Showing NP-Card for Chlorofusin (NP0003728)
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:53:54 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:13 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003728 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chlorofusin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-[(5R,8S,11R,14R,17R,20S,23S)-17-{3-[(3S,4S,7S)-7-(butanoyloxy)-5-chloro-4,7-dimethyl-6,8-dioxo-4,6,7,8-tetrahydro-2H-spiro[isoquinoline-3,2'-oxolane]-2-yl]propyl}-3,6,9,12,15,18,21,24,27-nonahydroxy-26-[(C-hydroxycarbonimidoyl)methyl]-8,20-bis[(1R)-1-hydroxyethyl]-23-methyl-5,11-bis(2-methylpropyl)-14-octyl-1,4,7,10,13,16,19,22,25-nonaazacycloheptacosa-1(27),3,6,9,12,15,18,21,24-nonaen-2-yl]ethanimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Chlorofusin is found in Fusarium sp. It was first documented in 2001 (PMID: 11456567). Based on a literature review very few articles have been published on 2-[(5R,8S,11R,14R,17R,20S,23S)-17-{3-[(3S,4S,7S)-7-(butanoyloxy)-5-chloro-4,7-dimethyl-6,8-dioxo-4,6,7,8-tetrahydro-2H-spiro[isoquinoline-3,2'-oxolane]-2-yl]propyl}-3,6,9,12,15,18,21,24,27-nonahydroxy-26-[(C-hydroxycarbonimidoyl)methyl]-8,20-bis[(1R)-1-hydroxyethyl]-23-methyl-5,11-bis(2-methylpropyl)-14-octyl-1,4,7,10,13,16,19,22,25-nonaazacycloheptacosa-1(27),3,6,9,12,15,18,21,24-nonaen-2-yl]ethanimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003728 (Chlorofusin)
Mrv1652307012117483D
196199 0 0 0 0 999 V2000
1.3974 -11.2942 -2.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
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69175 1 0 0 0 0
74176 1 0 0 0 0
74177 1 0 0 0 0
74178 1 0 0 0 0
78179 1 0 0 0 0
78180 1 0 0 0 0
79181 1 0 0 0 0
79182 1 0 0 0 0
80183 1 0 0 0 0
80184 1 0 0 0 0
80185 1 0 0 0 0
86186 1 6 0 0 0
87187 1 0 0 0 0
87188 1 0 0 0 0
87189 1 0 0 0 0
89190 1 0 0 0 0
89191 1 0 0 0 0
90192 1 0 0 0 0
90193 1 0 0 0 0
91194 1 0 0 0 0
91195 1 0 0 0 0
93196 1 0 0 0 0
M END
3D MOL for NP0003728 (Chlorofusin)
RDKit 3D
196199 0 0 0 0 0 0 0 0999 V2000
1.3974 -11.2942 -2.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5397 -10.2944 -3.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9193 -8.9272 -2.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9073 0.2719 1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1393 0.5365 1.1653 C 0 0 1 0 0 0 0 0 0 0 0 0
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-11.1569 1.1702 2.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7713 4.3006 -2.4272 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3332 0.2877 -2.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1441 -0.8271 -2.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7909 0.2058 -1.6963 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3990 1.5481 -1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8164 1.7469 -1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2285 1.4166 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6056 1.7846 0.2861 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5769 0.7493 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8457 1.0427 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8274 -0.0693 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4945 -1.1505 0.3806 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1140 0.1911 -0.8183 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1459 -0.4490 -2.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1980 -0.4215 -0.1187 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4864 -0.1347 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7532 0.7035 1.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5986 -0.7345 1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5769 -0.2846 3.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7191 -0.9131 4.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4267 1.6173 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6305 2.0115 -1.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4218 2.6416 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8019 4.2995 -1.3480 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.1676 2.4047 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2273 3.5377 -0.2541 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9867 4.5839 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9573 3.1568 0.5078 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8987 4.1496 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8609 5.0186 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3984 4.0689 2.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3143 3.2531 1.8582 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8474 -0.3617 -0.3756 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9948 -1.6875 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0659 -2.0149 0.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4065 -10.8280 -3.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5812 -12.1418 -3.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4036 -11.6408 -1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 -10.2663 -4.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3399 -10.4587 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7166 -8.1917 -2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0604 -8.7588 -3.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6277 -9.8018 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1959 -9.2592 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3215 -7.8320 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0729 -6.4550 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5617 -6.8089 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 -5.3727 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1973 -5.0729 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2586 -3.8607 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3047 -3.6588 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2792 -0.4175 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8143 2.2465 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2530 2.0554 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2712 2.6682 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3936 0.9501 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 0.3076 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5364 1.8814 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3504 -0.2761 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.3793 -1.5122 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0111 0.0302 -2.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4860 -1.8298 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.5845 0.8003 3.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4007 -1.9168 4.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.9805 4.1690 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4612 4.7701 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8688 3.7267 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1292 4.7726 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7976 5.3111 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4990 5.8833 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8760 4.5647 3.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5828 3.4029 2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7553 0.3773 0.4051 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 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
13 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
21 25 1 0
25 26 1 0
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26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
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36 37 1 0
37 38 1 0
38 39 1 0
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36 41 1 0
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42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 2 0
44 49 1 0
49 50 1 0
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50 52 1 0
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54 55 1 0
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55 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
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62 64 1 0
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65 66 1 0
66 67 1 0
67 68 1 0
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73 74 1 0
73 75 1 1
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76 78 1 0
78 79 1 0
79 80 1 0
73 81 1 0
81 82 2 0
81 83 1 0
83 84 1 0
83 85 2 0
85 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
64 93 1 0
93 94 1 0
94 95 2 0
94 9 1 0
88 68 1 0
85 70 1 0
88 92 1 1
1 96 1 0
1 97 1 0
1 98 1 0
2 99 1 0
2100 1 0
3101 1 0
3102 1 0
4103 1 0
4104 1 0
5105 1 0
5106 1 0
6107 1 0
6108 1 0
7109 1 0
7110 1 0
8111 1 0
8112 1 0
9113 1 6
10114 1 0
13115 1 6
14116 1 0
14117 1 0
15118 1 1
16119 1 0
16120 1 0
16121 1 0
17122 1 0
17123 1 0
17124 1 0
18125 1 0
21126 1 6
22127 1 1
23128 1 0
23129 1 0
23130 1 0
24131 1 0
25132 1 0
28133 1 6
29134 1 0
29135 1 0
30136 1 6
31137 1 0
31138 1 0
31139 1 0
32140 1 0
32141 1 0
32142 1 0
33143 1 0
36144 1 6
37145 1 0
37146 1 0
39147 1 0
39148 1 0
41149 1 0
44150 1 1
45151 1 0
45152 1 0
47153 1 0
47154 1 0
49155 1 0
52156 1 1
53157 1 0
53158 1 0
53159 1 0
54160 1 0
57161 1 6
58162 1 1
59163 1 0
59164 1 0
59165 1 0
60166 1 0
61167 1 0
64168 1 6
65169 1 0
65170 1 0
66171 1 0
66172 1 0
67173 1 0
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69175 1 0
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78179 1 0
78180 1 0
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80184 1 0
80185 1 0
86186 1 6
87187 1 0
87188 1 0
87189 1 0
89190 1 0
89191 1 0
90192 1 0
90193 1 0
91194 1 0
91195 1 0
93196 1 0
M END
3D SDF for NP0003728 (Chlorofusin)
Mrv1652307012117483D
196199 0 0 0 0 999 V2000
1.3974 -11.2942 -2.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5397 -10.2944 -3.0672 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9193 -8.9272 -2.7602 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3757 -8.9939 -1.3680 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7271 -7.6999 -0.9553 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6940 -6.5378 -0.9802 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0259 -5.2556 -0.5668 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9372 -4.0599 -0.5623 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0939 -2.8429 -0.1294 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6129 -3.1964 1.2060 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6893 -2.9580 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7589 -2.5546 2.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9534 -3.1133 0.9625 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0071 -3.8692 1.6772 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7069 -5.2777 2.0237 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4084 -6.1949 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7006 -5.3876 3.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3748 -1.8755 0.3648 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5659 -1.2029 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1240 -1.2755 -0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3916 -0.3925 1.1611 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6098 0.5256 2.0822 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1535 -0.1330 3.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6048 1.2172 1.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3860 -1.0946 1.9124 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7083 -0.7496 2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0073 -0.6017 3.4734 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8493 -0.5232 1.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9073 0.2719 1.9926 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1393 0.5365 1.1653 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7312 -0.8319 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1569 1.1702 2.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3978 -0.1074 0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6201 1.0183 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3257 0.8041 -1.8434 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1909 2.4137 -0.6174 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2203 3.3445 -1.1362 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4728 3.2317 -2.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6061 3.8622 -3.2028 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7380 2.5923 -3.3771 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6607 2.7615 0.6757 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2092 3.9658 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7570 4.3867 2.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1797 4.9071 0.6563 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6310 6.3044 1.1239 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7278 7.3839 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6720 7.8515 1.5480 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8266 7.9822 -0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9868 4.9747 -0.7302 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7535 5.1016 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5981 5.9766 -2.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5211 4.3075 -1.0869 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9208 4.6707 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4836 4.6195 -2.0480 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4363 3.8357 -2.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7713 4.3006 -2.4272 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4847 2.5067 -3.1745 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8023 2.3605 -3.9823 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8212 3.5374 -4.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8327 1.1502 -4.6264 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4618 1.4250 -2.2234 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3332 0.2877 -2.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1441 -0.8271 -2.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7909 0.2058 -1.6963 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3990 1.5481 -1.7529 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8164 1.7469 -1.3851 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2285 1.4166 0.0100 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6056 1.7846 0.2861 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5769 0.7493 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8457 1.0427 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8274 -0.0693 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4945 -1.1505 0.3806 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1140 0.1911 -0.8183 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1459 -0.4490 -2.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1980 -0.4215 -0.1187 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4864 -0.1347 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7532 0.7035 1.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5986 -0.7345 1.9690 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5769 -0.2846 3.4081 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7191 -0.9131 4.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4267 1.6173 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6305 2.0115 -1.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4218 2.6416 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8019 4.2995 -1.3480 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.1676 2.4047 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2273 3.5377 -0.2541 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9867 4.5839 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9573 3.1568 0.5078 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8987 4.1496 0.2174 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8609 5.0186 1.4870 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3984 4.0689 2.4930 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3143 3.2531 1.8582 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8474 -0.3617 -0.3756 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9948 -1.6875 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0659 -2.0149 0.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4065 -10.8280 -3.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5812 -12.1418 -3.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4036 -11.6408 -1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 -10.2663 -4.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3399 -10.4587 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7166 -8.1917 -2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0604 -8.7588 -3.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6277 -9.8018 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1959 -9.2592 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3215 -7.8320 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1504 -7.5215 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0729 -6.4550 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5617 -6.8089 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 -5.3727 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1973 -5.0729 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 -4.1892 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2586 -3.8607 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2980 -2.7571 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3047 -3.6588 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 -3.8138 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9451 -3.8283 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1621 -3.3525 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6662 -5.6864 2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0440 -7.1645 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3710 -6.4730 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7313 -5.8332 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0062 -4.7270 3.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6548 -5.2874 2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7435 -6.4268 3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5246 -1.3955 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0008 0.3720 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3153 1.3511 2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0407 -0.1918 3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3973 0.4823 4.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5497 -1.1524 3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7641 1.2230 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0514 -2.0282 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3242 -1.5756 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6018 1.2074 2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2688 -0.3660 2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9674 1.1477 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6925 -1.4685 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8003 -0.6854 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1379 -1.2772 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7049 1.9826 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6472 1.6143 3.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8623 0.4223 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7568 -0.8483 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2759 2.6004 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2239 3.1440 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0087 4.4161 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4890 4.8456 -3.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5188 3.3956 -3.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6250 1.9269 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2621 4.6572 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6369 6.5465 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7308 6.2969 2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7344 8.0183 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 8.0295 2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8241 4.9395 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 3.2546 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2163 5.6772 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0617 3.8643 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7884 4.7463 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5402 5.6207 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2808 2.4227 -3.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6528 2.4565 -3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2203 4.3797 -4.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8704 3.9345 -5.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4139 3.2640 -5.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6641 0.6420 -4.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2218 1.5395 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 -0.4175 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8143 2.2465 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2530 2.0554 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2712 2.6682 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3936 0.9501 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 0.3076 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5364 1.8814 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3504 -0.2761 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2041 -0.2536 -2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3793 -1.5122 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0111 0.0302 -2.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4860 -1.8298 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5886 -0.4892 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6384 -0.6896 3.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5845 0.8003 3.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4007 -1.9168 4.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6124 -1.0898 3.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0544 -0.2688 5.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9729 3.9419 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0942 5.4969 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9805 4.1690 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4612 4.7701 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8688 3.7267 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1292 4.7726 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7976 5.3111 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4990 5.8833 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8760 4.5647 3.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5828 3.4029 2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7553 0.3773 0.4051 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 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
13 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
21 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
28 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
36 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
44 49 1 0 0 0 0
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
58 60 1 0 0 0 0
57 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 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
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 1 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
73 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
83 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
64 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
94 9 1 0 0 0 0
88 68 1 0 0 0 0
85 70 1 0 0 0 0
88 92 1 1 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
1 98 1 0 0 0 0
2 99 1 0 0 0 0
2100 1 0 0 0 0
3101 1 0 0 0 0
3102 1 0 0 0 0
4103 1 0 0 0 0
4104 1 0 0 0 0
5105 1 0 0 0 0
5106 1 0 0 0 0
6107 1 0 0 0 0
6108 1 0 0 0 0
7109 1 0 0 0 0
7110 1 0 0 0 0
8111 1 0 0 0 0
8112 1 0 0 0 0
9113 1 6 0 0 0
10114 1 0 0 0 0
13115 1 6 0 0 0
14116 1 0 0 0 0
14117 1 0 0 0 0
15118 1 1 0 0 0
16119 1 0 0 0 0
16120 1 0 0 0 0
16121 1 0 0 0 0
17122 1 0 0 0 0
17123 1 0 0 0 0
17124 1 0 0 0 0
18125 1 0 0 0 0
21126 1 6 0 0 0
22127 1 1 0 0 0
23128 1 0 0 0 0
23129 1 0 0 0 0
23130 1 0 0 0 0
24131 1 0 0 0 0
25132 1 0 0 0 0
28133 1 6 0 0 0
29134 1 0 0 0 0
29135 1 0 0 0 0
30136 1 6 0 0 0
31137 1 0 0 0 0
31138 1 0 0 0 0
31139 1 0 0 0 0
32140 1 0 0 0 0
32141 1 0 0 0 0
32142 1 0 0 0 0
33143 1 0 0 0 0
36144 1 6 0 0 0
37145 1 0 0 0 0
37146 1 0 0 0 0
39147 1 0 0 0 0
39148 1 0 0 0 0
41149 1 0 0 0 0
44150 1 1 0 0 0
45151 1 0 0 0 0
45152 1 0 0 0 0
47153 1 0 0 0 0
47154 1 0 0 0 0
49155 1 0 0 0 0
52156 1 1 0 0 0
53157 1 0 0 0 0
53158 1 0 0 0 0
53159 1 0 0 0 0
54160 1 0 0 0 0
57161 1 6 0 0 0
58162 1 1 0 0 0
59163 1 0 0 0 0
59164 1 0 0 0 0
59165 1 0 0 0 0
60166 1 0 0 0 0
61167 1 0 0 0 0
64168 1 6 0 0 0
65169 1 0 0 0 0
65170 1 0 0 0 0
66171 1 0 0 0 0
66172 1 0 0 0 0
67173 1 0 0 0 0
67174 1 0 0 0 0
69175 1 0 0 0 0
74176 1 0 0 0 0
74177 1 0 0 0 0
74178 1 0 0 0 0
78179 1 0 0 0 0
78180 1 0 0 0 0
79181 1 0 0 0 0
79182 1 0 0 0 0
80183 1 0 0 0 0
80184 1 0 0 0 0
80185 1 0 0 0 0
86186 1 6 0 0 0
87187 1 0 0 0 0
87188 1 0 0 0 0
87189 1 0 0 0 0
89190 1 0 0 0 0
89191 1 0 0 0 0
90192 1 0 0 0 0
90193 1 0 0 0 0
91194 1 0 0 0 0
91195 1 0 0 0 0
93196 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003728
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[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(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N1C([H])=C2C(=O)[C@](OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])(C(=O)C(Cl)=C2[C@]([H])(C([H])([H])[H])[C@]11OC([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C64H101ClN12O18/c1-12-14-15-16-17-18-22-39-55(86)69-40(23-19-25-77-31-38-48(34(7)64(77)24-20-26-94-64)49(65)53(84)63(11,52(38)83)95-47(82)21-13-2)56(87)75-50(36(9)78)61(92)68-35(8)54(85)71-43(29-45(66)80)58(89)73-44(30-46(67)81)59(90)72-42(28-33(5)6)60(91)76-51(37(10)79)62(93)74-41(27-32(3)4)57(88)70-39/h31-37,39-44,50-51,78-79H,12-30H2,1-11H3,(H2,66,80)(H2,67,81)(H,68,92)(H,69,86)(H,70,88)(H,71,85)(H,72,90)(H,73,89)(H,74,93)(H,75,87)(H,76,91)/t34-,35-,36+,37+,39+,40+,41+,42+,43-,44+,50-,51-,63-,64-/m0/s1
> <INCHI_KEY>
HHLIMHXPMUQTPB-PKBNRHLRSA-N
> <FORMULA>
C64H101ClN12O18
> <MOLECULAR_WEIGHT>
1362.03
> <EXACT_MASS>
1360.7045322
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
196
> <JCHEM_AVERAGE_POLARIZABILITY>
145.04695765629515
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,4S,7S)-2-{3-[(2R,5S,8S,11S,14R,17R,20S,23R,26R)-11,14-bis(carbamoylmethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-2-yl]propyl}-5-chloro-4,7-dimethyl-6,8-dioxo-4,6,7,8-tetrahydro-2H-spiro[isoquinoline-3,2'-oxolane]-7-yl butanoate
> <ALOGPS_LOGP>
1.65
> <JCHEM_LOGP>
0.021916972666668588
> <ALOGPS_LOGS>
-5.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.594004600666034
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.212030369391467
> <JCHEM_POLAR_SURFACE_AREA>
461.44999999999993
> <JCHEM_REFRACTIVITY>
343.5422000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.81e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,7S)-2-{3-[(2R,5S,8S,11S,14R,17R,20S,23R,26R)-11,14-bis(carbamoylmethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-2-yl]propyl}-5-chloro-4,7-dimethyl-6,8-dioxo-4H-spiro[isoquinoline-3,2'-oxolane]-7-yl butanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003728 (Chlorofusin)
RDKit 3D
196199 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0003728 (Chlorofusin)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 1.397 -11.294 -2.931 0.00 0.00 C+0 HETATM 2 C UNK 0 2.540 -10.294 -3.067 0.00 0.00 C+0 HETATM 3 C UNK 0 1.919 -8.927 -2.760 0.00 0.00 C+0 HETATM 4 C UNK 0 1.376 -8.994 -1.368 0.00 0.00 C+0 HETATM 5 C UNK 0 0.727 -7.700 -0.955 0.00 0.00 C+0 HETATM 6 C UNK 0 1.694 -6.538 -0.980 0.00 0.00 C+0 HETATM 7 C UNK 0 1.026 -5.256 -0.567 0.00 0.00 C+0 HETATM 8 C UNK 0 1.937 -4.060 -0.562 0.00 0.00 C+0 HETATM 9 C UNK 0 1.094 -2.843 -0.129 0.00 0.00 C+0 HETATM 10 N UNK 0 0.613 -3.196 1.206 0.00 0.00 N+0 HETATM 11 C UNK 0 -0.689 -2.958 1.682 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.759 -2.555 2.897 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.953 -3.113 0.963 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.007 -3.869 1.677 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.707 -5.278 2.024 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.408 -6.195 0.887 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.701 -5.388 3.150 0.00 0.00 C+0 HETATM 18 N UNK 0 -2.375 -1.876 0.365 0.00 0.00 N+0 HETATM 19 C UNK 0 -3.566 -1.203 0.248 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.124 -1.276 -0.942 0.00 0.00 O+0 HETATM 21 C UNK 0 -4.392 -0.393 1.161 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.610 0.526 2.082 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.154 -0.133 3.354 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.605 1.217 1.416 0.00 0.00 O+0 HETATM 25 N UNK 0 -5.386 -1.095 1.912 0.00 0.00 N+0 HETATM 26 C UNK 0 -6.708 -0.750 2.216 0.00 0.00 C+0 HETATM 27 O UNK 0 -7.007 -0.602 3.473 0.00 0.00 O+0 HETATM 28 C UNK 0 -7.849 -0.523 1.308 0.00 0.00 C+0 HETATM 29 C UNK 0 -8.907 0.272 1.993 0.00 0.00 C+0 HETATM 30 C UNK 0 -10.139 0.537 1.165 0.00 0.00 C+0 HETATM 31 C UNK 0 -10.731 -0.832 0.798 0.00 0.00 C+0 HETATM 32 C UNK 0 -11.157 1.170 2.120 0.00 0.00 C+0 HETATM 33 N UNK 0 -7.398 -0.107 0.036 0.00 0.00 N+0 HETATM 34 C UNK 0 -7.620 1.018 -0.771 0.00 0.00 C+0 HETATM 35 O UNK 0 -8.326 0.804 -1.843 0.00 0.00 O+0 HETATM 36 C UNK 0 -7.191 2.414 -0.617 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.220 3.345 -1.136 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.473 3.232 -2.584 0.00 0.00 C+0 HETATM 39 N UNK 0 -9.606 3.862 -3.203 0.00 0.00 N+0 HETATM 40 O UNK 0 -7.738 2.592 -3.377 0.00 0.00 O+0 HETATM 41 N UNK 0 -6.661 2.761 0.676 0.00 0.00 N+0 HETATM 42 C UNK 0 -6.209 3.966 1.161 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.757 4.387 2.258 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.180 4.907 0.656 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.631 6.304 1.124 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.728 7.384 0.722 0.00 0.00 C+0 HETATM 47 N UNK 0 -3.672 7.851 1.548 0.00 0.00 N+0 HETATM 48 O UNK 0 -4.827 7.982 -0.402 0.00 0.00 O+0 HETATM 49 N UNK 0 -4.987 4.975 -0.730 0.00 0.00 N+0 HETATM 50 C UNK 0 -3.753 5.102 -1.373 0.00 0.00 C+0 HETATM 51 O UNK 0 -3.598 5.977 -2.323 0.00 0.00 O+0 HETATM 52 C UNK 0 -2.521 4.308 -1.087 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.921 4.671 0.278 0.00 0.00 C+0 HETATM 54 N UNK 0 -1.484 4.620 -2.048 0.00 0.00 N+0 HETATM 55 C UNK 0 -0.436 3.836 -2.531 0.00 0.00 C+0 HETATM 56 O UNK 0 0.771 4.301 -2.427 0.00 0.00 O+0 HETATM 57 C UNK 0 -0.485 2.507 -3.175 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.802 2.361 -3.982 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.821 3.537 -4.933 0.00 0.00 C+0 HETATM 60 O UNK 0 -1.833 1.150 -4.626 0.00 0.00 O+0 HETATM 61 N UNK 0 -0.462 1.425 -2.223 0.00 0.00 N+0 HETATM 62 C UNK 0 0.333 0.288 -2.142 0.00 0.00 C+0 HETATM 63 O UNK 0 -0.144 -0.827 -2.456 0.00 0.00 O+0 HETATM 64 C UNK 0 1.791 0.206 -1.696 0.00 0.00 C+0 HETATM 65 C UNK 0 2.399 1.548 -1.753 0.00 0.00 C+0 HETATM 66 C UNK 0 3.816 1.747 -1.385 0.00 0.00 C+0 HETATM 67 C UNK 0 4.229 1.417 0.010 0.00 0.00 C+0 HETATM 68 N UNK 0 5.606 1.785 0.286 0.00 0.00 N+0 HETATM 69 C UNK 0 6.577 0.749 0.240 0.00 0.00 C+0 HETATM 70 C UNK 0 7.846 1.043 -0.099 0.00 0.00 C+0 HETATM 71 C UNK 0 8.827 -0.069 -0.149 0.00 0.00 C+0 HETATM 72 O UNK 0 8.495 -1.151 0.381 0.00 0.00 O+0 HETATM 73 C UNK 0 10.114 0.191 -0.818 0.00 0.00 C+0 HETATM 74 C UNK 0 10.146 -0.449 -2.214 0.00 0.00 C+0 HETATM 75 O UNK 0 11.198 -0.422 -0.119 0.00 0.00 O+0 HETATM 76 C UNK 0 11.486 -0.135 1.192 0.00 0.00 C+0 HETATM 77 O UNK 0 10.753 0.704 1.793 0.00 0.00 O+0 HETATM 78 C UNK 0 12.599 -0.735 1.969 0.00 0.00 C+0 HETATM 79 C UNK 0 12.577 -0.285 3.408 0.00 0.00 C+0 HETATM 80 C UNK 0 13.719 -0.913 4.163 0.00 0.00 C+0 HETATM 81 C UNK 0 10.427 1.617 -0.911 0.00 0.00 C+0 HETATM 82 O UNK 0 11.630 2.011 -1.069 0.00 0.00 O+0 HETATM 83 C UNK 0 9.422 2.642 -0.831 0.00 0.00 C+0 HETATM 84 Cl UNK 0 9.802 4.300 -1.348 0.00 0.00 Cl+0 HETATM 85 C UNK 0 8.168 2.405 -0.439 0.00 0.00 C+0 HETATM 86 C UNK 0 7.227 3.538 -0.254 0.00 0.00 C+0 HETATM 87 C UNK 0 7.987 4.584 0.586 0.00 0.00 C+0 HETATM 88 C UNK 0 5.957 3.157 0.508 0.00 0.00 C+0 HETATM 89 C UNK 0 4.899 4.150 0.217 0.00 0.00 C+0 HETATM 90 C UNK 0 4.861 5.019 1.487 0.00 0.00 C+0 HETATM 91 C UNK 0 5.398 4.069 2.493 0.00 0.00 C+0 HETATM 92 O UNK 0 6.314 3.253 1.858 0.00 0.00 O+0 HETATM 93 N UNK 0 1.847 -0.362 -0.376 0.00 0.00 N+0 HETATM 94 C UNK 0 1.995 -1.688 0.050 0.00 0.00 C+0 HETATM 95 O UNK 0 3.066 -2.015 0.713 0.00 0.00 O+0 HETATM 96 H UNK 0 0.407 -10.828 -3.148 0.00 0.00 H+0 HETATM 97 H UNK 0 1.581 -12.142 -3.591 0.00 0.00 H+0 HETATM 98 H UNK 0 1.404 -11.641 -1.889 0.00 0.00 H+0 HETATM 99 H UNK 0 2.918 -10.266 -4.113 0.00 0.00 H+0 HETATM 100 H UNK 0 3.340 -10.459 -2.322 0.00 0.00 H+0 HETATM 101 H UNK 0 2.717 -8.192 -2.882 0.00 0.00 H+0 HETATM 102 H UNK 0 1.060 -8.759 -3.450 0.00 0.00 H+0 HETATM 103 H UNK 0 0.628 -9.802 -1.281 0.00 0.00 H+0 HETATM 104 H UNK 0 2.196 -9.259 -0.651 0.00 0.00 H+0 HETATM 105 H UNK 0 0.322 -7.832 0.076 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.150 -7.521 -1.617 0.00 0.00 H+0 HETATM 107 H UNK 0 2.073 -6.455 -2.042 0.00 0.00 H+0 HETATM 108 H UNK 0 2.562 -6.809 -0.366 0.00 0.00 H+0 HETATM 109 H UNK 0 0.599 -5.373 0.438 0.00 0.00 H+0 HETATM 110 H UNK 0 0.197 -5.073 -1.276 0.00 0.00 H+0 HETATM 111 H UNK 0 2.818 -4.189 0.079 0.00 0.00 H+0 HETATM 112 H UNK 0 2.259 -3.861 -1.607 0.00 0.00 H+0 HETATM 113 H UNK 0 0.298 -2.757 -0.844 0.00 0.00 H+0 HETATM 114 H UNK 0 1.305 -3.659 1.854 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.670 -3.814 0.077 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.945 -3.828 1.105 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.162 -3.353 2.676 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.666 -5.686 2.484 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.044 -7.165 1.330 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.371 -6.473 0.383 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.731 -5.833 0.123 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.006 -4.727 3.979 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.655 -5.287 2.824 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.744 -6.427 3.607 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.525 -1.395 -0.122 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.001 0.372 0.546 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.315 1.351 2.428 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.041 -0.192 3.311 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.397 0.482 4.251 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.550 -1.152 3.461 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.764 1.223 1.963 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.051 -2.028 2.319 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.324 -1.576 1.228 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.602 1.207 2.460 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.269 -0.366 2.857 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.967 1.148 0.289 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.693 -1.468 1.690 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.800 -0.685 0.535 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.138 -1.277 -0.027 0.00 0.00 H+0 HETATM 140 H UNK 0 -11.705 1.983 1.585 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.647 1.614 3.004 0.00 0.00 H+0 HETATM 142 H UNK 0 -11.862 0.422 2.527 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.757 -0.848 -0.413 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.276 2.600 -1.311 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.224 3.144 -0.652 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.009 4.416 -0.882 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.489 4.846 -3.526 0.00 0.00 H+0 HETATM 148 H UNK 0 -10.519 3.396 -3.342 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.625 1.927 1.343 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.262 4.657 1.240 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.637 6.547 0.721 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.731 6.297 2.238 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.734 8.018 1.138 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.817 8.030 2.553 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.824 4.939 -1.375 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.784 3.255 -1.038 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.216 5.677 0.615 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.062 3.864 1.025 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.788 4.746 0.198 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.540 5.621 -2.428 0.00 0.00 H+0 HETATM 161 H UNK 0 0.281 2.423 -3.986 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.653 2.457 -3.310 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.220 4.380 -4.517 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.870 3.934 -5.033 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.414 3.264 -5.929 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.664 0.642 -4.362 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.222 1.540 -1.467 0.00 0.00 H+0 HETATM 168 H UNK 0 2.279 -0.418 -2.487 0.00 0.00 H+0 HETATM 169 H UNK 0 1.814 2.247 -1.052 0.00 0.00 H+0 HETATM 170 H UNK 0 2.253 2.055 -2.742 0.00 0.00 H+0 HETATM 171 H UNK 0 4.271 2.668 -1.795 0.00 0.00 H+0 HETATM 172 H UNK 0 4.394 0.950 -2.038 0.00 0.00 H+0 HETATM 173 H UNK 0 4.109 0.308 0.200 0.00 0.00 H+0 HETATM 174 H UNK 0 3.536 1.881 0.737 0.00 0.00 H+0 HETATM 175 H UNK 0 6.350 -0.276 0.464 0.00 0.00 H+0 HETATM 176 H UNK 0 9.204 -0.254 -2.747 0.00 0.00 H+0 HETATM 177 H UNK 0 10.379 -1.512 -2.062 0.00 0.00 H+0 HETATM 178 H UNK 0 11.011 0.030 -2.722 0.00 0.00 H+0 HETATM 179 H UNK 0 12.486 -1.830 1.943 0.00 0.00 H+0 HETATM 180 H UNK 0 13.589 -0.489 1.502 0.00 0.00 H+0 HETATM 181 H UNK 0 11.638 -0.690 3.882 0.00 0.00 H+0 HETATM 182 H UNK 0 12.585 0.800 3.541 0.00 0.00 H+0 HETATM 183 H UNK 0 13.401 -1.917 4.554 0.00 0.00 H+0 HETATM 184 H UNK 0 14.612 -1.090 3.542 0.00 0.00 H+0 HETATM 185 H UNK 0 14.054 -0.269 5.026 0.00 0.00 H+0 HETATM 186 H UNK 0 6.973 3.942 -1.238 0.00 0.00 H+0 HETATM 187 H UNK 0 8.094 5.497 0.008 0.00 0.00 H+0 HETATM 188 H UNK 0 8.980 4.169 0.883 0.00 0.00 H+0 HETATM 189 H UNK 0 7.461 4.770 1.549 0.00 0.00 H+0 HETATM 190 H UNK 0 3.869 3.727 0.078 0.00 0.00 H+0 HETATM 191 H UNK 0 5.129 4.773 -0.656 0.00 0.00 H+0 HETATM 192 H UNK 0 3.798 5.311 1.697 0.00 0.00 H+0 HETATM 193 H UNK 0 5.499 5.883 1.311 0.00 0.00 H+0 HETATM 194 H UNK 0 5.876 4.565 3.357 0.00 0.00 H+0 HETATM 195 H UNK 0 4.583 3.403 2.896 0.00 0.00 H+0 HETATM 196 H UNK 0 1.755 0.377 0.405 0.00 0.00 H+0 CONECT 1 2 96 97 98 CONECT 2 1 3 99 100 CONECT 3 2 4 101 102 CONECT 4 3 5 103 104 CONECT 5 4 6 105 106 CONECT 6 5 7 107 108 CONECT 7 6 8 109 110 CONECT 8 7 9 111 112 CONECT 9 8 10 94 113 CONECT 10 9 11 114 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 18 115 CONECT 14 13 15 116 117 CONECT 15 14 16 17 118 CONECT 16 15 119 120 121 CONECT 17 15 122 123 124 CONECT 18 13 19 125 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 25 126 CONECT 22 21 23 24 127 CONECT 23 22 128 129 130 CONECT 24 22 131 CONECT 25 21 26 132 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 33 133 CONECT 29 28 30 134 135 CONECT 30 29 31 32 136 CONECT 31 30 137 138 139 CONECT 32 30 140 141 142 CONECT 33 28 34 143 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 41 144 CONECT 37 36 38 145 146 CONECT 38 37 39 40 CONECT 39 38 147 148 CONECT 40 38 CONECT 41 36 42 149 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 49 150 CONECT 45 44 46 151 152 CONECT 46 45 47 48 CONECT 47 46 153 154 CONECT 48 46 CONECT 49 44 50 155 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 54 156 CONECT 53 52 157 158 159 CONECT 54 52 55 160 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 61 161 CONECT 58 57 59 60 162 CONECT 59 58 163 164 165 CONECT 60 58 166 CONECT 61 57 62 167 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 93 168 CONECT 65 64 66 169 170 CONECT 66 65 67 171 172 CONECT 67 66 68 173 174 CONECT 68 67 69 88 CONECT 69 68 70 175 CONECT 70 69 71 85 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 75 81 CONECT 74 73 176 177 178 CONECT 75 73 76 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 179 180 CONECT 79 78 80 181 182 CONECT 80 79 183 184 185 CONECT 81 73 82 83 CONECT 82 81 CONECT 83 81 84 85 CONECT 84 83 CONECT 85 83 86 70 CONECT 86 85 87 88 186 CONECT 87 86 187 188 189 CONECT 88 86 89 68 92 CONECT 89 88 90 190 191 CONECT 90 89 91 192 193 CONECT 91 90 92 194 195 CONECT 92 91 88 CONECT 93 64 94 196 CONECT 94 93 95 9 CONECT 95 94 CONECT 96 1 CONECT 97 1 CONECT 98 1 CONECT 99 2 CONECT 100 2 CONECT 101 3 CONECT 102 3 CONECT 103 4 CONECT 104 4 CONECT 105 5 CONECT 106 5 CONECT 107 6 CONECT 108 6 CONECT 109 7 CONECT 110 7 CONECT 111 8 CONECT 112 8 CONECT 113 9 CONECT 114 10 CONECT 115 13 CONECT 116 14 CONECT 117 14 CONECT 118 15 CONECT 119 16 CONECT 120 16 CONECT 121 16 CONECT 122 17 CONECT 123 17 CONECT 124 17 CONECT 125 18 CONECT 126 21 CONECT 127 22 CONECT 128 23 CONECT 129 23 CONECT 130 23 CONECT 131 24 CONECT 132 25 CONECT 133 28 CONECT 134 29 CONECT 135 29 CONECT 136 30 CONECT 137 31 CONECT 138 31 CONECT 139 31 CONECT 140 32 CONECT 141 32 CONECT 142 32 CONECT 143 33 CONECT 144 36 CONECT 145 37 CONECT 146 37 CONECT 147 39 CONECT 148 39 CONECT 149 41 CONECT 150 44 CONECT 151 45 CONECT 152 45 CONECT 153 47 CONECT 154 47 CONECT 155 49 CONECT 156 52 CONECT 157 53 CONECT 158 53 CONECT 159 53 CONECT 160 54 CONECT 161 57 CONECT 162 58 CONECT 163 59 CONECT 164 59 CONECT 165 59 CONECT 166 60 CONECT 167 61 CONECT 168 64 CONECT 169 65 CONECT 170 65 CONECT 171 66 CONECT 172 66 CONECT 173 67 CONECT 174 67 CONECT 175 69 CONECT 176 74 CONECT 177 74 CONECT 178 74 CONECT 179 78 CONECT 180 78 CONECT 181 79 CONECT 182 79 CONECT 183 80 CONECT 184 80 CONECT 185 80 CONECT 186 86 CONECT 187 87 CONECT 188 87 CONECT 189 87 CONECT 190 89 CONECT 191 89 CONECT 192 90 CONECT 193 90 CONECT 194 91 CONECT 195 91 CONECT 196 93 MASTER 0 0 0 0 0 0 0 0 196 0 398 0 END SMILES for NP0003728 (Chlorofusin)[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[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(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N1C([H])=C2C(=O)[C@](OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])(C(=O)C(Cl)=C2[C@]([H])(C([H])([H])[H])[C@]11OC([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H] INCHI for NP0003728 (Chlorofusin)InChI=1S/C64H101ClN12O18/c1-12-14-15-16-17-18-22-39-55(86)69-40(23-19-25-77-31-38-48(34(7)64(77)24-20-26-94-64)49(65)53(84)63(11,52(38)83)95-47(82)21-13-2)56(87)75-50(36(9)78)61(92)68-35(8)54(85)71-43(29-45(66)80)58(89)73-44(30-46(67)81)59(90)72-42(28-33(5)6)60(91)76-51(37(10)79)62(93)74-41(27-32(3)4)57(88)70-39/h31-37,39-44,50-51,78-79H,12-30H2,1-11H3,(H2,66,80)(H2,67,81)(H,68,92)(H,69,86)(H,70,88)(H,71,85)(H,72,90)(H,73,89)(H,74,93)(H,75,87)(H,76,91)/t34-,35-,36+,37+,39+,40+,41+,42+,43-,44+,50-,51-,63-,64-/m0/s1 3D Structure for NP0003728 (Chlorofusin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C64H101ClN12O18 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1362.0300 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1360.70453 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,4S,7S)-2-{3-[(2R,5S,8S,11S,14R,17R,20S,23R,26R)-11,14-bis(carbamoylmethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-2-yl]propyl}-5-chloro-4,7-dimethyl-6,8-dioxo-4,6,7,8-tetrahydro-2H-spiro[isoquinoline-3,2'-oxolane]-7-yl butanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,4S,7S)-2-{3-[(2R,5S,8S,11S,14R,17R,20S,23R,26R)-11,14-bis(carbamoylmethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-2-yl]propyl}-5-chloro-4,7-dimethyl-6,8-dioxo-4H-spiro[isoquinoline-3,2'-oxolane]-7-yl butanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CCCN2C=C3C(=O)[C@](C)(OC(=O)CCC)C(=O)C(Cl)=C3[C@H](C)[C@@]22CCCO2)NC1=O)[C@@H](C)O)[C@@H](C)O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H101ClN12O18/c1-12-14-15-16-17-18-22-39-55(86)69-40(23-19-25-77-31-38-48(34(7)64(77)24-20-26-94-64)49(65)53(84)63(11,52(38)83)95-47(82)21-13-2)56(87)75-50(36(9)78)61(92)68-35(8)54(85)71-43(29-45(66)80)58(89)73-44(30-46(67)81)59(90)72-42(28-33(5)6)60(91)76-51(37(10)79)62(93)74-41(27-32(3)4)57(88)70-39/h31-37,39-44,50-51,78-79H,12-30H2,1-11H3,(H2,66,80)(H2,67,81)(H,68,92)(H,69,86)(H,70,88)(H,71,85)(H,72,90)(H,73,89)(H,74,93)(H,75,87)(H,76,91)/t34-,35-,36+,37+,39+,40+,41+,42+,43?,44?,50-,51-,63-,64-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HHLIMHXPMUQTPB-PKBNRHLRSA-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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic 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 | NPA004480 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436765 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584333 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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