93 1 0
93 94 2 0
95 93 1 6
95 96 1 0
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99100 1 0
99101 2 0
49102 1 0
102103 1 0
102104 1 0
14105 1 0
105106 1 0
105107 1 0
3108 1 1
108109 2 0
108110 1 0
110111 1 0
111112 1 0
112113 1 0
113114 1 0
114115 1 0
114116 2 0
111117 1 0
117118 2 0
117119 1 0
119120 1 0
120121 1 0
121122 1 0
122123 1 0
123124 1 0
123125 2 0
120126 1 0
126127 2 0
126128 1 0
128129 1 0
129130 1 0
130131 1 0
129132 1 0
132133 1 0
133134 2 0
134135 1 0
135136 2 0
136137 1 0
137138 2 0
22 18 1 0
138133 1 0
1139 1 0
1140 1 0
1141 1 0
2142 1 0
2143 1 0
4144 1 0
4145 1 0
4146 1 0
5147 1 0
9148 1 0
9149 1 0
9150 1 0
10151 1 0
10152 1 0
10153 1 0
11154 1 0
14155 1 6
15156 1 0
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19159 1 0
20160 1 0
20161 1 0
21162 1 0
21163 1 0
26164 1 0
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27167 1 0
27168 1 0
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28170 1 0
31171 1 6
32172 1 0
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33174 1 6
34175 1 0
34176 1 0
34177 1 0
35178 1 0
35179 1 0
35180 1 0
36181 1 0
39182 1 0
39183 1 0
40184 1 0
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45190 1 0
46191 1 0
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50193 1 0
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56200 1 0
59201 1 6
60202 1 0
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61204 1 0
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74214 1 0
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81225 1 0
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90233 1 6
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103249 1 0
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107261 1 0
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111263 1 6
112264 1 0
112265 1 0
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115268 1 0
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124277 1 0
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129280 1 1
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130282 1 0
131283 1 0
132284 1 0
132285 1 0
134286 1 0
135287 1 0
136288 1 0
137289 1 0
138290 1 0
M END
3D SDF for NP0011778 (MTC B)
Mrv1652307012121563D
290291 0 0 0 0 999 V2000
1.7994 -9.2833 -5.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3351 -9.4184 -4.6464 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3945 -8.6498 -3.4927 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3993 -8.8508 -2.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3443 -7.1935 -3.7680 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 -6.1877 -4.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1457 -6.4092 -5.7113 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4538 -4.7779 -4.1189 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9118 -4.2250 -4.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8080 -4.5031 -2.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4056 -3.9246 -4.7954 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7050 -2.6033 -4.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2766 -2.3623 -3.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4266 -1.6849 -4.9959 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0980 -0.5188 -4.8600 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0382 0.7876 -4.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2997 0.9887 -3.3072 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9187 1.7062 -4.9274 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9811 1.1315 -5.7821 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2284 1.8889 -5.3262 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7289 2.8155 -4.1872 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3002 2.9618 -4.4640 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3972 4.0833 -4.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2161 3.9586 -4.6868 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7952 5.3982 -3.7700 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8289 5.2981 -2.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2522 6.1964 -5.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6356 6.1107 -3.3181 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5736 7.4382 -2.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5962 8.0565 -2.5058 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2166 7.9698 -2.4126 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6709 7.4093 -3.4615 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2606 8.0930 -4.7796 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7524 7.2997 -5.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3068 9.3012 -4.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0829 8.1778 -1.1015 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3756 8.6234 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 8.8783 -1.3602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4725 8.6651 0.8864 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7388 8.1218 1.3632 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6062 7.5355 2.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5577 7.5946 3.3520 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7592 6.7629 3.2634 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0492 6.8940 2.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8442 7.1293 4.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 5.3498 3.3160 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2007 4.2901 3.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4256 4.7052 3.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9898 2.8992 3.2446 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3978 2.1788 2.1694 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8882 1.4981 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0565 1.5159 0.6942 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 0.5567 0.3272 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6236 0.4820 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7046 -0.7628 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0494 0.7340 -1.0485 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8489 0.8416 -1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7477 0.6108 -1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9755 1.3665 -3.2545 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1517 1.2362 -4.0009 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0039 2.1099 -5.2929 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2916 1.9671 -5.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4402 2.6916 -5.5760 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4021 1.1842 -6.9575 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3892 2.7111 -3.0025 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2269 3.3984 -2.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3170 2.9056 -1.6936 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7710 4.6413 -1.3851 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9788 5.0733 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7018 4.1673 -0.4743 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2393 4.6373 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8823 5.5770 1.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9173 4.1740 1.4358 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9973 4.3908 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5077 5.2634 2.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4117 2.9719 1.8449 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4045 2.8855 2.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6154 3.8157 3.6743 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2409 1.7616 2.8765 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1401 1.0924 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1860 1.0828 3.5260 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6634 1.4234 3.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1841 2.3731 3.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4188 0.1496 3.9847 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5389 -0.2012 5.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7519 0.3578 3.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5316 -0.7759 3.2059 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1412 -2.0527 3.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6314 -2.7799 4.3719 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8883 -2.5999 2.7531 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7919 -2.8334 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0582 -3.0818 3.8179 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.3503 -3.5639 4.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2310 -4.2306 5.7761 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8517 -2.6953 4.7510 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0118 -3.4154 5.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4624 -2.5527 3.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 -1.5071 5.4551 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9749 -1.6061 6.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6638 -0.3878 7.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0408 -2.6317 7.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0011778
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C92H152N22O24/c1-27-92(26,83(137)103-57(36-39-63(94)119)61(117)44-55(35-38-62(93)118)71(125)100-56(46-115)43-54-32-29-28-30-33-54)113-82(136)90(22,23)112-75(129)66(48(4)5)104-74(128)60-34-31-41-114(60)84(138)91(24,25)110-73(127)59(42-47(2)3)101-65(121)45-96-77(131)85(12,13)111-76(130)67(49(6)7)105-81(135)89(20,21)109-72(126)58(37-40-64(95)120)102-68(122)50(8)97-79(133)87(16,17)107-70(124)52(10)99-80(134)88(18,19)108-69(123)51(9)98-78(132)86(14,15)106-53(11)116/h28-30,32-33,47-52,55-60,66-67,115H,27,31,34-46H2,1-26H3,(H2,93,118)(H2,94,119)(H2,95,120)(H,96,131)(H,97,133)(H,98,132)(H,99,134)(H,100,125)(H,101,121)(H,102,122)(H,103,137)(H,104,128)(H,105,135)(H,106,116)(H,107,124)(H,108,123)(H,109,126)(H,110,127)(H,111,130)(H,112,129)(H,113,136)/t50-,51-,52+,55+,56-,57-,58-,59-,60+,66+,67+,92+/m0/s1
> <INCHI_KEY>
OJGNICPVUZXGQM-UHFFFAOYSA-N
> <FORMULA>
C92H152N22O24
> <MOLECULAR_WEIGHT>
1950.358
> <EXACT_MASS>
1949.134983862
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
290
> <JCHEM_AVERAGE_POLARIZABILITY>
205.0876347049557
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-6-[(2R)-2-(2-{2-[(1-{2-[2-(2-{2-[(2R)-2-{2-[(2S)-4-carbamoyl-2-[(2S)-2-[2-(2-{2-[2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido)-2-methylpropanamido]propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl)formamido]-3-methylbutanamido}-2-methylpropanamido)-2-methylbutanamido]-N3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxooctane-1,3,8-tricarboxamide
> <JCHEM_LOGP>
-5.224262554666662
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.77214185559535
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.404940311257599
> <JCHEM_POLAR_SURFACE_AREA>
710.68
> <JCHEM_REFRACTIVITY>
500.07000000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
56
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-6-[(2R)-2-(2-{2-[(1-{2-[2-(2-{2-[(2R)-2-{2-[(2S)-4-carbamoyl-2-[(2S)-2-[2-(2-{2-[2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido)-2-methylpropanamido]propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl)formamido]-3-methylbutanamido}-2-methylpropanamido)-2-methylbutanamido]-N3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxooctane-1,3,8-tricarboxamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011778 (MTC B)
RDKit 3D
290291 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0011778 (MTC B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 1.799 -9.283 -5.285 0.00 0.00 C+0 HETATM 2 C UNK 0 0.335 -9.418 -4.646 0.00 0.00 C+0 HETATM 3 C UNK 0 0.395 -8.650 -3.493 0.00 0.00 C+0 HETATM 4 C UNK 0 1.399 -8.851 -2.460 0.00 0.00 C+0 HETATM 5 N UNK 0 0.344 -7.194 -3.768 0.00 0.00 N+0 HETATM 6 C UNK 0 0.657 -6.188 -4.610 0.00 0.00 C+0 HETATM 7 O UNK 0 1.146 -6.409 -5.711 0.00 0.00 O+0 HETATM 8 C UNK 0 0.454 -4.778 -4.119 0.00 0.00 C+0 HETATM 9 C UNK 0 1.912 -4.225 -4.788 0.00 0.00 C+0 HETATM 10 C UNK 0 0.808 -4.503 -2.702 0.00 0.00 C+0 HETATM 11 N UNK 0 -0.406 -3.925 -4.795 0.00 0.00 N+0 HETATM 12 C UNK 0 -0.705 -2.603 -4.239 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.277 -2.362 -3.108 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.427 -1.685 -4.996 0.00 0.00 C+0 HETATM 15 N UNK 0 -2.098 -0.519 -4.860 0.00 0.00 N+0 HETATM 16 C UNK 0 -2.038 0.788 -4.211 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.300 0.989 -3.307 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.919 1.706 -4.927 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.981 1.131 -5.782 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.228 1.889 -5.326 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.729 2.816 -4.187 0.00 0.00 C+0 HETATM 22 N UNK 0 -3.300 2.962 -4.464 0.00 0.00 N+0 HETATM 23 C UNK 0 -2.397 4.083 -4.311 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.216 3.959 -4.687 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.795 5.398 -3.770 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.829 5.298 -2.720 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.252 6.196 -5.027 0.00 0.00 C+0 HETATM 28 N UNK 0 -1.636 6.111 -3.318 0.00 0.00 N+0 HETATM 29 C UNK 0 -1.574 7.438 -2.744 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.596 8.056 -2.506 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.217 7.970 -2.413 0.00 0.00 C+0 HETATM 32 C UNK 0 0.671 7.409 -3.462 0.00 0.00 C+0 HETATM 33 C UNK 0 0.261 8.093 -4.780 0.00 0.00 C+0 HETATM 34 C UNK 0 0.752 7.300 -5.962 0.00 0.00 C+0 HETATM 35 C UNK 0 1.307 9.301 -4.871 0.00 0.00 C+0 HETATM 36 N UNK 0 0.083 8.178 -1.101 0.00 0.00 N+0 HETATM 37 C UNK 0 1.376 8.623 -0.581 0.00 0.00 C+0 HETATM 38 O UNK 0 2.254 8.878 -1.360 0.00 0.00 O+0 HETATM 39 C UNK 0 1.472 8.665 0.886 0.00 0.00 C+0 HETATM 40 N UNK 0 2.739 8.122 1.363 0.00 0.00 N+0 HETATM 41 C UNK 0 2.606 7.535 2.700 0.00 0.00 C+0 HETATM 42 O UNK 0 1.558 7.595 3.352 0.00 0.00 O+0 HETATM 43 C UNK 0 3.759 6.763 3.263 0.00 0.00 C+0 HETATM 44 C UNK 0 5.049 6.894 2.624 0.00 0.00 C+0 HETATM 45 C UNK 0 3.844 7.129 4.744 0.00 0.00 C+0 HETATM 46 N UNK 0 3.247 5.350 3.316 0.00 0.00 N+0 HETATM 47 C UNK 0 4.201 4.290 3.302 0.00 0.00 C+0 HETATM 48 O UNK 0 5.426 4.705 3.331 0.00 0.00 O+0 HETATM 49 C UNK 0 3.990 2.899 3.245 0.00 0.00 C+0 HETATM 50 N UNK 0 3.398 2.179 2.169 0.00 0.00 N+0 HETATM 51 C UNK 0 3.888 1.498 1.103 0.00 0.00 C+0 HETATM 52 O UNK 0 5.056 1.516 0.694 0.00 0.00 O+0 HETATM 53 C UNK 0 2.934 0.557 0.327 0.00 0.00 C+0 HETATM 54 C UNK 0 1.624 0.482 0.975 0.00 0.00 C+0 HETATM 55 C UNK 0 3.705 -0.763 0.684 0.00 0.00 C+0 HETATM 56 N UNK 0 3.049 0.734 -1.048 0.00 0.00 N+0 HETATM 57 C UNK 0 1.849 0.842 -1.846 0.00 0.00 C+0 HETATM 58 O UNK 0 0.748 0.611 -1.356 0.00 0.00 O+0 HETATM 59 C UNK 0 1.976 1.367 -3.255 0.00 0.00 C+0 HETATM 60 C UNK 0 3.152 1.236 -4.001 0.00 0.00 C+0 HETATM 61 C UNK 0 3.004 2.110 -5.293 0.00 0.00 C+0 HETATM 62 C UNK 0 4.292 1.967 -5.984 0.00 0.00 C+0 HETATM 63 N UNK 0 5.440 2.692 -5.576 0.00 0.00 N+0 HETATM 64 O UNK 0 4.402 1.184 -6.957 0.00 0.00 O+0 HETATM 65 N UNK 0 1.389 2.711 -3.002 0.00 0.00 N+0 HETATM 66 C UNK 0 2.227 3.398 -2.024 0.00 0.00 C+0 HETATM 67 O UNK 0 3.317 2.906 -1.694 0.00 0.00 O+0 HETATM 68 C UNK 0 1.771 4.641 -1.385 0.00 0.00 C+0 HETATM 69 C UNK 0 2.979 5.073 -0.493 0.00 0.00 C+0 HETATM 70 N UNK 0 0.702 4.167 -0.474 0.00 0.00 N+0 HETATM 71 C UNK 0 0.239 4.637 0.745 0.00 0.00 C+0 HETATM 72 O UNK 0 0.882 5.577 1.264 0.00 0.00 O+0 HETATM 73 C UNK 0 -0.917 4.174 1.436 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.997 4.391 0.142 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.508 5.263 2.345 0.00 0.00 C+0 HETATM 76 N UNK 0 -1.412 2.972 1.845 0.00 0.00 N+0 HETATM 77 C UNK 0 -2.405 2.886 2.877 0.00 0.00 C+0 HETATM 78 O UNK 0 -2.615 3.816 3.674 0.00 0.00 O+0 HETATM 79 C UNK 0 -3.241 1.762 2.877 0.00 0.00 C+0 HETATM 80 C UNK 0 -3.140 1.092 1.387 0.00 0.00 C+0 HETATM 81 N UNK 0 -4.186 1.083 3.526 0.00 0.00 N+0 HETATM 82 C UNK 0 -5.663 1.423 3.463 0.00 0.00 C+0 HETATM 83 O UNK 0 -6.184 2.373 3.086 0.00 0.00 O+0 HETATM 84 C UNK 0 -6.419 0.150 3.985 0.00 0.00 C+0 HETATM 85 C UNK 0 -6.539 -0.201 5.325 0.00 0.00 C+0 HETATM 86 C UNK 0 -7.752 0.358 3.224 0.00 0.00 C+0 HETATM 87 N UNK 0 -5.532 -0.776 3.206 0.00 0.00 N+0 HETATM 88 C UNK 0 -5.141 -2.053 3.491 0.00 0.00 C+0 HETATM 89 O UNK 0 -5.631 -2.780 4.372 0.00 0.00 O+0 HETATM 90 C UNK 0 -3.888 -2.600 2.753 0.00 0.00 C+0 HETATM 91 C UNK 0 -3.792 -2.833 1.434 0.00 0.00 C+0 HETATM 92 N UNK 0 -3.058 -3.082 3.818 0.00 0.00 N+0 HETATM 93 C UNK 0 -2.350 -3.564 4.817 0.00 0.00 C+0 HETATM 94 O UNK 0 -2.231 -4.231 5.776 0.00 0.00 O+0 HETATM 95 C UNK 0 -0.852 -2.695 4.751 0.00 0.00 C+0 HETATM 96 C UNK 0 0.012 -3.415 5.677 0.00 0.00 C+0 HETATM 97 C UNK 0 -0.462 -2.553 3.371 0.00 0.00 C+0 HETATM 98 N UNK 0 -1.429 -1.507 5.455 0.00 0.00 N+0 HETATM 99 C UNK 0 -1.975 -1.606 6.738 0.00 0.00 C+0 HETATM 100 C UNK 0 -2.664 -0.388 7.326 0.00 0.00 C+0 HETATM 101 O UNK 0 -2.041 -2.632 7.480 0.00 0.00 O+0 HETATM 102 C UNK 0 3.576 2.063 4.449 0.00 0.00 C+0 HETATM 103 C UNK 0 2.270 2.481 4.988 0.00 0.00 C+0 HETATM 104 C UNK 0 4.687 1.739 5.385 0.00 0.00 C+0 HETATM 105 C UNK 0 -2.031 -2.259 -6.346 0.00 0.00 C+0 HETATM 106 C UNK 0 -3.082 -3.280 -6.064 0.00 0.00 C+0 HETATM 107 C UNK 0 -0.927 -2.696 -7.256 0.00 0.00 C+0 HETATM 108 C UNK 0 -1.157 -8.487 -2.809 0.00 0.00 C+0 HETATM 109 O UNK 0 -1.954 -8.591 -3.572 0.00 0.00 O+0 HETATM 110 N UNK 0 -0.683 -8.123 -1.521 0.00 0.00 N+0 HETATM 111 C UNK 0 -1.179 -7.138 -0.652 0.00 0.00 C+0 HETATM 112 C UNK 0 -2.357 -6.307 -0.577 0.00 0.00 C+0 HETATM 113 C UNK 0 -3.695 -6.804 -0.403 0.00 0.00 C+0 HETATM 114 C UNK 0 -4.422 -7.434 -1.484 0.00 0.00 C+0 HETATM 115 N UNK 0 -5.744 -6.800 -1.743 0.00 0.00 N+0 HETATM 116 O UNK 0 -4.178 -8.338 -2.215 0.00 0.00 O+0 HETATM 117 C UNK 0 -0.722 -7.403 0.746 0.00 0.00 C+0 HETATM 118 O UNK 0 -1.287 -8.060 1.521 0.00 0.00 O+0 HETATM 119 C UNK 0 0.602 -6.747 1.107 0.00 0.00 C+0 HETATM 120 C UNK 0 0.724 -6.970 2.587 0.00 0.00 C+0 HETATM 121 C UNK 0 0.661 -8.464 2.943 0.00 0.00 C+0 HETATM 122 C UNK 0 0.313 -8.466 4.394 0.00 0.00 C+0 HETATM 123 C UNK 0 0.342 -9.676 5.180 0.00 0.00 C+0 HETATM 124 N UNK 0 0.324 -9.499 6.607 0.00 0.00 N+0 HETATM 125 O UNK 0 0.379 -10.802 4.683 0.00 0.00 O+0 HETATM 126 C UNK 0 2.187 -6.579 2.838 0.00 0.00 C+0 HETATM 127 O UNK 0 2.910 -7.389 3.462 0.00 0.00 O+0 HETATM 128 N UNK 0 2.669 -5.337 2.380 0.00 0.00 N+0 HETATM 129 C UNK 0 4.036 -5.006 2.613 0.00 0.00 C+0 HETATM 130 C UNK 0 5.010 -5.245 1.530 0.00 0.00 C+0 HETATM 131 O UNK 0 4.957 -6.589 1.085 0.00 0.00 O+0 HETATM 132 C UNK 0 4.598 -5.332 3.934 0.00 0.00 C+0 HETATM 133 C UNK 0 4.717 -4.229 4.868 0.00 0.00 C+0 HETATM 134 C UNK 0 4.064 -3.996 6.047 0.00 0.00 C+0 HETATM 135 C UNK 0 4.362 -2.934 6.857 0.00 0.00 C+0 HETATM 136 C UNK 0 5.361 -2.051 6.469 0.00 0.00 C+0 HETATM 137 C UNK 0 6.033 -2.251 5.289 0.00 0.00 C+0 HETATM 138 C UNK 0 5.740 -3.287 4.495 0.00 0.00 C+0 HETATM 139 H UNK 0 2.315 -8.443 -4.757 0.00 0.00 H+0 HETATM 140 H UNK 0 2.334 -10.213 -5.020 0.00 0.00 H+0 HETATM 141 H UNK 0 1.703 -9.117 -6.305 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.340 -8.958 -5.460 0.00 0.00 H+0 HETATM 143 H UNK 0 0.127 -10.459 -4.625 0.00 0.00 H+0 HETATM 144 H UNK 0 2.142 -7.860 -2.597 0.00 0.00 H+0 HETATM 145 H UNK 0 1.257 -8.811 -1.395 0.00 0.00 H+0 HETATM 146 H UNK 0 2.173 -9.591 -2.716 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.358 -6.736 -2.955 0.00 0.00 H+0 HETATM 148 H UNK 0 2.577 -5.015 -4.447 0.00 0.00 H+0 HETATM 149 H UNK 0 1.690 -4.289 -5.835 0.00 0.00 H+0 HETATM 150 H UNK 0 2.060 -3.274 -4.317 0.00 0.00 H+0 HETATM 151 H UNK 0 1.497 -3.587 -2.613 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.037 -4.368 -2.011 0.00 0.00 H+0 HETATM 153 H UNK 0 1.462 -5.314 -2.311 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.909 -4.244 -5.623 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.380 -1.182 -5.563 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.171 -0.698 -5.111 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.097 1.982 -5.820 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.235 0.091 -5.719 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.799 1.433 -6.870 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.999 1.183 -4.973 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.630 2.443 -6.178 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.271 3.728 -4.324 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.881 2.209 -3.282 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.979 4.247 -2.346 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.763 5.724 -3.138 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.583 5.881 -1.814 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.747 5.471 -5.674 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.325 6.627 -5.490 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.929 6.923 -4.638 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.756 5.570 -3.344 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.248 9.125 -2.811 0.00 0.00 H+0 HETATM 172 H UNK 0 1.758 7.569 -3.241 0.00 0.00 H+0 HETATM 173 H UNK 0 0.578 6.355 -3.683 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.705 8.476 -4.845 0.00 0.00 H+0 HETATM 175 H UNK 0 0.001 7.425 -6.812 0.00 0.00 H+0 HETATM 176 H UNK 0 1.747 7.444 -6.303 0.00 0.00 H+0 HETATM 177 H UNK 0 0.606 6.187 -5.727 0.00 0.00 H+0 HETATM 178 H UNK 0 1.228 9.622 -5.913 0.00 0.00 H+0 HETATM 179 H UNK 0 1.028 9.994 -4.101 0.00 0.00 H+0 HETATM 180 H UNK 0 2.284 8.761 -4.694 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.669 7.963 -0.350 0.00 0.00 H+0 HETATM 182 H UNK 0 1.664 9.802 1.178 0.00 0.00 H+0 HETATM 183 H UNK 0 0.629 8.421 1.493 0.00 0.00 H+0 HETATM 184 H UNK 0 3.585 8.124 0.849 0.00 0.00 H+0 HETATM 185 H UNK 0 5.897 6.862 3.375 0.00 0.00 H+0 HETATM 186 H UNK 0 5.143 7.905 2.161 0.00 0.00 H+0 HETATM 187 H UNK 0 5.188 6.108 1.866 0.00 0.00 H+0 HETATM 188 H UNK 0 2.809 7.265 5.175 0.00 0.00 H+0 HETATM 189 H UNK 0 4.327 6.381 5.367 0.00 0.00 H+0 HETATM 190 H UNK 0 4.325 8.131 4.892 0.00 0.00 H+0 HETATM 191 H UNK 0 2.239 5.210 3.338 0.00 0.00 H+0 HETATM 192 H UNK 0 5.137 2.478 3.124 0.00 0.00 H+0 HETATM 193 H UNK 0 2.293 2.277 2.220 0.00 0.00 H+0 HETATM 194 H UNK 0 1.695 0.617 2.082 0.00 0.00 H+0 HETATM 195 H UNK 0 0.828 1.139 0.630 0.00 0.00 H+0 HETATM 196 H UNK 0 1.233 -0.581 0.864 0.00 0.00 H+0 HETATM 197 H UNK 0 3.450 -1.026 1.706 0.00 0.00 H+0 HETATM 198 H UNK 0 3.451 -1.486 -0.046 0.00 0.00 H+0 HETATM 199 H UNK 0 4.808 -0.502 0.578 0.00 0.00 H+0 HETATM 200 H UNK 0 3.941 0.757 -1.546 0.00 0.00 H+0 HETATM 201 H UNK 0 1.118 0.862 -3.847 0.00 0.00 H+0 HETATM 202 H UNK 0 4.152 1.353 -3.633 0.00 0.00 H+0 HETATM 203 H UNK 0 3.086 0.167 -4.519 0.00 0.00 H+0 HETATM 204 H UNK 0 2.107 1.881 -5.841 0.00 0.00 H+0 HETATM 205 H UNK 0 2.925 3.180 -4.913 0.00 0.00 H+0 HETATM 206 H UNK 0 6.043 2.221 -4.854 0.00 0.00 H+0 HETATM 207 H UNK 0 5.733 3.609 -5.929 0.00 0.00 H+0 HETATM 208 H UNK 0 0.595 3.122 -3.342 0.00 0.00 H+0 HETATM 209 H UNK 0 1.471 5.497 -1.851 0.00 0.00 H+0 HETATM 210 H UNK 0 3.314 6.076 -0.862 0.00 0.00 H+0 HETATM 211 H UNK 0 3.837 4.384 -0.633 0.00 0.00 H+0 HETATM 212 H UNK 0 2.750 5.074 0.549 0.00 0.00 H+0 HETATM 213 H UNK 0 0.276 3.249 -0.854 0.00 0.00 H+0 HETATM 214 H UNK 0 -2.943 4.206 0.625 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.758 5.351 -0.140 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.653 3.599 -0.523 0.00 0.00 H+0 HETATM 217 H UNK 0 -1.476 6.247 1.877 0.00 0.00 H+0 HETATM 218 H UNK 0 -2.583 5.008 2.374 0.00 0.00 H+0 HETATM 219 H UNK 0 -0.980 5.234 3.298 0.00 0.00 H+0 HETATM 220 H UNK 0 -1.078 2.050 1.456 0.00 0.00 H+0 HETATM 221 H UNK 0 -4.249 2.618 2.341 0.00 0.00 H+0 HETATM 222 H UNK 0 -2.872 0.087 1.537 0.00 0.00 H+0 HETATM 223 H UNK 0 -4.221 1.192 1.015 0.00 0.00 H+0 HETATM 224 H UNK 0 -2.566 1.663 0.747 0.00 0.00 H+0 HETATM 225 H UNK 0 -4.054 0.230 4.163 0.00 0.00 H+0 HETATM 226 H UNK 0 -6.715 0.604 6.023 0.00 0.00 H+0 HETATM 227 H UNK 0 -5.651 -0.846 5.697 0.00 0.00 H+0 HETATM 228 H UNK 0 -7.452 -0.911 5.494 0.00 0.00 H+0 HETATM 229 H UNK 0 -8.356 0.939 3.969 0.00 0.00 H+0 HETATM 230 H UNK 0 -8.190 -0.473 2.751 0.00 0.00 H+0 HETATM 231 H UNK 0 -7.538 1.154 2.427 0.00 0.00 H+0 HETATM 232 H UNK 0 -5.164 -0.409 2.273 0.00 0.00 H+0 HETATM 233 H UNK 0 -3.323 -1.377 2.763 0.00 0.00 H+0 HETATM 234 H UNK 0 -2.907 -2.237 0.889 0.00 0.00 H+0 HETATM 235 H UNK 0 -4.577 -2.583 0.670 0.00 0.00 H+0 HETATM 236 H UNK 0 -3.462 -3.833 1.024 0.00 0.00 H+0 HETATM 237 H UNK 0 -3.902 -4.197 3.799 0.00 0.00 H+0 HETATM 238 H UNK 0 0.481 -2.708 6.418 0.00 0.00 H+0 HETATM 239 H UNK 0 -0.396 -4.267 6.243 0.00 0.00 H+0 HETATM 240 H UNK 0 0.915 -3.853 5.179 0.00 0.00 H+0 HETATM 241 H UNK 0 -0.544 -1.475 3.010 0.00 0.00 H+0 HETATM 242 H UNK 0 0.651 -2.749 3.215 0.00 0.00 H+0 HETATM 243 H UNK 0 -0.967 -3.250 2.639 0.00 0.00 H+0 HETATM 244 H UNK 0 -1.404 -0.637 4.940 0.00 0.00 H+0 HETATM 245 H UNK 0 -2.457 0.491 6.687 0.00 0.00 H+0 HETATM 246 H UNK 0 -2.413 -0.211 8.349 0.00 0.00 H+0 HETATM 247 H UNK 0 -3.755 -0.678 7.245 0.00 0.00 H+0 HETATM 248 H UNK 0 3.351 1.020 3.956 0.00 0.00 H+0 HETATM 249 H UNK 0 1.500 2.266 4.163 0.00 0.00 H+0 HETATM 250 H UNK 0 2.241 3.562 5.240 0.00 0.00 H+0 HETATM 251 H UNK 0 1.981 1.855 5.813 0.00 0.00 H+0 HETATM 252 H UNK 0 4.601 2.234 6.354 0.00 0.00 H+0 HETATM 253 H UNK 0 5.644 1.925 4.847 0.00 0.00 H+0 HETATM 254 H UNK 0 4.739 0.627 5.613 0.00 0.00 H+0 HETATM 255 H UNK 0 -2.474 -1.347 -6.830 0.00 0.00 H+0 HETATM 256 H UNK 0 -3.067 -4.172 -6.680 0.00 0.00 H+0 HETATM 257 H UNK 0 -3.203 -3.400 -4.965 0.00 0.00 H+0 HETATM 258 H UNK 0 -4.115 -2.794 -6.349 0.00 0.00 H+0 HETATM 259 H UNK 0 -1.237 -3.701 -7.684 0.00 0.00 H+0 HETATM 260 H UNK 0 0.085 -2.708 -6.823 0.00 0.00 H+0 HETATM 261 H UNK 0 -0.825 -2.087 -8.190 0.00 0.00 H+0 HETATM 262 H UNK 0 -0.107 -8.885 -1.068 0.00 0.00 H+0 HETATM 263 H UNK 0 -0.379 -6.226 -0.943 0.00 0.00 H+0 HETATM 264 H UNK 0 -2.380 -5.721 -1.641 0.00 0.00 H+0 HETATM 265 H UNK 0 -2.078 -5.393 0.044 0.00 0.00 H+0 HETATM 266 H UNK 0 -3.509 -7.796 0.336 0.00 0.00 H+0 HETATM 267 H UNK 0 -4.270 -6.205 0.317 0.00 0.00 H+0 HETATM 268 H UNK 0 -5.861 -6.073 -2.426 0.00 0.00 H+0 HETATM 269 H UNK 0 -6.483 -7.193 -1.151 0.00 0.00 H+0 HETATM 270 H UNK 0 0.462 -5.636 0.955 0.00 0.00 H+0 HETATM 271 H UNK 0 1.464 -7.089 0.535 0.00 0.00 H+0 HETATM 272 H UNK 0 0.141 -6.340 3.203 0.00 0.00 H+0 HETATM 273 H UNK 0 1.750 -8.829 2.914 0.00 0.00 H+0 HETATM 274 H UNK 0 0.158 -9.110 2.276 0.00 0.00 H+0 HETATM 275 H UNK 0 0.359 -7.500 4.893 0.00 0.00 H+0 HETATM 276 H UNK 0 -0.965 -8.461 4.239 0.00 0.00 H+0 HETATM 277 H UNK 0 -0.541 -9.397 7.145 0.00 0.00 H+0 HETATM 278 H UNK 0 1.233 -9.455 7.134 0.00 0.00 H+0 HETATM 279 H UNK 0 2.058 -4.701 1.830 0.00 0.00 H+0 HETATM 280 H UNK 0 3.961 -3.793 2.628 0.00 0.00 H+0 HETATM 281 H UNK 0 5.125 -4.549 0.725 0.00 0.00 H+0 HETATM 282 H UNK 0 6.047 -5.246 2.070 0.00 0.00 H+0 HETATM 283 H UNK 0 5.669 -6.686 0.428 0.00 0.00 H+0 HETATM 284 H UNK 0 5.371 -6.069 3.902 0.00 0.00 H+0 HETATM 285 H UNK 0 3.746 -5.956 4.503 0.00 0.00 H+0 HETATM 286 H UNK 0 3.276 -4.727 6.287 0.00 0.00 H+0 HETATM 287 H UNK 0 3.858 -2.827 7.776 0.00 0.00 H+0 HETATM 288 H UNK 0 5.623 -1.232 7.148 0.00 0.00 H+0 HETATM 289 H UNK 0 6.817 -1.538 4.981 0.00 0.00 H+0 HETATM 290 H UNK 0 6.242 -3.429 3.559 0.00 0.00 H+0 CONECT 1 2 139 140 141 CONECT 2 1 3 142 143 CONECT 3 2 4 5 108 CONECT 4 3 144 145 146 CONECT 5 3 6 147 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 11 CONECT 9 8 148 149 150 CONECT 10 8 151 152 153 CONECT 11 8 12 154 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 105 155 CONECT 15 14 16 156 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 22 157 CONECT 19 18 20 158 159 CONECT 20 19 21 160 161 CONECT 21 20 22 162 163 CONECT 22 21 23 18 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 28 CONECT 26 25 164 165 166 CONECT 27 25 167 168 169 CONECT 28 25 29 170 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 36 171 CONECT 32 31 33 172 173 CONECT 33 32 34 35 174 CONECT 34 33 175 176 177 CONECT 35 33 178 179 180 CONECT 36 31 37 181 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 182 183 CONECT 40 39 41 184 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 46 CONECT 44 43 185 186 187 CONECT 45 43 188 189 190 CONECT 46 43 47 191 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 102 192 CONECT 50 49 51 193 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 55 56 CONECT 54 53 194 195 196 CONECT 55 53 197 198 199 CONECT 56 53 57 200 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 65 201 CONECT 60 59 61 202 203 CONECT 61 60 62 204 205 CONECT 62 61 63 64 CONECT 63 62 206 207 CONECT 64 62 CONECT 65 59 66 208 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 70 209 CONECT 69 68 210 211 212 CONECT 70 68 71 213 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 75 76 CONECT 74 73 214 215 216 CONECT 75 73 217 218 219 CONECT 76 73 77 220 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 81 221 CONECT 80 79 222 223 224 CONECT 81 79 82 225 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 86 87 CONECT 85 84 226 227 228 CONECT 86 84 229 230 231 CONECT 87 84 88 232 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 92 233 CONECT 91 90 234 235 236 CONECT 92 90 93 237 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 97 98 CONECT 96 95 238 239 240 CONECT 97 95 241 242 243 CONECT 98 95 99 244 CONECT 99 98 100 101 CONECT 100 99 245 246 247 CONECT 101 99 CONECT 102 49 103 104 248 CONECT 103 102 249 250 251 CONECT 104 102 252 253 254 CONECT 105 14 106 107 255 CONECT 106 105 256 257 258 CONECT 107 105 259 260 261 CONECT 108 3 109 110 CONECT 109 108 CONECT 110 108 111 262 CONECT 111 110 112 117 263 CONECT 112 111 113 264 265 CONECT 113 112 114 266 267 CONECT 114 113 115 116 CONECT 115 114 268 269 CONECT 116 114 CONECT 117 111 118 119 CONECT 118 117 CONECT 119 117 120 270 271 CONECT 120 119 121 126 272 CONECT 121 120 122 273 274 CONECT 122 121 123 275 276 CONECT 123 122 124 125 CONECT 124 123 277 278 CONECT 125 123 CONECT 126 120 127 128 CONECT 127 126 CONECT 128 126 129 279 CONECT 129 128 130 132 280 CONECT 130 129 131 281 282 CONECT 131 130 283 CONECT 132 129 133 284 285 CONECT 133 132 134 138 CONECT 134 133 135 286 CONECT 135 134 136 287 CONECT 136 135 137 288 CONECT 137 136 138 289 CONECT 138 137 133 290 CONECT 139 1 CONECT 140 1 CONECT 141 1 CONECT 142 2 CONECT 143 2 CONECT 144 4 CONECT 145 4 CONECT 146 4 CONECT 147 5 CONECT 148 9 CONECT 149 9 CONECT 150 9 CONECT 151 10 CONECT 152 10 CONECT 153 10 CONECT 154 11 CONECT 155 14 CONECT 156 15 CONECT 157 18 CONECT 158 19 CONECT 159 19 CONECT 160 20 CONECT 161 20 CONECT 162 21 CONECT 163 21 CONECT 164 26 CONECT 165 26 CONECT 166 26 CONECT 167 27 CONECT 168 27 CONECT 169 27 CONECT 170 28 CONECT 171 31 CONECT 172 32 CONECT 173 32 CONECT 174 33 CONECT 175 34 CONECT 176 34 CONECT 177 34 CONECT 178 35 CONECT 179 35 CONECT 180 35 CONECT 181 36 CONECT 182 39 CONECT 183 39 CONECT 184 40 CONECT 185 44 CONECT 186 44 CONECT 187 44 CONECT 188 45 CONECT 189 45 CONECT 190 45 CONECT 191 46 CONECT 192 49 CONECT 193 50 CONECT 194 54 CONECT 195 54 CONECT 196 54 CONECT 197 55 CONECT 198 55 CONECT 199 55 CONECT 200 56 CONECT 201 59 CONECT 202 60 CONECT 203 60 CONECT 204 61 CONECT 205 61 CONECT 206 63 CONECT 207 63 CONECT 208 65 CONECT 209 68 CONECT 210 69 CONECT 211 69 CONECT 212 69 CONECT 213 70 CONECT 214 74 CONECT 215 74 CONECT 216 74 CONECT 217 75 CONECT 218 75 CONECT 219 75 CONECT 220 76 CONECT 221 79 CONECT 222 80 CONECT 223 80 CONECT 224 80 CONECT 225 81 CONECT 226 85 CONECT 227 85 CONECT 228 85 CONECT 229 86 CONECT 230 86 CONECT 231 86 CONECT 232 87 CONECT 233 90 CONECT 234 91 CONECT 235 91 CONECT 236 91 CONECT 237 92 CONECT 238 96 CONECT 239 96 CONECT 240 96 CONECT 241 97 CONECT 242 97 CONECT 243 97 CONECT 244 98 CONECT 245 100 CONECT 246 100 CONECT 247 100 CONECT 248 102 CONECT 249 103 CONECT 250 103 CONECT 251 103 CONECT 252 104 CONECT 253 104 CONECT 254 104 CONECT 255 105 CONECT 256 106 CONECT 257 106 CONECT 258 106 CONECT 259 107 CONECT 260 107 CONECT 261 107 CONECT 262 110 CONECT 263 111 CONECT 264 112 CONECT 265 112 CONECT 266 113 CONECT 267 113 CONECT 268 115 CONECT 269 115 CONECT 270 119 CONECT 271 119 CONECT 272 120 CONECT 273 121 CONECT 274 121 CONECT 275 122 CONECT 276 122 CONECT 277 124 CONECT 278 124 CONECT 279 128 CONECT 280 129 CONECT 281 130 CONECT 282 130 CONECT 283 131 CONECT 284 132 CONECT 285 132 CONECT 286 134 CONECT 287 135 CONECT 288 136 CONECT 289 137 CONECT 290 138 MASTER 0 0 0 0 0 0 0 0 290 0 582 0 END SMILES for NP0011778 (MTC B)[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0011778 (MTC B)InChI=1S/C92H152N22O24/c1-27-92(26,83(137)103-57(36-39-63(94)119)61(117)44-55(35-38-62(93)118)71(125)100-56(46-115)43-54-32-29-28-30-33-54)113-82(136)90(22,23)112-75(129)66(48(4)5)104-74(128)60-34-31-41-114(60)84(138)91(24,25)110-73(127)59(42-47(2)3)101-65(121)45-96-77(131)85(12,13)111-76(130)67(49(6)7)105-81(135)89(20,21)109-72(126)58(37-40-64(95)120)102-68(122)50(8)97-79(133)87(16,17)107-70(124)52(10)99-80(134)88(18,19)108-69(123)51(9)98-78(132)86(14,15)106-53(11)116/h28-30,32-33,47-52,55-60,66-67,115H,27,31,34-46H2,1-26H3,(H2,93,118)(H2,94,119)(H2,95,120)(H,96,131)(H,97,133)(H,98,132)(H,99,134)(H,100,125)(H,101,121)(H,102,122)(H,103,137)(H,104,128)(H,105,135)(H,106,116)(H,107,124)(H,108,123)(H,109,126)(H,110,127)(H,111,130)(H,112,129)(H,113,136)/t50-,51-,52+,55+,56-,57-,58-,59-,60+,66+,67+,92+/m0/s1 3D Structure for NP0011778 (MTC B) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C92H152N22O24 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1950.3580 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1949.13498 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R)-6-[(2R)-2-(2-{2-[(1-{2-[2-(2-{2-[(2R)-2-{2-[(2S)-4-carbamoyl-2-[(2S)-2-[2-(2-{2-[2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido)-2-methylpropanamido]propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl)formamido]-3-methylbutanamido}-2-methylpropanamido)-2-methylbutanamido]-N3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxooctane-1,3,8-tricarboxamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R)-6-[(2R)-2-(2-{2-[(1-{2-[2-(2-{2-[(2R)-2-{2-[(2S)-4-carbamoyl-2-[(2S)-2-[2-(2-{2-[2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido)-2-methylpropanamido]propanamido]butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl)formamido]-3-methylbutanamido}-2-methylpropanamido)-2-methylbutanamido]-N3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-oxooctane-1,3,8-tricarboxamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C(C)(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(C)C)C(=O)NC(CCC(N)=O)C(=O)CC(CCC(N)=O)C(=O)NC(CO)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C92H152N22O24/c1-27-92(26,83(137)103-57(36-39-63(94)119)61(117)44-55(35-38-62(93)118)71(125)100-56(46-115)43-54-32-29-28-30-33-54)113-82(136)90(22,23)112-75(129)66(48(4)5)104-74(128)60-34-31-41-114(60)84(138)91(24,25)110-73(127)59(42-47(2)3)101-65(121)45-96-77(131)85(12,13)111-76(130)67(49(6)7)105-81(135)89(20,21)109-72(126)58(37-40-64(95)120)102-68(122)50(8)97-79(133)87(16,17)107-70(124)52(10)99-80(134)88(18,19)108-69(123)51(9)98-78(132)86(14,15)106-53(11)116/h28-30,32-33,47-52,55-60,66-67,115H,27,31,34-46H2,1-26H3,(H2,93,118)(H2,94,119)(H2,95,120)(H,96,131)(H,97,133)(H,98,132)(H,99,134)(H,100,125)(H,101,121)(H,102,122)(H,103,137)(H,104,128)(H,105,135)(H,106,116)(H,107,124)(H,108,123)(H,109,126)(H,110,127)(H,111,130)(H,112,129)(H,113,136) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OJGNICPVUZXGQM-UHFFFAOYSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Peptides | ||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA018638 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444884 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588286 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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