Showing NP-Card for Trichokindin-IIIb (NP0022683)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:52:25 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022683 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichokindin-IIIb | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichokindin-IIIb is found in Trichoderma harzianum. Based on a literature review very few articles have been published on Trichokindin-IIIb. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022683 (Trichokindin-IIIb)
Mrv1652307042108103D
268268 0 0 0 0 999 V2000
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M END
3D MOL for NP0022683 (Trichokindin-IIIb)
RDKit 3D
268268 0 0 0 0 0 0 0 0999 V2000
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124268 1 0
M END
3D SDF for NP0022683 (Trichokindin-IIIb)
Mrv1652307042108103D
268268 0 0 0 0 999 V2000
-5.3430 8.1873 3.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7930 -0.6639 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2073 -1.5208 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0917 -2.5900 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5045 -1.0232 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3079 -4.6798 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9841 -5.4811 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7312 -4.7498 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0131 -3.4812 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5179 -5.5575 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1523 -6.4934 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9130 -6.5307 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3941 -7.0352 -3.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9796 -3.9122 2.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1091 -3.4927 3.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3641 -4.5782 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2657 -3.0966 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8035 -2.4170 4.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4687 -2.4191 4.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7435 -4.4763 5.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7866 -5.1004 3.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4962 -4.5652 5.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2805 -0.9969 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3618 1.6994 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4211 2.5308 2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9123 0.9031 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1585 1.0741 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4791 2.0654 2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6772 0.2444 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0958 2.0774 4.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6835 2.7543 6.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7457 1.4080 7.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8179 0.4930 6.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0458 -0.0063 6.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6052 1.5089 4.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5242 1.1319 5.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8449 2.8998 6.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3926 3.6514 5.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 3.9873 7.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4424 0.9646 8.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2953 -1.6644 6.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6414 -3.1532 6.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4116 -3.0281 7.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7343 -1.2812 9.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 -2.2128 9.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3670 -0.5567 8.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3056 -2.8648 7.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0711 -4.9279 8.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9951 -5.9645 7.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -5.9852 9.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4254 7.5203 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7336 8.6922 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1865 8.5992 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0367 7.4344 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2494 8.5757 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4307 7.9326 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6044 6.8806 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7816 7.1874 -2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1278 6.9344 -4.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4475 6.2475 -4.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8773 5.4458 -5.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5814 4.5264 -2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8864 3.5809 -4.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8209 3.3020 -2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2576 2.0582 -4.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8148 2.8970 -7.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4144 0.2191 -5.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5511 1.6226 -5.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5404 0.1250 -8.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3610 1.6258 -9.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7443 2.3194 -8.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1275 2.7262 -7.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4153 -1.1602 -7.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9706 0.2888 -6.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2812 0.1881 -8.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0885 -0.7598 -6.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2076 -0.3716 -5.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0361 -0.8939 -7.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7555 0.7393 -7.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9045 0.0535 -9.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6291 -0.3610 -9.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4195 -1.6146 -9.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3881 -2.5488 -6.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8204 -4.9541 -8.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7381 -6.3472 -7.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3593 -5.6314 -7.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1003 -4.1319 -4.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3394 -5.8060 -5.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3049 -4.3615 -5.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8815 -6.2604 -4.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7714 -5.5578 -4.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6126 -5.4788 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2690 -5.7994 -2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0104 -7.7612 -3.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7501 -7.9390 -3.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5873 -10.0482 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0649 -9.6501 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2010 -3.9445 -4.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0780 -1.2859 -5.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8672 -0.1567 -3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6969 -1.4499 -2.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9495 -1.1797 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2497 -2.4447 -5.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8662 -2.2958 -4.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1842 0.1039 -6.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8359 -0.9098 -5.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0112 -1.6575 -6.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4881 0.1170 -6.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3443 1.3268 -4.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2213 -0.0468 -3.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0547 1.0320 -4.4012 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
13 11 1 6 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
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19 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
27 25 1 1 0 0 0
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36 37 1 0 0 0 0
36 38 2 0 0 0 0
33 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
42 40 1 6 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
42 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
49 47 1 1 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
49 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
60 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
66 64 1 6 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
66 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 2 0 0 0 0
3 73 1 6 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
76 79 1 6 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 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
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94 95 2 0 0 0 0
94 96 1 0 0 0 0
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97 99 1 0 0 0 0
97100 1 6 0 0 0
100101 2 0 0 0 0
100102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
103105 1 0 0 0 0
103106 1 1 0 0 0
106107 2 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
112114 2 0 0 0 0
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115116 2 0 0 0 0
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119120 1 0 0 0 0
118121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
122124 1 0 0 0 0
85 81 1 0 0 0 0
1125 1 0 0 0 0
1126 1 0 0 0 0
1127 1 0 0 0 0
2128 1 0 0 0 0
2129 1 0 0 0 0
4130 1 0 0 0 0
4131 1 0 0 0 0
4132 1 0 0 0 0
5133 1 0 0 0 0
8134 1 1 0 0 0
9135 1 0 0 0 0
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9137 1 0 0 0 0
10138 1 0 0 0 0
14139 1 0 0 0 0
14140 1 0 0 0 0
14141 1 0 0 0 0
15142 1 0 0 0 0
15143 1 0 0 0 0
15144 1 0 0 0 0
16145 1 0 0 0 0
19146 1 1 0 0 0
20147 1 0 0 0 0
20148 1 0 0 0 0
21149 1 6 0 0 0
22150 1 0 0 0 0
22151 1 0 0 0 0
22152 1 0 0 0 0
23153 1 0 0 0 0
23154 1 0 0 0 0
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28157 1 0 0 0 0
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29160 1 0 0 0 0
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30163 1 0 0 0 0
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34165 1 0 0 0 0
34166 1 0 0 0 0
35167 1 0 0 0 0
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44175 1 0 0 0 0
44176 1 0 0 0 0
45177 1 0 0 0 0
45178 1 0 0 0 0
45179 1 0 0 0 0
46180 1 0 0 0 0
50181 1 0 0 0 0
50182 1 0 0 0 0
50183 1 0 0 0 0
51184 1 0 0 0 0
51185 1 0 0 0 0
51186 1 0 0 0 0
52187 1 0 0 0 0
55188 1 1 0 0 0
56189 1 0 0 0 0
56190 1 0 0 0 0
56191 1 0 0 0 0
57192 1 0 0 0 0
60193 1 6 0 0 0
61194 1 0 0 0 0
61195 1 0 0 0 0
62196 1 0 0 0 0
63197 1 0 0 0 0
67198 1 0 0 0 0
67199 1 0 0 0 0
67200 1 0 0 0 0
68201 1 0 0 0 0
68202 1 0 0 0 0
68203 1 0 0 0 0
69204 1 0 0 0 0
71205 1 0 0 0 0
71206 1 0 0 0 0
71207 1 0 0 0 0
75208 1 0 0 0 0
77209 1 0 0 0 0
77210 1 0 0 0 0
77211 1 0 0 0 0
78212 1 0 0 0 0
78213 1 0 0 0 0
78214 1 0 0 0 0
82215 1 0 0 0 0
82216 1 0 0 0 0
83217 1 0 0 0 0
83218 1 0 0 0 0
84219 1 0 0 0 0
84220 1 0 0 0 0
85221 1 1 0 0 0
88222 1 0 0 0 0
89223 1 6 0 0 0
90224 1 0 0 0 0
90225 1 0 0 0 0
91226 1 6 0 0 0
92227 1 0 0 0 0
92228 1 0 0 0 0
92229 1 0 0 0 0
93230 1 0 0 0 0
93231 1 0 0 0 0
93232 1 0 0 0 0
96233 1 0 0 0 0
98234 1 0 0 0 0
98235 1 0 0 0 0
98236 1 0 0 0 0
99237 1 0 0 0 0
99238 1 0 0 0 0
99239 1 0 0 0 0
102240 1 0 0 0 0
104241 1 0 0 0 0
104242 1 0 0 0 0
104243 1 0 0 0 0
105244 1 0 0 0 0
105245 1 0 0 0 0
105246 1 0 0 0 0
108247 1 0 0 0 0
109248 1 6 0 0 0
110249 1 0 0 0 0
110250 1 0 0 0 0
111251 1 0 0 0 0
111252 1 0 0 0 0
113253 1 0 0 0 0
113254 1 0 0 0 0
117255 1 0 0 0 0
118256 1 6 0 0 0
119257 1 0 0 0 0
119258 1 0 0 0 0
120259 1 0 0 0 0
121260 1 0 0 0 0
121261 1 0 0 0 0
122262 1 6 0 0 0
123263 1 0 0 0 0
123264 1 0 0 0 0
123265 1 0 0 0 0
124266 1 0 0 0 0
124267 1 0 0 0 0
124268 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022683
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])[C@@](C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@](C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C([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])([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])[H])C([H])([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])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C82H144N20O22/c1-28-81(26,101-70(121)79(22,23)94-57(108)45(9)85-60(111)53(41-104)92-66(117)74(12,13)93-47(11)105)71(122)90-50(33-35-56(84)107)61(112)95-76(16,17)67(118)91-52(39-44(7)8)63(114)96-75(14,15)65(116)86-46(10)58(109)98-82(27,29-2)72(123)100-80(24,25)73(124)102-36-30-31-54(102)64(115)88-51(38-43(5)6)62(113)97-78(20,21)69(120)99-77(18,19)68(119)89-49(32-34-55(83)106)59(110)87-48(40-103)37-42(3)4/h42-46,48-54,103-104H,28-41H2,1-27H3,(H2,83,106)(H2,84,107)(H,85,111)(H,86,116)(H,87,110)(H,88,115)(H,89,119)(H,90,122)(H,91,118)(H,92,117)(H,93,105)(H,94,108)(H,95,112)(H,96,114)(H,97,113)(H,98,109)(H,99,120)(H,100,123)(H,101,121)/t45-,46-,48+,49+,50+,51+,52+,53-,54+,81-,82-/m0/s1
> <INCHI_KEY>
UAKAFTJYXDYGLH-UHFFFAOYSA-N
> <FORMULA>
C82H144N20O22
> <MOLECULAR_WEIGHT>
1762.172
> <EXACT_MASS>
1761.076406357
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
268
> <JCHEM_AVERAGE_POLARIZABILITY>
188.56653121174122
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-(2-{2-[(2R)-2-{[(2R)-1-{2-[(2S)-2-[(2S)-2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylbutanamido]butanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanamido}propanamido]-2-methylbutanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]pentanediamide
> <JCHEM_LOGP>
-4.593124997666663
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.695792056459984
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.326170259447817
> <JCHEM_POLAR_SURFACE_AREA>
641.6499999999999
> <JCHEM_REFRACTIVITY>
451.0760000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-{2-[(2R)-2-{[(2R)-1-{2-[(2S)-2-[(2S)-2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylbutanamido]butanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanamido}propanamido]-2-methylbutanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022683 (Trichokindin-IIIb)
RDKit 3D
268268 0 0 0 0 0 0 0 0999 V2000
-5.3430 8.1873 3.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8004 7.7718 3.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8334 6.2728 2.7606 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2443 5.8623 2.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1263 5.5708 3.7836 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9705 4.1534 3.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4867 3.4102 3.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1848 3.6227 5.0432 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7177 4.0223 4.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2460 2.2382 5.3057 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7397 1.1708 4.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022683 (Trichokindin-IIIb)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 -5.343 8.187 3.335 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.800 7.772 3.158 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.833 6.273 2.761 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.244 5.862 2.587 0.00 0.00 C+0 HETATM 5 N UNK 0 -6.126 5.571 3.784 0.00 0.00 N+0 HETATM 6 C UNK 0 -5.971 4.153 3.918 0.00 0.00 C+0 HETATM 7 O UNK 0 -6.487 3.410 3.087 0.00 0.00 O+0 HETATM 8 C UNK 0 -5.185 3.623 5.043 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.718 4.022 4.667 0.00 0.00 C+0 HETATM 10 N UNK 0 -5.246 2.238 5.306 0.00 0.00 N+0 HETATM 11 C UNK 0 -4.740 1.171 4.523 0.00 0.00 C+0 HETATM 12 O UNK 0 -4.163 1.427 3.438 0.00 0.00 O+0 HETATM 13 C UNK 0 -4.865 -0.243 4.945 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.317 -0.508 5.289 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.084 -0.473 6.229 0.00 0.00 C+0 HETATM 16 N UNK 0 -4.445 -1.098 3.890 0.00 0.00 N+0 HETATM 17 C UNK 0 -3.181 -1.125 3.280 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.237 -0.366 3.651 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.901 -2.083 2.121 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.969 -1.843 1.133 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.991 -2.647 -0.112 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.800 -2.529 -1.012 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.345 -4.115 0.159 0.00 0.00 C+0 HETATM 24 N UNK 0 -1.532 -1.858 1.722 0.00 0.00 N+0 HETATM 25 C UNK 0 -0.555 -2.896 1.686 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.881 -4.076 1.985 0.00 0.00 O+0 HETATM 27 C UNK 0 0.826 -2.585 1.310 0.00 0.00 C+0 HETATM 28 C UNK 0 1.420 -1.575 2.330 0.00 0.00 C+0 HETATM 29 C UNK 0 0.815 -1.889 -0.020 0.00 0.00 C+0 HETATM 30 N UNK 0 1.717 -3.736 1.266 0.00 0.00 N+0 HETATM 31 C UNK 0 3.076 -3.469 1.070 0.00 0.00 C+0 HETATM 32 O UNK 0 3.485 -2.254 0.924 0.00 0.00 O+0 HETATM 33 C UNK 0 4.175 -4.460 1.010 0.00 0.00 C+0 HETATM 34 C UNK 0 4.644 -4.463 -0.456 0.00 0.00 C+0 HETATM 35 C UNK 0 5.706 -5.487 -0.712 0.00 0.00 C+0 HETATM 36 C UNK 0 6.168 -5.406 -2.106 0.00 0.00 C+0 HETATM 37 N UNK 0 6.923 -6.448 -2.727 0.00 0.00 N+0 HETATM 38 O UNK 0 5.923 -4.410 -2.833 0.00 0.00 O+0 HETATM 39 N UNK 0 5.250 -3.863 1.842 0.00 0.00 N+0 HETATM 40 C UNK 0 6.419 -3.249 1.532 0.00 0.00 C+0 HETATM 41 O UNK 0 6.864 -3.038 0.393 0.00 0.00 O+0 HETATM 42 C UNK 0 7.316 -2.726 2.639 0.00 0.00 C+0 HETATM 43 C UNK 0 8.638 -3.541 2.551 0.00 0.00 C+0 HETATM 44 C UNK 0 6.815 -2.925 4.002 0.00 0.00 C+0 HETATM 45 C UNK 0 6.667 -4.343 4.454 0.00 0.00 C+0 HETATM 46 N UNK 0 7.644 -1.361 2.324 0.00 0.00 N+0 HETATM 47 C UNK 0 8.380 -0.496 3.114 0.00 0.00 C+0 HETATM 48 O UNK 0 8.889 -0.896 4.231 0.00 0.00 O+0 HETATM 49 C UNK 0 8.648 0.931 2.792 0.00 0.00 C+0 HETATM 50 C UNK 0 7.757 1.534 1.763 0.00 0.00 C+0 HETATM 51 C UNK 0 10.085 1.094 2.418 0.00 0.00 C+0 HETATM 52 N UNK 0 8.369 1.586 4.130 0.00 0.00 N+0 HETATM 53 C UNK 0 7.063 1.405 4.543 0.00 0.00 C+0 HETATM 54 O UNK 0 6.278 0.747 3.747 0.00 0.00 O+0 HETATM 55 C UNK 0 6.375 1.823 5.763 0.00 0.00 C+0 HETATM 56 C UNK 0 6.786 0.800 6.910 0.00 0.00 C+0 HETATM 57 N UNK 0 4.956 1.686 5.674 0.00 0.00 N+0 HETATM 58 C UNK 0 4.006 1.731 6.712 0.00 0.00 C+0 HETATM 59 O UNK 0 4.322 1.884 7.889 0.00 0.00 O+0 HETATM 60 C UNK 0 2.551 1.576 6.357 0.00 0.00 C+0 HETATM 61 C UNK 0 1.939 2.913 6.467 0.00 0.00 C+0 HETATM 62 O UNK 0 2.023 3.479 7.743 0.00 0.00 O+0 HETATM 63 N UNK 0 1.921 0.613 7.279 0.00 0.00 N+0 HETATM 64 C UNK 0 1.997 -0.759 6.981 0.00 0.00 C+0 HETATM 65 O UNK 0 2.651 -1.069 5.902 0.00 0.00 O+0 HETATM 66 C UNK 0 1.437 -1.904 7.723 0.00 0.00 C+0 HETATM 67 C UNK 0 0.233 -2.493 6.971 0.00 0.00 C+0 HETATM 68 C UNK 0 0.945 -1.518 9.073 0.00 0.00 C+0 HETATM 69 N UNK 0 2.395 -3.002 7.742 0.00 0.00 N+0 HETATM 70 C UNK 0 2.072 -4.216 8.365 0.00 0.00 C+0 HETATM 71 C UNK 0 3.048 -5.363 8.406 0.00 0.00 C+0 HETATM 72 O UNK 0 0.953 -4.419 8.922 0.00 0.00 O+0 HETATM 73 C UNK 0 -6.064 6.274 1.475 0.00 0.00 C+0 HETATM 74 O UNK 0 -5.005 5.644 1.386 0.00 0.00 O+0 HETATM 75 N UNK 0 -6.532 7.018 0.326 0.00 0.00 N+0 HETATM 76 C UNK 0 -5.777 7.050 -0.902 0.00 0.00 C+0 HETATM 77 C UNK 0 -6.461 7.974 -1.877 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.412 7.609 -0.583 0.00 0.00 C+0 HETATM 79 C UNK 0 -5.692 5.667 -1.480 0.00 0.00 C+0 HETATM 80 O UNK 0 -6.253 4.728 -0.842 0.00 0.00 O+0 HETATM 81 N UNK 0 -4.998 5.429 -2.692 0.00 0.00 N+0 HETATM 82 C UNK 0 -4.392 6.443 -3.535 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.404 5.699 -4.423 0.00 0.00 C+0 HETATM 84 C UNK 0 -3.231 4.365 -3.704 0.00 0.00 C+0 HETATM 85 C UNK 0 -4.699 4.155 -3.268 0.00 0.00 C+0 HETATM 86 C UNK 0 -5.407 3.834 -4.550 0.00 0.00 C+0 HETATM 87 O UNK 0 -6.266 4.601 -5.005 0.00 0.00 O+0 HETATM 88 N UNK 0 -5.018 2.625 -5.155 0.00 0.00 N+0 HETATM 89 C UNK 0 -5.522 2.019 -6.388 0.00 0.00 C+0 HETATM 90 C UNK 0 -6.708 1.158 -6.287 0.00 0.00 C+0 HETATM 91 C UNK 0 -7.254 0.710 -7.617 0.00 0.00 C+0 HETATM 92 C UNK 0 -7.679 1.926 -8.465 0.00 0.00 C+0 HETATM 93 C UNK 0 -8.543 -0.075 -7.387 0.00 0.00 C+0 HETATM 94 C UNK 0 -4.342 1.281 -6.955 0.00 0.00 C+0 HETATM 95 O UNK 0 -3.362 2.030 -7.217 0.00 0.00 O+0 HETATM 96 N UNK 0 -4.286 -0.083 -7.148 0.00 0.00 N+0 HETATM 97 C UNK 0 -3.121 -0.836 -7.656 0.00 0.00 C+0 HETATM 98 C UNK 0 -1.949 -0.351 -6.787 0.00 0.00 C+0 HETATM 99 C UNK 0 -2.793 -0.613 -9.077 0.00 0.00 C+0 HETATM 100 C UNK 0 -3.351 -2.301 -7.300 0.00 0.00 C+0 HETATM 101 O UNK 0 -4.526 -2.721 -7.517 0.00 0.00 O+0 HETATM 102 N UNK 0 -2.364 -3.072 -6.780 0.00 0.00 N+0 HETATM 103 C UNK 0 -2.207 -4.413 -6.324 0.00 0.00 C+0 HETATM 104 C UNK 0 -2.310 -5.432 -7.423 0.00 0.00 C+0 HETATM 105 C UNK 0 -3.320 -4.735 -5.354 0.00 0.00 C+0 HETATM 106 C UNK 0 -0.929 -4.602 -5.592 0.00 0.00 C+0 HETATM 107 O UNK 0 -0.106 -3.545 -5.992 0.00 0.00 O+0 HETATM 108 N UNK 0 -0.351 -5.386 -4.722 0.00 0.00 N+0 HETATM 109 C UNK 0 0.977 -5.293 -4.162 0.00 0.00 C+0 HETATM 110 C UNK 0 1.191 -5.948 -2.867 0.00 0.00 C+0 HETATM 111 C UNK 0 0.936 -7.430 -2.867 0.00 0.00 C+0 HETATM 112 C UNK 0 1.131 -7.969 -1.486 0.00 0.00 C+0 HETATM 113 N UNK 0 0.860 -9.335 -1.182 0.00 0.00 N+0 HETATM 114 O UNK 0 1.545 -7.275 -0.514 0.00 0.00 O+0 HETATM 115 C UNK 0 1.201 -3.781 -4.048 0.00 0.00 C+0 HETATM 116 O UNK 0 0.235 -3.090 -3.671 0.00 0.00 O+0 HETATM 117 N UNK 0 2.446 -3.242 -4.391 0.00 0.00 N+0 HETATM 118 C UNK 0 2.813 -1.840 -4.484 0.00 0.00 C+0 HETATM 119 C UNK 0 2.763 -1.256 -3.094 0.00 0.00 C+0 HETATM 120 O UNK 0 3.611 -1.886 -2.229 0.00 0.00 O+0 HETATM 121 C UNK 0 4.153 -1.759 -5.085 0.00 0.00 C+0 HETATM 122 C UNK 0 4.774 -0.447 -5.367 0.00 0.00 C+0 HETATM 123 C UNK 0 6.160 -0.754 -6.007 0.00 0.00 C+0 HETATM 124 C UNK 0 5.071 0.469 -4.236 0.00 0.00 C+0 HETATM 125 H UNK 0 -5.279 8.669 4.346 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.057 9.005 2.622 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.645 7.338 3.293 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.198 8.363 2.321 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.379 7.962 4.062 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.415 5.139 1.741 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.566 5.328 3.524 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.933 6.739 2.462 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.655 6.167 4.541 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.410 4.189 5.973 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.756 5.137 4.759 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.030 3.638 5.405 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.544 3.787 3.626 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.731 1.946 6.215 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.510 -1.589 5.211 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.518 -0.254 6.365 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.015 0.026 4.606 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.522 0.258 6.973 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.289 -1.471 6.593 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.013 -0.215 6.142 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.154 -1.799 3.555 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.988 -3.108 2.570 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.943 -0.768 0.823 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.946 -1.967 1.653 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.862 -2.247 -0.717 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.462 -1.454 -0.968 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.955 -3.156 -0.760 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.139 -2.773 -2.053 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.507 -4.279 1.255 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.297 -4.389 -0.320 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.547 -4.738 -0.272 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.224 -0.894 1.452 0.00 0.00 H+0 HETATM 157 H UNK 0 0.576 -1.296 2.979 0.00 0.00 H+0 HETATM 158 H UNK 0 2.200 -2.077 2.924 0.00 0.00 H+0 HETATM 159 H UNK 0 1.793 -0.664 1.821 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.207 -1.521 -0.214 0.00 0.00 H+0 HETATM 161 H UNK 0 1.092 -2.590 -0.839 0.00 0.00 H+0 HETATM 162 H UNK 0 1.504 -1.023 0.004 0.00 0.00 H+0 HETATM 163 H UNK 0 1.308 -4.680 1.379 0.00 0.00 H+0 HETATM 164 H UNK 0 3.984 -5.481 1.285 0.00 0.00 H+0 HETATM 165 H UNK 0 3.731 -4.750 -1.029 0.00 0.00 H+0 HETATM 166 H UNK 0 5.013 -3.481 -0.717 0.00 0.00 H+0 HETATM 167 H UNK 0 6.518 -5.558 -0.010 0.00 0.00 H+0 HETATM 168 H UNK 0 5.152 -6.493 -0.639 0.00 0.00 H+0 HETATM 169 H UNK 0 7.913 -6.531 -2.467 0.00 0.00 H+0 HETATM 170 H UNK 0 6.394 -7.035 -3.418 0.00 0.00 H+0 HETATM 171 H UNK 0 4.980 -3.912 2.896 0.00 0.00 H+0 HETATM 172 H UNK 0 9.109 -3.493 3.535 0.00 0.00 H+0 HETATM 173 H UNK 0 8.364 -4.578 2.329 0.00 0.00 H+0 HETATM 174 H UNK 0 9.266 -3.097 1.730 0.00 0.00 H+0 HETATM 175 H UNK 0 5.803 -2.417 4.156 0.00 0.00 H+0 HETATM 176 H UNK 0 7.469 -2.419 4.721 0.00 0.00 H+0 HETATM 177 H UNK 0 5.744 -4.476 5.004 0.00 0.00 H+0 HETATM 178 H UNK 0 6.787 -5.100 3.681 0.00 0.00 H+0 HETATM 179 H UNK 0 7.496 -4.565 5.226 0.00 0.00 H+0 HETATM 180 H UNK 0 7.281 -0.997 1.382 0.00 0.00 H+0 HETATM 181 H UNK 0 8.362 1.699 0.846 0.00 0.00 H+0 HETATM 182 H UNK 0 7.421 2.531 2.116 0.00 0.00 H+0 HETATM 183 H UNK 0 6.912 0.903 1.462 0.00 0.00 H+0 HETATM 184 H UNK 0 10.159 1.074 1.300 0.00 0.00 H+0 HETATM 185 H UNK 0 10.479 2.065 2.789 0.00 0.00 H+0 HETATM 186 H UNK 0 10.677 0.244 2.834 0.00 0.00 H+0 HETATM 187 H UNK 0 9.096 2.077 4.578 0.00 0.00 H+0 HETATM 188 H UNK 0 6.684 2.754 6.174 0.00 0.00 H+0 HETATM 189 H UNK 0 6.746 1.408 7.831 0.00 0.00 H+0 HETATM 190 H UNK 0 7.818 0.493 6.701 0.00 0.00 H+0 HETATM 191 H UNK 0 6.046 -0.006 6.922 0.00 0.00 H+0 HETATM 192 H UNK 0 4.605 1.509 4.665 0.00 0.00 H+0 HETATM 193 H UNK 0 2.524 1.132 5.363 0.00 0.00 H+0 HETATM 194 H UNK 0 0.845 2.900 6.223 0.00 0.00 H+0 HETATM 195 H UNK 0 2.393 3.651 5.771 0.00 0.00 H+0 HETATM 196 H UNK 0 1.230 3.987 7.998 0.00 0.00 H+0 HETATM 197 H UNK 0 1.442 0.965 8.116 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.295 -1.664 6.481 0.00 0.00 H+0 HETATM 199 H UNK 0 0.641 -3.153 6.190 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.412 -3.028 7.694 0.00 0.00 H+0 HETATM 201 H UNK 0 1.734 -1.281 9.812 0.00 0.00 H+0 HETATM 202 H UNK 0 0.178 -2.213 9.480 0.00 0.00 H+0 HETATM 203 H UNK 0 0.367 -0.557 8.942 0.00 0.00 H+0 HETATM 204 H UNK 0 3.306 -2.865 7.279 0.00 0.00 H+0 HETATM 205 H UNK 0 4.071 -4.928 8.504 0.00 0.00 H+0 HETATM 206 H UNK 0 2.995 -5.965 7.486 0.00 0.00 H+0 HETATM 207 H UNK 0 2.866 -5.985 9.278 0.00 0.00 H+0 HETATM 208 H UNK 0 -7.425 7.520 0.443 0.00 0.00 H+0 HETATM 209 H UNK 0 -5.734 8.692 -2.333 0.00 0.00 H+0 HETATM 210 H UNK 0 -7.186 8.599 -1.310 0.00 0.00 H+0 HETATM 211 H UNK 0 -7.037 7.434 -2.661 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.249 8.576 -1.115 0.00 0.00 H+0 HETATM 213 H UNK 0 -4.431 7.933 0.499 0.00 0.00 H+0 HETATM 214 H UNK 0 -3.604 6.881 -0.650 0.00 0.00 H+0 HETATM 215 H UNK 0 -3.782 7.187 -2.984 0.00 0.00 H+0 HETATM 216 H UNK 0 -5.128 6.934 -4.209 0.00 0.00 H+0 HETATM 217 H UNK 0 -2.447 6.247 -4.510 0.00 0.00 H+0 HETATM 218 H UNK 0 -3.877 5.446 -5.390 0.00 0.00 H+0 HETATM 219 H UNK 0 -2.581 4.526 -2.844 0.00 0.00 H+0 HETATM 220 H UNK 0 -2.886 3.581 -4.401 0.00 0.00 H+0 HETATM 221 H UNK 0 -4.821 3.302 -2.598 0.00 0.00 H+0 HETATM 222 H UNK 0 -4.258 2.058 -4.650 0.00 0.00 H+0 HETATM 223 H UNK 0 -5.815 2.897 -7.008 0.00 0.00 H+0 HETATM 224 H UNK 0 -6.414 0.219 -5.754 0.00 0.00 H+0 HETATM 225 H UNK 0 -7.551 1.623 -5.731 0.00 0.00 H+0 HETATM 226 H UNK 0 -6.540 0.125 -8.173 0.00 0.00 H+0 HETATM 227 H UNK 0 -8.361 1.626 -9.277 0.00 0.00 H+0 HETATM 228 H UNK 0 -6.744 2.319 -8.993 0.00 0.00 H+0 HETATM 229 H UNK 0 -8.127 2.726 -7.862 0.00 0.00 H+0 HETATM 230 H UNK 0 -8.415 -1.160 -7.460 0.00 0.00 H+0 HETATM 231 H UNK 0 -8.971 0.289 -6.430 0.00 0.00 H+0 HETATM 232 H UNK 0 -9.281 0.188 -8.188 0.00 0.00 H+0 HETATM 233 H UNK 0 -5.088 -0.760 -6.883 0.00 0.00 H+0 HETATM 234 H UNK 0 -2.208 -0.372 -5.715 0.00 0.00 H+0 HETATM 235 H UNK 0 -1.036 -0.894 -7.075 0.00 0.00 H+0 HETATM 236 H UNK 0 -1.756 0.739 -7.041 0.00 0.00 H+0 HETATM 237 H UNK 0 -1.905 0.054 -9.208 0.00 0.00 H+0 HETATM 238 H UNK 0 -3.629 -0.361 -9.740 0.00 0.00 H+0 HETATM 239 H UNK 0 -2.420 -1.615 -9.472 0.00 0.00 H+0 HETATM 240 H UNK 0 -1.388 -2.549 -6.695 0.00 0.00 H+0 HETATM 241 H UNK 0 -1.820 -4.954 -8.317 0.00 0.00 H+0 HETATM 242 H UNK 0 -1.738 -6.347 -7.123 0.00 0.00 H+0 HETATM 243 H UNK 0 -3.359 -5.631 -7.665 0.00 0.00 H+0 HETATM 244 H UNK 0 -3.100 -4.132 -4.437 0.00 0.00 H+0 HETATM 245 H UNK 0 -3.339 -5.806 -5.099 0.00 0.00 H+0 HETATM 246 H UNK 0 -4.305 -4.362 -5.705 0.00 0.00 H+0 HETATM 247 H UNK 0 -0.882 -6.260 -4.339 0.00 0.00 H+0 HETATM 248 H UNK 0 1.771 -5.558 -4.907 0.00 0.00 H+0 HETATM 249 H UNK 0 0.613 -5.479 -2.028 0.00 0.00 H+0 HETATM 250 H UNK 0 2.269 -5.799 -2.559 0.00 0.00 H+0 HETATM 251 H UNK 0 0.010 -7.761 -3.333 0.00 0.00 H+0 HETATM 252 H UNK 0 1.750 -7.939 -3.476 0.00 0.00 H+0 HETATM 253 H UNK 0 1.587 -10.048 -1.327 0.00 0.00 H+0 HETATM 254 H UNK 0 -0.065 -9.650 -0.814 0.00 0.00 H+0 HETATM 255 H UNK 0 3.201 -3.945 -4.599 0.00 0.00 H+0 HETATM 256 H UNK 0 2.078 -1.286 -5.125 0.00 0.00 H+0 HETATM 257 H UNK 0 2.867 -0.157 -3.071 0.00 0.00 H+0 HETATM 258 H UNK 0 1.697 -1.450 -2.730 0.00 0.00 H+0 HETATM 259 H UNK 0 3.950 -1.180 -1.600 0.00 0.00 H+0 HETATM 260 H UNK 0 4.250 -2.445 -5.989 0.00 0.00 H+0 HETATM 261 H UNK 0 4.866 -2.296 -4.348 0.00 0.00 H+0 HETATM 262 H UNK 0 4.184 0.104 -6.179 0.00 0.00 H+0 HETATM 263 H UNK 0 6.836 -0.910 -5.159 0.00 0.00 H+0 HETATM 264 H UNK 0 6.011 -1.658 -6.594 0.00 0.00 H+0 HETATM 265 H UNK 0 6.488 0.117 -6.615 0.00 0.00 H+0 HETATM 266 H UNK 0 4.344 1.327 -4.117 0.00 0.00 H+0 HETATM 267 H UNK 0 5.221 -0.047 -3.276 0.00 0.00 H+0 HETATM 268 H UNK 0 6.055 1.032 -4.401 0.00 0.00 H+0 CONECT 1 2 125 126 127 CONECT 2 1 3 128 129 CONECT 3 2 4 5 73 CONECT 4 3 130 131 132 CONECT 5 3 6 133 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 134 CONECT 9 8 135 136 137 CONECT 10 8 11 138 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 16 CONECT 14 13 139 140 141 CONECT 15 13 142 143 144 CONECT 16 13 17 145 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 24 146 CONECT 20 19 21 147 148 CONECT 21 20 22 23 149 CONECT 22 21 150 151 152 CONECT 23 21 153 154 155 CONECT 24 19 25 156 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 29 30 CONECT 28 27 157 158 159 CONECT 29 27 160 161 162 CONECT 30 27 31 163 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 39 164 CONECT 34 33 35 165 166 CONECT 35 34 36 167 168 CONECT 36 35 37 38 CONECT 37 36 169 170 CONECT 38 36 CONECT 39 33 40 171 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 44 46 CONECT 43 42 172 173 174 CONECT 44 42 45 175 176 CONECT 45 44 177 178 179 CONECT 46 42 47 180 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 51 52 CONECT 50 49 181 182 183 CONECT 51 49 184 185 186 CONECT 52 49 53 187 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 57 188 CONECT 56 55 189 190 191 CONECT 57 55 58 192 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 63 193 CONECT 61 60 62 194 195 CONECT 62 61 196 CONECT 63 60 64 197 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 68 69 CONECT 67 66 198 199 200 CONECT 68 66 201 202 203 CONECT 69 66 70 204 CONECT 70 69 71 72 CONECT 71 70 205 206 207 CONECT 72 70 CONECT 73 3 74 75 CONECT 74 73 CONECT 75 73 76 208 CONECT 76 75 77 78 79 CONECT 77 76 209 210 211 CONECT 78 76 212 213 214 CONECT 79 76 80 81 CONECT 80 79 CONECT 81 79 82 85 CONECT 82 81 83 215 216 CONECT 83 82 84 217 218 CONECT 84 83 85 219 220 CONECT 85 84 86 81 221 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 222 CONECT 89 88 90 94 223 CONECT 90 89 91 224 225 CONECT 91 90 92 93 226 CONECT 92 91 227 228 229 CONECT 93 91 230 231 232 CONECT 94 89 95 96 CONECT 95 94 CONECT 96 94 97 233 CONECT 97 96 98 99 100 CONECT 98 97 234 235 236 CONECT 99 97 237 238 239 CONECT 100 97 101 102 CONECT 101 100 CONECT 102 100 103 240 CONECT 103 102 104 105 106 CONECT 104 103 241 242 243 CONECT 105 103 244 245 246 CONECT 106 103 107 108 CONECT 107 106 CONECT 108 106 109 247 CONECT 109 108 110 115 248 CONECT 110 109 111 249 250 CONECT 111 110 112 251 252 CONECT 112 111 113 114 CONECT 113 112 253 254 CONECT 114 112 CONECT 115 109 116 117 CONECT 116 115 CONECT 117 115 118 255 CONECT 118 117 119 121 256 CONECT 119 118 120 257 258 CONECT 120 119 259 CONECT 121 118 122 260 261 CONECT 122 121 123 124 262 CONECT 123 122 263 264 265 CONECT 124 122 266 267 268 CONECT 125 1 CONECT 126 1 CONECT 127 1 CONECT 128 2 CONECT 129 2 CONECT 130 4 CONECT 131 4 CONECT 132 4 CONECT 133 5 CONECT 134 8 CONECT 135 9 CONECT 136 9 CONECT 137 9 CONECT 138 10 CONECT 139 14 CONECT 140 14 CONECT 141 14 CONECT 142 15 CONECT 143 15 CONECT 144 15 CONECT 145 16 CONECT 146 19 CONECT 147 20 CONECT 148 20 CONECT 149 21 CONECT 150 22 CONECT 151 22 CONECT 152 22 CONECT 153 23 CONECT 154 23 CONECT 155 23 CONECT 156 24 CONECT 157 28 CONECT 158 28 CONECT 159 28 CONECT 160 29 CONECT 161 29 CONECT 162 29 CONECT 163 30 CONECT 164 33 CONECT 165 34 CONECT 166 34 CONECT 167 35 CONECT 168 35 CONECT 169 37 CONECT 170 37 CONECT 171 39 CONECT 172 43 CONECT 173 43 CONECT 174 43 CONECT 175 44 CONECT 176 44 CONECT 177 45 CONECT 178 45 CONECT 179 45 CONECT 180 46 CONECT 181 50 CONECT 182 50 CONECT 183 50 CONECT 184 51 CONECT 185 51 CONECT 186 51 CONECT 187 52 CONECT 188 55 CONECT 189 56 CONECT 190 56 CONECT 191 56 CONECT 192 57 CONECT 193 60 CONECT 194 61 CONECT 195 61 CONECT 196 62 CONECT 197 63 CONECT 198 67 CONECT 199 67 CONECT 200 67 CONECT 201 68 CONECT 202 68 CONECT 203 68 CONECT 204 69 CONECT 205 71 CONECT 206 71 CONECT 207 71 CONECT 208 75 CONECT 209 77 CONECT 210 77 CONECT 211 77 CONECT 212 78 CONECT 213 78 CONECT 214 78 CONECT 215 82 CONECT 216 82 CONECT 217 83 CONECT 218 83 CONECT 219 84 CONECT 220 84 CONECT 221 85 CONECT 222 88 CONECT 223 89 CONECT 224 90 CONECT 225 90 CONECT 226 91 CONECT 227 92 CONECT 228 92 CONECT 229 92 CONECT 230 93 CONECT 231 93 CONECT 232 93 CONECT 233 96 CONECT 234 98 CONECT 235 98 CONECT 236 98 CONECT 237 99 CONECT 238 99 CONECT 239 99 CONECT 240 102 CONECT 241 104 CONECT 242 104 CONECT 243 104 CONECT 244 105 CONECT 245 105 CONECT 246 105 CONECT 247 108 CONECT 248 109 CONECT 249 110 CONECT 250 110 CONECT 251 111 CONECT 252 111 CONECT 253 113 CONECT 254 113 CONECT 255 117 CONECT 256 118 CONECT 257 119 CONECT 258 119 CONECT 259 120 CONECT 260 121 CONECT 261 121 CONECT 262 122 CONECT 263 123 CONECT 264 123 CONECT 265 123 CONECT 266 124 CONECT 267 124 CONECT 268 124 MASTER 0 0 0 0 0 0 0 0 268 0 536 0 END SMILES for NP0022683 (Trichokindin-IIIb)[H]OC([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])[C@@](C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@](C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C([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])([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])[H])C([H])([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])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0022683 (Trichokindin-IIIb)InChI=1S/C82H144N20O22/c1-28-81(26,101-70(121)79(22,23)94-57(108)45(9)85-60(111)53(41-104)92-66(117)74(12,13)93-47(11)105)71(122)90-50(33-35-56(84)107)61(112)95-76(16,17)67(118)91-52(39-44(7)8)63(114)96-75(14,15)65(116)86-46(10)58(109)98-82(27,29-2)72(123)100-80(24,25)73(124)102-36-30-31-54(102)64(115)88-51(38-43(5)6)62(113)97-78(20,21)69(120)99-77(18,19)68(119)89-49(32-34-55(83)106)59(110)87-48(40-103)37-42(3)4/h42-46,48-54,103-104H,28-41H2,1-27H3,(H2,83,106)(H2,84,107)(H,85,111)(H,86,116)(H,87,110)(H,88,115)(H,89,119)(H,90,122)(H,91,118)(H,92,117)(H,93,105)(H,94,108)(H,95,112)(H,96,114)(H,97,113)(H,98,109)(H,99,120)(H,100,123)(H,101,121)/t45-,46-,48+,49+,50+,51+,52+,53-,54+,81-,82-/m0/s1 3D Structure for NP0022683 (Trichokindin-IIIb) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C82H144N20O22 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1762.1720 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1761.07641 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-(2-{2-[(2R)-2-{[(2R)-1-{2-[(2S)-2-[(2S)-2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylbutanamido]butanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanamido}propanamido]-2-methylbutanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-(2-{2-[(2R)-2-{[(2R)-1-{2-[(2S)-2-[(2S)-2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylbutanamido]butanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanamido}propanamido]-2-methylbutanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(CC)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(C)=O)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C82H144N20O22/c1-28-81(26,101-70(121)79(22,23)94-57(108)45(9)85-60(111)53(41-104)92-66(117)74(12,13)93-47(11)105)71(122)90-50(33-35-56(84)107)61(112)95-76(16,17)67(118)91-52(39-44(7)8)63(114)96-75(14,15)65(116)86-46(10)58(109)98-82(27,29-2)72(123)100-80(24,25)73(124)102-36-30-31-54(102)64(115)88-51(38-43(5)6)62(113)97-78(20,21)69(120)99-77(18,19)68(119)89-49(32-34-55(83)106)59(110)87-48(40-103)37-42(3)4/h42-46,48-54,103-104H,28-41H2,1-27H3,(H2,83,106)(H2,84,107)(H,85,111)(H,86,116)(H,87,110)(H,88,115)(H,89,119)(H,90,122)(H,91,118)(H,92,117)(H,93,105)(H,94,108)(H,95,112)(H,96,114)(H,97,113)(H,98,109)(H,99,120)(H,100,123)(H,101,121) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UAKAFTJYXDYGLH-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 | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA009096 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444128 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585621 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
