Showing NP-Card for Memnopeptide A (NP0003961)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:29:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003961 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Memnopeptide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Memnopeptide A is found in Memnoniella and Memnoniella echinata. Memnopeptide A was first documented in 2001 (PMID: 11776431). Based on a literature review very few articles have been published on 1-{1-[2-({[1-(2-{[2-({[1-(2-{[2-({2-[(2R,2'R,4'aS,6'R,8'aS)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]-1-hydroxy-4-methanesulfinylbutylidene}amino)-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-methylpentanoyl]pyrrolidine-2-carbonyl}pyrrolidine-2-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003961 (Memnopeptide A)
Mrv1652307012117493D
219229 0 0 0 0 999 V2000
13.4448 3.8745 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0722 3.6588 0.0495 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9469 4.4688 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4751 2.3402 -0.2003 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3546 1.3104 0.7708 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3922 0.2696 0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7815 -1.0100 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0614 -1.2785 0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9721 -2.1100 -0.5884 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6137 -2.9608 -1.6926 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6071 -4.0969 -1.7510 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3813 -3.6255 -1.0044 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6420 -2.1162 -1.0196 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6606 -1.2094 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7379 0.0155 -1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1810 -1.7676 -1.5561 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9304 -2.1006 -0.0409 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1814 -0.7264 0.6172 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0472 -0.7092 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1949 0.6604 2.6247 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8267 -1.6387 2.8215 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3469 -0.6547 -1.8377 N 0 0 1 0 0 0 0 0 0 0 0 0
4.7686 0.5107 -2.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2636 1.5271 -2.8132 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2826 0.6605 -1.9993 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7255 1.2925 -3.3276 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9575 0.4373 -4.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1102 -0.5301 -4.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 -1.0519 -6.1290 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8219 -0.4321 -6.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9750 0.4682 -5.3675 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9739 1.4796 -0.9251 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8582 2.2328 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8581 2.4078 -1.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9595 2.7461 0.8399 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5930 4.0863 1.2753 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8715 3.8953 2.8240 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8813 2.4194 3.0575 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2150 1.9168 1.8091 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2338 0.9451 1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0375 0.3394 2.9550 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6278 0.5304 0.6689 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0054 -0.5057 -0.1918 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.7296 -0.1732 1.4259 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0297 0.1713 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5805 1.1668 0.9761 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9709 -0.6987 2.3271 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2255 -1.9145 2.7490 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0058 -2.8799 3.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2967 -4.6441 3.9915 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9386 -3.9892 5.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1909 -2.9684 4.8209 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2173 -0.9622 1.7278 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4729 -0.3784 1.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6797 0.6734 2.5104 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6862 -1.0247 1.1366 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4387 -1.1075 -0.2778 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4680 -1.6941 -1.1798 C 0 0 1 0 0 0 0 0 0 0 0 0
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-9.8993 0.3648 1.1946 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2267 -0.1012 1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
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-15.4837 1.3251 -0.3382 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.8294 -1.6227 3.8546 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3859 0.4841 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7687 -0.3943 2.2355 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7296 0.3190 1.4000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3354 -0.7161 2.3611 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6351 -0.1043 2.8012 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7094 1.2025 2.0131 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9314 0.7773 0.7767 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6732 -0.2645 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0102 -1.3278 -0.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0172 -0.2454 -0.3791 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0109 0.7439 -0.1519 C 0 0 1 0 0 0 0 0 0 0 0 0
19.1198 0.4463 -1.1476 C 0 0 1 0 0 0 0 0 0 0 0 0
19.0560 -1.0359 -1.2994 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5971 -1.3364 -1.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3924 -2.6597 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7166 -3.6854 -1.3201 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8278 -2.9032 0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6453 3.1821 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2270 3.7988 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5291 4.9558 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3239 4.2175 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5100 3.9232 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8907 4.4591 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2329 5.4709 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4282 2.5827 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9360 1.9245 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7327 1.7150 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4232 0.6056 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9846 -2.8790 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.6425 -2.3832 -2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3594 -4.2066 -2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9762 -5.0529 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4675 -3.8723 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4787 -3.9978 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3363 -2.5353 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8411 -2.3217 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5138 -2.8750 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2626 -0.5226 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5401 0.0096 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5806 0.9340 3.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9021 1.2819 2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3335 -0.3664 -2.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7821 -0.3149 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6530 1.4473 -3.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1809 2.2709 -3.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1767 -0.8584 -4.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8244 1.0701 -5.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8158 1.5686 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0746 2.6073 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5353 4.3273 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2698 4.8992 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 4.3767 3.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8139 4.3668 3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9242 2.0430 3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3042 2.0679 3.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
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1113 1 0 0 0 0
1114 1 0 0 0 0
2115 1 1 0 0 0
3116 1 0 0 0 0
3117 1 0 0 0 0
3118 1 0 0 0 0
4119 1 0 0 0 0
4120 1 0 0 0 0
5121 1 1 0 0 0
6122 1 0 0 0 0
9123 1 1 0 0 0
10124 1 0 0 0 0
10125 1 0 0 0 0
11126 1 0 0 0 0
11127 1 0 0 0 0
12128 1 0 0 0 0
12129 1 0 0 0 0
16130 1 6 0 0 0
17131 1 0 0 0 0
17132 1 0 0 0 0
18133 1 0 0 0 0
18134 1 0 0 0 0
20135 1 0 0 0 0
20136 1 0 0 0 0
22137 1 0 0 0 0
25138 1 1 0 0 0
26139 1 0 0 0 0
26140 1 0 0 0 0
28141 1 0 0 0 0
30142 1 0 0 0 0
31143 1 0 0 0 0
32144 1 0 0 0 0
35145 1 1 0 0 0
36146 1 0 0 0 0
36147 1 0 0 0 0
37148 1 0 0 0 0
37149 1 0 0 0 0
38150 1 0 0 0 0
38151 1 0 0 0 0
42152 1 6 0 0 0
43153 1 0 0 0 0
43154 1 0 0 0 0
44155 1 0 0 0 0
44156 1 0 0 0 0
46157 1 0 0 0 0
46158 1 0 0 0 0
48159 1 0 0 0 0
51160 1 1 0 0 0
52161 1 0 0 0 0
52162 1 0 0 0 0
54163 1 0 0 0 0
56164 1 0 0 0 0
57165 1 0 0 0 0
58166 1 0 0 0 0
61167 1 1 0 0 0
62168 1 0 0 0 0
62169 1 0 0 0 0
63170 1 0 0 0 0
63171 1 0 0 0 0
65172 1 0 0 0 0
65173 1 0 0 0 0
65174 1 0 0 0 0
68175 1 0 0 0 0
68176 1 0 0 0 0
71177 1 0 0 0 0
73178 1 0 0 0 0
78179 1 0 0 0 0
78180 1 0 0 0 0
79181 1 6 0 0 0
80182 1 0 0 0 0
80183 1 0 0 0 0
80184 1 0 0 0 0
81185 1 0 0 0 0
81186 1 0 0 0 0
82187 1 0 0 0 0
82188 1 0 0 0 0
83189 1 1 0 0 0
85190 1 0 0 0 0
85191 1 0 0 0 0
85192 1 0 0 0 0
86193 1 0 0 0 0
86194 1 0 0 0 0
86195 1 0 0 0 0
87196 1 1 0 0 0
88197 1 0 0 0 0
89198 1 0 0 0 0
89199 1 0 0 0 0
90200 1 0 0 0 0
90201 1 0 0 0 0
92202 1 0 0 0 0
92203 1 0 0 0 0
92204 1 0 0 0 0
98205 1 0 0 0 0
98206 1 0 0 0 0
99207 1 0 0 0 0
99208 1 0 0 0 0
100209 1 0 0 0 0
100210 1 0 0 0 0
101211 1 6 0 0 0
105212 1 0 0 0 0
105213 1 0 0 0 0
106214 1 0 0 0 0
106215 1 0 0 0 0
107216 1 0 0 0 0
107217 1 0 0 0 0
108218 1 6 0 0 0
111219 1 0 0 0 0
M END
3D MOL for NP0003961 (Memnopeptide A)
RDKit 3D
219229 0 0 0 0 0 0 0 0999 V2000
13.4448 3.8745 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0722 3.6588 0.0495 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9469 4.4688 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4751 2.3402 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3546 1.3104 0.7708 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3922 0.2696 0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7815 -1.0100 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0614 -1.2785 0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9721 -2.1100 -0.5884 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6137 -2.9608 -1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6071 -4.0969 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3813 -3.6255 -1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6420 -2.1162 -1.0196 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6606 -1.2094 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7379 0.0155 -1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1810 -1.7676 -1.5561 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9304 -2.1006 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1814 -0.7264 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0472 -0.7092 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1949 0.6604 2.6247 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8267 -1.6387 2.8215 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.7686 0.5107 -2.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2636 1.5271 -2.8132 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2826 0.6605 -1.9993 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.9575 0.4373 -4.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8219 -0.4321 -6.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9750 0.4682 -5.3675 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9739 1.4796 -0.9251 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8582 2.2328 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8581 2.4078 -1.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9595 2.7461 0.8399 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5930 4.0863 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 3.8953 2.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8813 2.4194 3.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2150 1.9168 1.8091 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2338 0.9451 1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0375 0.3394 2.9550 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.3859 0.4841 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7687 -0.3943 2.2355 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7296 0.3190 1.4000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3354 -0.7161 2.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.7094 1.2025 2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9314 0.7773 0.7767 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6732 -0.2645 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0102 -1.3278 -0.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0172 -0.2454 -0.3791 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0109 0.7439 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1198 0.4463 -1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0560 -1.0359 -1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5971 -1.3364 -1.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
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14.2270 3.7988 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5291 4.9558 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3363 -2.5353 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.2626 -0.5226 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5401 0.0096 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5806 0.9340 3.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9021 1.2819 2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0746 2.6073 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
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35145 1 1
36146 1 0
36147 1 0
37148 1 0
37149 1 0
38150 1 0
38151 1 0
42152 1 6
43153 1 0
43154 1 0
44155 1 0
44156 1 0
46157 1 0
46158 1 0
48159 1 0
51160 1 1
52161 1 0
52162 1 0
54163 1 0
56164 1 0
57165 1 0
58166 1 0
61167 1 1
62168 1 0
62169 1 0
63170 1 0
63171 1 0
65172 1 0
65173 1 0
65174 1 0
68175 1 0
68176 1 0
71177 1 0
73178 1 0
78179 1 0
78180 1 0
79181 1 6
80182 1 0
80183 1 0
80184 1 0
81185 1 0
81186 1 0
82187 1 0
82188 1 0
83189 1 1
85190 1 0
85191 1 0
85192 1 0
86193 1 0
86194 1 0
86195 1 0
87196 1 1
88197 1 0
89198 1 0
89199 1 0
90200 1 0
90201 1 0
92202 1 0
92203 1 0
92204 1 0
98205 1 0
98206 1 0
99207 1 0
99208 1 0
100209 1 0
100210 1 0
101211 1 6
105212 1 0
105213 1 0
106214 1 0
106215 1 0
107216 1 0
107217 1 0
108218 1 6
111219 1 0
M END
3D SDF for NP0003961 (Memnopeptide A)
Mrv1652307012117493D
219229 0 0 0 0 999 V2000
13.4448 3.8745 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0722 3.6588 0.0495 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9469 4.4688 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4751 2.3402 -0.2003 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3546 1.3104 0.7708 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3922 0.2696 0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7815 -1.0100 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0614 -1.2785 0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9721 -2.1100 -0.5884 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6137 -2.9608 -1.6926 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6071 -4.0969 -1.7510 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3813 -3.6255 -1.0044 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6420 -2.1162 -1.0196 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6606 -1.2094 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7379 0.0155 -1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1810 -1.7676 -1.5561 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9304 -2.1006 -0.0409 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1814 -0.7264 0.6172 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0472 -0.7092 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1949 0.6604 2.6247 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8267 -1.6387 2.8215 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3469 -0.6547 -1.8377 N 0 0 1 0 0 0 0 0 0 0 0 0
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5.2636 1.5271 -2.8132 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2826 0.6605 -1.9993 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7255 1.2925 -3.3276 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9575 0.4373 -4.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1102 -0.5301 -4.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8219 -0.4321 -6.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9750 0.4682 -5.3675 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9739 1.4796 -0.9251 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8582 2.2328 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8581 2.4078 -1.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9595 2.7461 0.8399 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5930 4.0863 1.2753 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8715 3.8953 2.8240 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8813 2.4194 3.0575 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2150 1.9168 1.8091 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2338 0.9451 1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0375 0.3394 2.9550 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0297 0.1713 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5805 1.1668 0.9761 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9709 -0.6987 2.3271 C 0 0 2 0 0 0 0 0 0 0 0 0
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-11.2267 -0.1012 1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.9110 -1.1313 3.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2222 -0.8698 3.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2674 -1.2194 4.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5736 -0.2157 2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.1944 0.7778 0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4971 0.3434 0.2725 C 0 0 2 0 0 0 0 0 0 0 0 0
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-16.3650 3.7400 -1.5947 C 0 0 2 0 0 0 0 0 0 0 0 0
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-15.3847 2.6244 0.4511 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.4837 1.3251 -0.3382 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.8777 0.8027 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8294 -1.6227 3.8546 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3859 0.4841 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7687 -0.3943 2.2355 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7296 0.3190 1.4000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3354 -0.7161 2.3611 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6351 -0.1043 2.8012 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7094 1.2025 2.0131 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9314 0.7773 0.7767 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6732 -0.2645 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0102 -1.3278 -0.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0172 -0.2454 -0.3791 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0109 0.7439 -0.1519 C 0 0 1 0 0 0 0 0 0 0 0 0
19.1198 0.4463 -1.1476 C 0 0 1 0 0 0 0 0 0 0 0 0
19.0560 -1.0359 -1.2994 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5971 -1.3364 -1.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3924 -2.6597 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7166 -3.6854 -1.3201 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.6453 3.1821 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2270 3.7988 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5291 4.9558 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3239 4.2175 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5100 3.9232 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.4675 -3.8723 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3363 -2.5353 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8411 -2.3217 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5138 -2.8750 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2626 -0.5226 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5401 0.0096 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5806 0.9340 3.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9021 1.2819 2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8158 1.5686 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0746 2.6073 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5353 4.3273 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2698 4.8992 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8139 4.3668 3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
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42152 1 6 0 0 0
43153 1 0 0 0 0
43154 1 0 0 0 0
44155 1 0 0 0 0
44156 1 0 0 0 0
46157 1 0 0 0 0
46158 1 0 0 0 0
48159 1 0 0 0 0
51160 1 1 0 0 0
52161 1 0 0 0 0
52162 1 0 0 0 0
54163 1 0 0 0 0
56164 1 0 0 0 0
57165 1 0 0 0 0
58166 1 0 0 0 0
61167 1 1 0 0 0
62168 1 0 0 0 0
62169 1 0 0 0 0
63170 1 0 0 0 0
63171 1 0 0 0 0
65172 1 0 0 0 0
65173 1 0 0 0 0
65174 1 0 0 0 0
68175 1 0 0 0 0
68176 1 0 0 0 0
71177 1 0 0 0 0
73178 1 0 0 0 0
78179 1 0 0 0 0
78180 1 0 0 0 0
79181 1 6 0 0 0
80182 1 0 0 0 0
80183 1 0 0 0 0
80184 1 0 0 0 0
81185 1 0 0 0 0
81186 1 0 0 0 0
82187 1 0 0 0 0
82188 1 0 0 0 0
83189 1 1 0 0 0
85190 1 0 0 0 0
85191 1 0 0 0 0
85192 1 0 0 0 0
86193 1 0 0 0 0
86194 1 0 0 0 0
86195 1 0 0 0 0
87196 1 1 0 0 0
88197 1 0 0 0 0
89198 1 0 0 0 0
89199 1 0 0 0 0
90200 1 0 0 0 0
90201 1 0 0 0 0
92202 1 0 0 0 0
92203 1 0 0 0 0
92204 1 0 0 0 0
98205 1 0 0 0 0
98206 1 0 0 0 0
99207 1 0 0 0 0
99208 1 0 0 0 0
100209 1 0 0 0 0
100210 1 0 0 0 0
101211 1 6 0 0 0
105212 1 0 0 0 0
105213 1 0 0 0 0
106214 1 0 0 0 0
106215 1 0 0 0 0
107216 1 0 0 0 0
107217 1 0 0 0 0
108218 1 6 0 0 0
111219 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003961
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N(C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]4([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N5C(=O)C6=C(C7=C(C(O[H])=C6[H])C([H])([H])[C@@]6(O7)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]7([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]67C([H])([H])[H])C5([H])[H])C([H])([H])C([H])([H])[S@](=O)C([H])([H])[H])C([H])([H])C5=C([H])N=C([H])N5[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C4=C([H])N=C([H])N4[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C76H108N16O18S/c1-40(2)30-51(71(105)90-27-10-14-55(90)72(106)91-28-11-15-56(91)73(107)108)87-66(100)53-13-9-26-89(53)70(104)48(18-21-61(78)96)83-63(97)49(31-42-35-79-38-81-42)85-65(99)52-12-8-25-88(52)69(103)47(17-20-60(77)95)84-64(98)50(32-43-36-80-39-82-43)86-67(101)54(23-29-111(7)109)92-37-46-44(68(92)102)33-57(93)45-34-76(110-62(45)46)41(3)16-19-58-74(4,5)59(94)22-24-75(58,76)6/h33,35-36,38-41,47-56,58-59,93-94H,8-32,34,37H2,1-7H3,(H2,77,95)(H2,78,96)(H,79,81)(H,80,82)(H,83,97)(H,84,98)(H,85,99)(H,86,101)(H,87,100)(H,107,108)/t41-,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,58+,59-,75+,76-,111-/m1/s1
> <INCHI_KEY>
GRBLBISGALXJDT-LHTGWLQBSA-N
> <FORMULA>
C76H108N16O18S
> <MOLECULAR_WEIGHT>
1565.85
> <EXACT_MASS>
1564.774821876
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
219
> <JCHEM_AVERAGE_POLARIZABILITY>
167.7816155435137
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-[(2S)-1-[(2R)-2-{[(2S)-1-[(2R)-2-[(2S)-2-{[(2R)-1-[(2R)-2-[(2S)-2-[(2S)-2-[(2R,2'R,4'aS,6'R,8'aS)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]-4-[(R)-methanesulfinyl]butanamido]-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
> <ALOGPS_LOGP>
1.18
> <JCHEM_LOGP>
-5.653307255403218
> <ALOGPS_LOGS>
-3.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.945980961328912
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.76998135098445
> <JCHEM_PKA_STRONGEST_BASIC>
7.04017648309319
> <JCHEM_POLAR_SURFACE_AREA>
494.65000000000003
> <JCHEM_REFRACTIVITY>
401.8498999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.77e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-1-[(2R)-2-{[(2S)-1-[(2R)-2-[(2S)-2-{[(2R)-1-[(2R)-2-[(2S)-2-[(2S)-2-[(2R,2'R,4'aS,6'R,8'aS)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]-4-[(R)-methanesulfinyl]butanamido]-3-(3H-imidazol-4-yl)propanamido]-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-3-(3H-imidazol-4-yl)propanamido]-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003961 (Memnopeptide A)
RDKit 3D
219229 0 0 0 0 0 0 0 0999 V2000
13.4448 3.8745 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0722 3.6588 0.0495 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9469 4.4688 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4751 2.3402 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3546 1.3104 0.7708 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3922 0.2696 0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7815 -1.0100 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0614 -1.2785 0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9721 -2.1100 -0.5884 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6137 -2.9608 -1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6071 -4.0969 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3813 -3.6255 -1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6420 -2.1162 -1.0196 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6606 -1.2094 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7379 0.0155 -1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1810 -1.7676 -1.5561 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9304 -2.1006 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1814 -0.7264 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0472 -0.7092 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1949 0.6604 2.6247 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8267 -1.6387 2.8215 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3469 -0.6547 -1.8377 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7686 0.5107 -2.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2636 1.5271 -2.8132 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2826 0.6605 -1.9993 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7255 1.2925 -3.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 0.4373 -4.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1102 -0.5301 -4.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 -1.0519 -6.1290 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8219 -0.4321 -6.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9750 0.4682 -5.3675 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9739 1.4796 -0.9251 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8582 2.2328 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8581 2.4078 -1.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9595 2.7461 0.8399 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5930 4.0863 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 3.8953 2.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8813 2.4194 3.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2150 1.9168 1.8091 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2338 0.9451 1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0375 0.3394 2.9550 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6278 0.5304 0.6689 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0054 -0.5057 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6725 -0.9369 -1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9460 -1.5717 -1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1539 -2.5547 -2.6497 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9909 -1.4966 -0.8548 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7296 -0.1732 1.4259 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0297 0.1713 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5805 1.1668 0.9761 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9709 -0.6987 2.3271 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2255 -1.9145 2.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0058 -2.8799 3.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7318 -3.9856 2.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2967 -4.6441 3.9915 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9386 -3.9892 5.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1909 -2.9684 4.8209 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2173 -0.9622 1.7278 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4729 -0.3784 1.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6797 0.6734 2.5104 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6862 -1.0247 1.1366 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4387 -1.1075 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4680 -1.6941 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8788 -3.3933 -0.6718 S 0 0 0 0 0 4 0 0 0 0 0 0
-10.1580 -3.9919 -1.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6783 -4.2885 -0.7672 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9008 -0.5416 1.6838 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8993 0.3648 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2267 -0.1012 1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8750 -0.7383 2.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9110 -1.1313 3.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2222 -0.8698 3.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2674 -1.2194 4.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5736 -0.2157 2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5549 0.1588 1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1944 0.7778 0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4971 0.3434 0.2725 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.9034 0.1738 1.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6216 -0.9589 -0.4566 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.6381 -1.9844 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2663 -0.7534 -1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1897 0.2696 -2.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1636 1.5520 -1.7730 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.9875 2.5678 -2.4696 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.2205 2.0190 -3.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0814 3.1570 -3.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3650 3.7400 -1.5947 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.2924 4.9055 -2.3089 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.4149 3.8452 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3847 2.6244 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4837 1.3251 -0.3382 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.8777 0.8027 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4579 -1.0504 2.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8294 -1.6227 3.8546 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3859 0.4841 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7687 -0.3943 2.2355 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7296 0.3190 1.4000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3354 -0.7161 2.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6351 -0.1043 2.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7094 1.2025 2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9314 0.7773 0.7767 C 0 0 1 0 0 0 0 0 0 0 0 0
15.6732 -0.2645 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0102 -1.3278 -0.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0172 -0.2454 -0.3791 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0109 0.7439 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1198 0.4463 -1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0560 -1.0359 -1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5971 -1.3364 -1.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3924 -2.6597 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7166 -3.6854 -1.3201 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8278 -2.9032 0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6453 3.1821 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2270 3.7988 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5291 4.9558 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3239 4.2175 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5100 3.9232 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8907 4.4591 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2329 5.4709 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4282 2.5827 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9360 1.9245 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7327 1.7150 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4232 0.6056 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9846 -2.8790 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5992 -3.2775 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6425 -2.3832 -2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3594 -4.2066 -2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9762 -5.0529 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4675 -3.8723 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4787 -3.9978 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3363 -2.5353 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8411 -2.3217 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5138 -2.8750 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2626 -0.5226 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5401 0.0096 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5806 0.9340 3.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9021 1.2819 2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3335 -0.3664 -2.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7821 -0.3149 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6530 1.4473 -3.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1809 2.2709 -3.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1767 -0.8584 -4.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4515 -0.5961 -7.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8244 1.0701 -5.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8158 1.5686 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0746 2.6073 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5353 4.3273 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2698 4.8992 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 4.3767 3.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8139 4.3668 3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9242 2.0430 3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3042 2.0679 3.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0721 1.3400 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0715 -0.3790 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0408 -1.5155 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7208 0.0259 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0757 -1.5669 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0055 -2.4531 -3.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4451 -3.2592 -2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3193 -1.0085 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1626 -0.0740 3.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3641 -1.6322 3.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7317 -2.4449 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7689 -4.1803 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2576 -4.3066 6.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7487 -2.2606 5.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1820 -1.7757 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4597 -2.0833 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1083 -0.1155 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5134 -1.7326 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3992 -1.1862 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9476 -1.8237 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4599 -3.1314 -2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8282 -4.8570 -2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0917 -4.2082 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6847 1.3853 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9421 0.5273 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6228 -1.6348 4.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0324 -1.6931 5.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3145 1.0333 2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6168 -0.6719 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6246 -1.4431 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8469 -2.2744 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6306 -1.6400 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7216 -2.8991 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2445 -0.4194 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4198 -1.7033 -2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7806 0.4801 -3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2049 -0.1422 -2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0783 1.9051 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8637 1.4831 -4.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8952 1.4597 -2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7924 2.9153 -3.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8185 3.5631 -4.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5835 4.0070 -3.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4725 2.4141 -4.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4316 3.6617 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1127 5.4697 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4410 4.1129 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7939 4.7475 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2163 2.7461 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4570 2.6717 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6662 1.5754 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8907 0.6135 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1255 -0.1377 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4507 -1.6533 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7213 -0.8139 3.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6356 0.1407 3.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5250 -0.7448 2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6943 1.5678 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0696 1.9129 2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8591 1.6158 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7028 1.7920 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5095 0.6259 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9223 0.9396 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1224 0.7366 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4460 -1.3344 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6412 -1.5257 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1385 -1.1955 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1547 -3.6608 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
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16 17 1 0
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18 19 1 0
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16 22 1 0
22 23 1 0
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23 25 1 0
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27 28 2 0
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25 32 1 0
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64 63 1 6
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84 85 1 6
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91 92 1 6
70 93 1 0
93 94 2 0
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100101 1 0
101102 1 0
102103 2 0
102104 1 0
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109110 2 0
109111 1 0
13 9 1 0
31 27 1 0
39 35 1 0
57 53 1 0
93 67 1 0
101 97 1 0
108104 1 0
75 69 1 0
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78 74 1 0
91 83 1 0
1112 1 0
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1114 1 0
2115 1 1
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4119 1 0
4120 1 0
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9123 1 1
10124 1 0
10125 1 0
11126 1 0
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12128 1 0
12129 1 0
16130 1 6
17131 1 0
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18133 1 0
18134 1 0
20135 1 0
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25138 1 1
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30142 1 0
31143 1 0
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42152 1 6
43153 1 0
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51160 1 1
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61167 1 1
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100209 1 0
100210 1 0
101211 1 6
105212 1 0
105213 1 0
106214 1 0
106215 1 0
107216 1 0
107217 1 0
108218 1 6
111219 1 0
M END
PDB for NP0003961 (Memnopeptide A)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 13.445 3.874 0.525 0.00 0.00 C+0 HETATM 2 C UNK 0 12.072 3.659 0.050 0.00 0.00 C+0 HETATM 3 C UNK 0 11.947 4.469 -1.277 0.00 0.00 C+0 HETATM 4 C UNK 0 11.475 2.340 -0.200 0.00 0.00 C+0 HETATM 5 C UNK 0 11.355 1.310 0.771 0.00 0.00 C+0 HETATM 6 N UNK 0 10.392 0.270 0.174 0.00 0.00 N+0 HETATM 7 C UNK 0 10.781 -1.010 -0.125 0.00 0.00 C+0 HETATM 8 O UNK 0 12.061 -1.278 0.047 0.00 0.00 O+0 HETATM 9 C UNK 0 9.972 -2.110 -0.588 0.00 0.00 C+0 HETATM 10 C UNK 0 10.614 -2.961 -1.693 0.00 0.00 C+0 HETATM 11 C UNK 0 9.607 -4.097 -1.751 0.00 0.00 C+0 HETATM 12 C UNK 0 8.381 -3.626 -1.004 0.00 0.00 C+0 HETATM 13 N UNK 0 8.642 -2.116 -1.020 0.00 0.00 N+0 HETATM 14 C UNK 0 7.661 -1.209 -1.376 0.00 0.00 C+0 HETATM 15 O UNK 0 7.738 0.016 -1.592 0.00 0.00 O+0 HETATM 16 C UNK 0 6.181 -1.768 -1.556 0.00 0.00 C+0 HETATM 17 C UNK 0 5.930 -2.101 -0.041 0.00 0.00 C+0 HETATM 18 C UNK 0 6.181 -0.726 0.617 0.00 0.00 C+0 HETATM 19 C UNK 0 6.047 -0.709 2.075 0.00 0.00 C+0 HETATM 20 N UNK 0 6.195 0.660 2.625 0.00 0.00 N+0 HETATM 21 O UNK 0 5.827 -1.639 2.821 0.00 0.00 O+0 HETATM 22 N UNK 0 5.347 -0.655 -1.838 0.00 0.00 N+0 HETATM 23 C UNK 0 4.769 0.511 -2.248 0.00 0.00 C+0 HETATM 24 O UNK 0 5.264 1.527 -2.813 0.00 0.00 O+0 HETATM 25 C UNK 0 3.283 0.661 -1.999 0.00 0.00 C+0 HETATM 26 C UNK 0 2.725 1.293 -3.328 0.00 0.00 C+0 HETATM 27 C UNK 0 2.958 0.437 -4.505 0.00 0.00 C+0 HETATM 28 C UNK 0 2.110 -0.530 -4.998 0.00 0.00 C+0 HETATM 29 N UNK 0 2.636 -1.052 -6.129 0.00 0.00 N+0 HETATM 30 C UNK 0 3.822 -0.432 -6.379 0.00 0.00 C+0 HETATM 31 N UNK 0 3.975 0.468 -5.367 0.00 0.00 N+0 HETATM 32 N UNK 0 2.974 1.480 -0.925 0.00 0.00 N+0 HETATM 33 C UNK 0 1.858 2.233 -0.519 0.00 0.00 C+0 HETATM 34 O UNK 0 0.858 2.408 -1.253 0.00 0.00 O+0 HETATM 35 C UNK 0 1.960 2.746 0.840 0.00 0.00 C+0 HETATM 36 C UNK 0 1.593 4.086 1.275 0.00 0.00 C+0 HETATM 37 C UNK 0 1.871 3.895 2.824 0.00 0.00 C+0 HETATM 38 C UNK 0 1.881 2.419 3.058 0.00 0.00 C+0 HETATM 39 N UNK 0 1.215 1.917 1.809 0.00 0.00 N+0 HETATM 40 C UNK 0 0.234 0.945 1.788 0.00 0.00 C+0 HETATM 41 O UNK 0 0.038 0.339 2.955 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.628 0.530 0.669 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.005 -0.506 -0.192 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.673 -0.937 -1.447 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.946 -1.572 -1.531 0.00 0.00 C+0 HETATM 46 N UNK 0 -2.154 -2.555 -2.650 0.00 0.00 N+0 HETATM 47 O UNK 0 -2.991 -1.497 -0.855 0.00 0.00 O+0 HETATM 48 N UNK 0 -1.730 -0.173 1.426 0.00 0.00 N+0 HETATM 49 C UNK 0 -3.030 0.171 1.512 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.580 1.167 0.976 0.00 0.00 O+0 HETATM 51 C UNK 0 -3.971 -0.699 2.327 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.225 -1.915 2.749 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.006 -2.880 3.516 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.732 -3.986 2.981 0.00 0.00 C+0 HETATM 55 N UNK 0 -5.297 -4.644 3.991 0.00 0.00 N+0 HETATM 56 C UNK 0 -4.939 -3.989 5.146 0.00 0.00 C+0 HETATM 57 N UNK 0 -4.191 -2.968 4.821 0.00 0.00 N+0 HETATM 58 N UNK 0 -5.217 -0.962 1.728 0.00 0.00 N+0 HETATM 59 C UNK 0 -6.473 -0.378 1.835 0.00 0.00 C+0 HETATM 60 O UNK 0 -6.680 0.673 2.510 0.00 0.00 O+0 HETATM 61 C UNK 0 -7.686 -1.025 1.137 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.439 -1.107 -0.278 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.468 -1.694 -1.180 0.00 0.00 C+0 HETATM 64 S UNK 0 -8.879 -3.393 -0.672 0.00 0.00 S+0 HETATM 65 C UNK 0 -10.158 -3.992 -1.818 0.00 0.00 C+0 HETATM 66 O UNK 0 -7.678 -4.289 -0.767 0.00 0.00 O+0 HETATM 67 N UNK 0 -8.901 -0.542 1.684 0.00 0.00 N+0 HETATM 68 C UNK 0 -9.899 0.365 1.195 0.00 0.00 C+0 HETATM 69 C UNK 0 -11.227 -0.101 1.793 0.00 0.00 C+0 HETATM 70 C UNK 0 -10.875 -0.738 2.924 0.00 0.00 C+0 HETATM 71 C UNK 0 -11.911 -1.131 3.802 0.00 0.00 C+0 HETATM 72 C UNK 0 -13.222 -0.870 3.500 0.00 0.00 C+0 HETATM 73 O UNK 0 -14.267 -1.219 4.341 0.00 0.00 O+0 HETATM 74 C UNK 0 -13.574 -0.216 2.327 0.00 0.00 C+0 HETATM 75 C UNK 0 -12.555 0.159 1.481 0.00 0.00 C+0 HETATM 76 O UNK 0 -13.194 0.778 0.371 0.00 0.00 O+0 HETATM 77 C UNK 0 -14.497 0.343 0.273 0.00 0.00 C+0 HETATM 78 C UNK 0 -14.903 0.174 1.748 0.00 0.00 C+0 HETATM 79 C UNK 0 -14.622 -0.959 -0.457 0.00 0.00 C+0 HETATM 80 C UNK 0 -13.638 -1.984 0.053 0.00 0.00 C+0 HETATM 81 C UNK 0 -14.266 -0.753 -1.915 0.00 0.00 C+0 HETATM 82 C UNK 0 -15.190 0.270 -2.559 0.00 0.00 C+0 HETATM 83 C UNK 0 -15.164 1.552 -1.773 0.00 0.00 C+0 HETATM 84 C UNK 0 -15.988 2.568 -2.470 0.00 0.00 C+0 HETATM 85 C UNK 0 -17.221 2.019 -3.171 0.00 0.00 C+0 HETATM 86 C UNK 0 -15.081 3.157 -3.578 0.00 0.00 C+0 HETATM 87 C UNK 0 -16.365 3.740 -1.595 0.00 0.00 C+0 HETATM 88 O UNK 0 -16.292 4.906 -2.309 0.00 0.00 O+0 HETATM 89 C UNK 0 -15.415 3.845 -0.437 0.00 0.00 C+0 HETATM 90 C UNK 0 -15.385 2.624 0.451 0.00 0.00 C+0 HETATM 91 C UNK 0 -15.484 1.325 -0.338 0.00 0.00 C+0 HETATM 92 C UNK 0 -16.878 0.803 -0.068 0.00 0.00 C+0 HETATM 93 C UNK 0 -9.458 -1.050 2.947 0.00 0.00 C+0 HETATM 94 O UNK 0 -8.829 -1.623 3.855 0.00 0.00 O+0 HETATM 95 C UNK 0 12.386 0.484 1.397 0.00 0.00 C+0 HETATM 96 O UNK 0 11.769 -0.394 2.236 0.00 0.00 O+0 HETATM 97 N UNK 0 13.730 0.319 1.400 0.00 0.00 N+0 HETATM 98 C UNK 0 14.335 -0.716 2.361 0.00 0.00 C+0 HETATM 99 C UNK 0 15.635 -0.104 2.801 0.00 0.00 C+0 HETATM 100 C UNK 0 15.709 1.202 2.013 0.00 0.00 C+0 HETATM 101 C UNK 0 14.931 0.777 0.777 0.00 0.00 C+0 HETATM 102 C UNK 0 15.673 -0.265 0.040 0.00 0.00 C+0 HETATM 103 O UNK 0 15.010 -1.328 -0.248 0.00 0.00 O+0 HETATM 104 N UNK 0 17.017 -0.245 -0.379 0.00 0.00 N+0 HETATM 105 C UNK 0 18.011 0.744 -0.152 0.00 0.00 C+0 HETATM 106 C UNK 0 19.120 0.446 -1.148 0.00 0.00 C+0 HETATM 107 C UNK 0 19.056 -1.036 -1.299 0.00 0.00 C+0 HETATM 108 C UNK 0 17.597 -1.336 -1.163 0.00 0.00 C+0 HETATM 109 C UNK 0 17.392 -2.660 -0.654 0.00 0.00 C+0 HETATM 110 O UNK 0 17.717 -3.685 -1.320 0.00 0.00 O+0 HETATM 111 O UNK 0 16.828 -2.903 0.612 0.00 0.00 O+0 HETATM 112 H UNK 0 13.645 3.182 1.353 0.00 0.00 H+0 HETATM 113 H UNK 0 14.227 3.799 -0.230 0.00 0.00 H+0 HETATM 114 H UNK 0 13.529 4.956 0.912 0.00 0.00 H+0 HETATM 115 H UNK 0 11.324 4.218 0.754 0.00 0.00 H+0 HETATM 116 H UNK 0 12.510 3.923 -2.041 0.00 0.00 H+0 HETATM 117 H UNK 0 10.891 4.459 -1.576 0.00 0.00 H+0 HETATM 118 H UNK 0 12.233 5.471 -1.050 0.00 0.00 H+0 HETATM 119 H UNK 0 10.428 2.583 -0.671 0.00 0.00 H+0 HETATM 120 H UNK 0 11.936 1.925 -1.196 0.00 0.00 H+0 HETATM 121 H UNK 0 10.733 1.715 1.666 0.00 0.00 H+0 HETATM 122 H UNK 0 9.423 0.606 0.035 0.00 0.00 H+0 HETATM 123 H UNK 0 9.985 -2.879 0.358 0.00 0.00 H+0 HETATM 124 H UNK 0 11.599 -3.277 -1.339 0.00 0.00 H+0 HETATM 125 H UNK 0 10.643 -2.383 -2.611 0.00 0.00 H+0 HETATM 126 H UNK 0 9.359 -4.207 -2.849 0.00 0.00 H+0 HETATM 127 H UNK 0 9.976 -5.053 -1.408 0.00 0.00 H+0 HETATM 128 H UNK 0 7.468 -3.872 -1.481 0.00 0.00 H+0 HETATM 129 H UNK 0 8.479 -3.998 0.024 0.00 0.00 H+0 HETATM 130 H UNK 0 6.336 -2.535 -2.236 0.00 0.00 H+0 HETATM 131 H UNK 0 4.841 -2.322 0.134 0.00 0.00 H+0 HETATM 132 H UNK 0 6.514 -2.875 0.321 0.00 0.00 H+0 HETATM 133 H UNK 0 7.263 -0.523 0.380 0.00 0.00 H+0 HETATM 134 H UNK 0 5.540 0.010 0.100 0.00 0.00 H+0 HETATM 135 H UNK 0 5.581 0.934 3.381 0.00 0.00 H+0 HETATM 136 H UNK 0 6.902 1.282 2.223 0.00 0.00 H+0 HETATM 137 H UNK 0 6.333 -0.366 -2.817 0.00 0.00 H+0 HETATM 138 H UNK 0 2.782 -0.315 -2.027 0.00 0.00 H+0 HETATM 139 H UNK 0 1.653 1.447 -3.126 0.00 0.00 H+0 HETATM 140 H UNK 0 3.181 2.271 -3.506 0.00 0.00 H+0 HETATM 141 H UNK 0 1.177 -0.858 -4.570 0.00 0.00 H+0 HETATM 142 H UNK 0 4.452 -0.596 -7.182 0.00 0.00 H+0 HETATM 143 H UNK 0 4.824 1.070 -5.337 0.00 0.00 H+0 HETATM 144 H UNK 0 3.816 1.569 -0.199 0.00 0.00 H+0 HETATM 145 H UNK 0 3.075 2.607 1.208 0.00 0.00 H+0 HETATM 146 H UNK 0 0.535 4.327 1.198 0.00 0.00 H+0 HETATM 147 H UNK 0 2.270 4.899 0.892 0.00 0.00 H+0 HETATM 148 H UNK 0 0.993 4.377 3.352 0.00 0.00 H+0 HETATM 149 H UNK 0 2.814 4.367 3.029 0.00 0.00 H+0 HETATM 150 H UNK 0 2.924 2.043 3.026 0.00 0.00 H+0 HETATM 151 H UNK 0 1.304 2.068 3.920 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.072 1.340 0.092 0.00 0.00 H+0 HETATM 153 H UNK 0 1.071 -0.379 -0.283 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.041 -1.516 0.451 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.721 0.026 -2.141 0.00 0.00 H+0 HETATM 156 H UNK 0 0.076 -1.567 -2.040 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.006 -2.453 -3.198 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.445 -3.259 -2.794 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.319 -1.008 1.945 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.163 -0.074 3.293 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.364 -1.632 3.449 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.732 -2.445 1.896 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.769 -4.180 1.906 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.258 -4.307 6.134 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.749 -2.261 5.506 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.182 -1.776 0.956 0.00 0.00 H+0 HETATM 167 H UNK 0 -7.460 -2.083 1.629 0.00 0.00 H+0 HETATM 168 H UNK 0 -7.108 -0.116 -0.743 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.513 -1.733 -0.452 0.00 0.00 H+0 HETATM 170 H UNK 0 -9.399 -1.186 -1.262 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.948 -1.824 -2.183 0.00 0.00 H+0 HETATM 172 H UNK 0 -10.460 -3.131 -2.477 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.828 -4.857 -2.403 0.00 0.00 H+0 HETATM 174 H UNK 0 -11.092 -4.208 -1.233 0.00 0.00 H+0 HETATM 175 H UNK 0 -9.685 1.385 1.673 0.00 0.00 H+0 HETATM 176 H UNK 0 -9.942 0.527 0.130 0.00 0.00 H+0 HETATM 177 H UNK 0 -11.623 -1.635 4.702 0.00 0.00 H+0 HETATM 178 H UNK 0 -14.032 -1.693 5.216 0.00 0.00 H+0 HETATM 179 H UNK 0 -15.315 1.033 2.219 0.00 0.00 H+0 HETATM 180 H UNK 0 -15.617 -0.672 1.795 0.00 0.00 H+0 HETATM 181 H UNK 0 -15.625 -1.443 -0.353 0.00 0.00 H+0 HETATM 182 H UNK 0 -13.847 -2.274 1.099 0.00 0.00 H+0 HETATM 183 H UNK 0 -12.631 -1.640 -0.083 0.00 0.00 H+0 HETATM 184 H UNK 0 -13.722 -2.899 -0.625 0.00 0.00 H+0 HETATM 185 H UNK 0 -13.245 -0.419 -2.026 0.00 0.00 H+0 HETATM 186 H UNK 0 -14.420 -1.703 -2.468 0.00 0.00 H+0 HETATM 187 H UNK 0 -14.781 0.480 -3.562 0.00 0.00 H+0 HETATM 188 H UNK 0 -16.205 -0.142 -2.683 0.00 0.00 H+0 HETATM 189 H UNK 0 -14.078 1.905 -1.800 0.00 0.00 H+0 HETATM 190 H UNK 0 -16.864 1.483 -4.096 0.00 0.00 H+0 HETATM 191 H UNK 0 -17.895 1.460 -2.537 0.00 0.00 H+0 HETATM 192 H UNK 0 -17.792 2.915 -3.510 0.00 0.00 H+0 HETATM 193 H UNK 0 -15.819 3.563 -4.336 0.00 0.00 H+0 HETATM 194 H UNK 0 -14.584 4.007 -3.124 0.00 0.00 H+0 HETATM 195 H UNK 0 -14.473 2.414 -4.016 0.00 0.00 H+0 HETATM 196 H UNK 0 -17.432 3.662 -1.215 0.00 0.00 H+0 HETATM 197 H UNK 0 -17.113 5.470 -2.178 0.00 0.00 H+0 HETATM 198 H UNK 0 -14.441 4.113 -0.831 0.00 0.00 H+0 HETATM 199 H UNK 0 -15.794 4.747 0.176 0.00 0.00 H+0 HETATM 200 H UNK 0 -16.216 2.746 1.161 0.00 0.00 H+0 HETATM 201 H UNK 0 -14.457 2.672 1.061 0.00 0.00 H+0 HETATM 202 H UNK 0 -17.666 1.575 -0.195 0.00 0.00 H+0 HETATM 203 H UNK 0 -16.891 0.614 1.048 0.00 0.00 H+0 HETATM 204 H UNK 0 -17.125 -0.138 -0.562 0.00 0.00 H+0 HETATM 205 H UNK 0 14.451 -1.653 1.840 0.00 0.00 H+0 HETATM 206 H UNK 0 13.721 -0.814 3.237 0.00 0.00 H+0 HETATM 207 H UNK 0 15.636 0.141 3.893 0.00 0.00 H+0 HETATM 208 H UNK 0 16.525 -0.745 2.566 0.00 0.00 H+0 HETATM 209 H UNK 0 16.694 1.568 1.815 0.00 0.00 H+0 HETATM 210 H UNK 0 15.070 1.913 2.569 0.00 0.00 H+0 HETATM 211 H UNK 0 14.859 1.616 0.100 0.00 0.00 H+0 HETATM 212 H UNK 0 17.703 1.792 -0.330 0.00 0.00 H+0 HETATM 213 H UNK 0 18.509 0.626 0.857 0.00 0.00 H+0 HETATM 214 H UNK 0 18.922 0.940 -2.130 0.00 0.00 H+0 HETATM 215 H UNK 0 20.122 0.737 -0.761 0.00 0.00 H+0 HETATM 216 H UNK 0 19.446 -1.334 -2.312 0.00 0.00 H+0 HETATM 217 H UNK 0 19.641 -1.526 -0.495 0.00 0.00 H+0 HETATM 218 H UNK 0 17.139 -1.196 -2.215 0.00 0.00 H+0 HETATM 219 H UNK 0 16.155 -3.661 0.682 0.00 0.00 H+0 CONECT 1 2 112 113 114 CONECT 2 1 3 4 115 CONECT 3 2 116 117 118 CONECT 4 2 5 119 120 CONECT 5 4 6 95 121 CONECT 6 5 7 122 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 123 CONECT 10 9 11 124 125 CONECT 11 10 12 126 127 CONECT 12 11 13 128 129 CONECT 13 12 14 9 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 22 130 CONECT 17 16 18 131 132 CONECT 18 17 19 133 134 CONECT 19 18 20 21 CONECT 20 19 135 136 CONECT 21 19 CONECT 22 16 23 137 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 32 138 CONECT 26 25 27 139 140 CONECT 27 26 28 31 CONECT 28 27 29 141 CONECT 29 28 30 CONECT 30 29 31 142 CONECT 31 30 27 143 CONECT 32 25 33 144 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 39 145 CONECT 36 35 37 146 147 CONECT 37 36 38 148 149 CONECT 38 37 39 150 151 CONECT 39 38 40 35 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 48 152 CONECT 43 42 44 153 154 CONECT 44 43 45 155 156 CONECT 45 44 46 47 CONECT 46 45 157 158 CONECT 47 45 CONECT 48 42 49 159 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 58 160 CONECT 52 51 53 161 162 CONECT 53 52 54 57 CONECT 54 53 55 163 CONECT 55 54 56 CONECT 56 55 57 164 CONECT 57 56 53 165 CONECT 58 51 59 166 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 67 167 CONECT 62 61 63 168 169 CONECT 63 62 64 170 171 CONECT 64 63 65 66 CONECT 65 64 172 173 174 CONECT 66 64 CONECT 67 61 68 93 CONECT 68 67 69 175 176 CONECT 69 68 70 75 CONECT 70 69 71 93 CONECT 71 70 72 177 CONECT 72 71 73 74 CONECT 73 72 178 CONECT 74 72 75 78 CONECT 75 74 76 69 CONECT 76 75 77 CONECT 77 76 78 79 91 CONECT 78 77 74 179 180 CONECT 79 77 80 81 181 CONECT 80 79 182 183 184 CONECT 81 79 82 185 186 CONECT 82 81 83 187 188 CONECT 83 82 84 91 189 CONECT 84 83 85 86 87 CONECT 85 84 190 191 192 CONECT 86 84 193 194 195 CONECT 87 84 88 89 196 CONECT 88 87 197 CONECT 89 87 90 198 199 CONECT 90 89 91 200 201 CONECT 91 90 92 77 83 CONECT 92 91 202 203 204 CONECT 93 70 94 67 CONECT 94 93 CONECT 95 5 96 97 CONECT 96 95 CONECT 97 95 98 101 CONECT 98 97 99 205 206 CONECT 99 98 100 207 208 CONECT 100 99 101 209 210 CONECT 101 100 102 97 211 CONECT 102 101 103 104 CONECT 103 102 CONECT 104 102 105 108 CONECT 105 104 106 212 213 CONECT 106 105 107 214 215 CONECT 107 106 108 216 217 CONECT 108 107 109 104 218 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 219 CONECT 112 1 CONECT 113 1 CONECT 114 1 CONECT 115 2 CONECT 116 3 CONECT 117 3 CONECT 118 3 CONECT 119 4 CONECT 120 4 CONECT 121 5 CONECT 122 6 CONECT 123 9 CONECT 124 10 CONECT 125 10 CONECT 126 11 CONECT 127 11 CONECT 128 12 CONECT 129 12 CONECT 130 16 CONECT 131 17 CONECT 132 17 CONECT 133 18 CONECT 134 18 CONECT 135 20 CONECT 136 20 CONECT 137 22 CONECT 138 25 CONECT 139 26 CONECT 140 26 CONECT 141 28 CONECT 142 30 CONECT 143 31 CONECT 144 32 CONECT 145 35 CONECT 146 36 CONECT 147 36 CONECT 148 37 CONECT 149 37 CONECT 150 38 CONECT 151 38 CONECT 152 42 CONECT 153 43 CONECT 154 43 CONECT 155 44 CONECT 156 44 CONECT 157 46 CONECT 158 46 CONECT 159 48 CONECT 160 51 CONECT 161 52 CONECT 162 52 CONECT 163 54 CONECT 164 56 CONECT 165 57 CONECT 166 58 CONECT 167 61 CONECT 168 62 CONECT 169 62 CONECT 170 63 CONECT 171 63 CONECT 172 65 CONECT 173 65 CONECT 174 65 CONECT 175 68 CONECT 176 68 CONECT 177 71 CONECT 178 73 CONECT 179 78 CONECT 180 78 CONECT 181 79 CONECT 182 80 CONECT 183 80 CONECT 184 80 CONECT 185 81 CONECT 186 81 CONECT 187 82 CONECT 188 82 CONECT 189 83 CONECT 190 85 CONECT 191 85 CONECT 192 85 CONECT 193 86 CONECT 194 86 CONECT 195 86 CONECT 196 87 CONECT 197 88 CONECT 198 89 CONECT 199 89 CONECT 200 90 CONECT 201 90 CONECT 202 92 CONECT 203 92 CONECT 204 92 CONECT 205 98 CONECT 206 98 CONECT 207 99 CONECT 208 99 CONECT 209 100 CONECT 210 100 CONECT 211 101 CONECT 212 105 CONECT 213 105 CONECT 214 106 CONECT 215 106 CONECT 216 107 CONECT 217 107 CONECT 218 108 CONECT 219 111 MASTER 0 0 0 0 0 0 0 0 219 0 458 0 END SMILES for NP0003961 (Memnopeptide A)[H]OC(=O)[C@@]1([H])N(C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]4([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N5C(=O)C6=C(C7=C(C(O[H])=C6[H])C([H])([H])[C@@]6(O7)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]7([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]67C([H])([H])[H])C5([H])[H])C([H])([H])C([H])([H])[S@](=O)C([H])([H])[H])C([H])([H])C5=C([H])N=C([H])N5[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C4=C([H])N=C([H])N4[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H] INCHI for NP0003961 (Memnopeptide A)InChI=1S/C76H108N16O18S/c1-40(2)30-51(71(105)90-27-10-14-55(90)72(106)91-28-11-15-56(91)73(107)108)87-66(100)53-13-9-26-89(53)70(104)48(18-21-61(78)96)83-63(97)49(31-42-35-79-38-81-42)85-65(99)52-12-8-25-88(52)69(103)47(17-20-60(77)95)84-64(98)50(32-43-36-80-39-82-43)86-67(101)54(23-29-111(7)109)92-37-46-44(68(92)102)33-57(93)45-34-76(110-62(45)46)41(3)16-19-58-74(4,5)59(94)22-24-75(58,76)6/h33,35-36,38-41,47-56,58-59,93-94H,8-32,34,37H2,1-7H3,(H2,77,95)(H2,78,96)(H,79,81)(H,80,82)(H,83,97)(H,84,98)(H,85,99)(H,86,101)(H,87,100)(H,107,108)/t41-,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,58+,59-,75+,76-,111-/m1/s1 3D Structure for NP0003961 (Memnopeptide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C76H108N16O18S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1565.8500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1564.77482 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-1-[(2S)-1-[(2R)-2-{[(2S)-1-[(2R)-2-[(2S)-2-{[(2R)-1-[(2R)-2-[(2S)-2-[(2S)-2-[(2R,2'R,4'aS,6'R,8'aS)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]-4-[(R)-methanesulfinyl]butanamido]-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-1-[(2S)-1-[(2R)-2-{[(2S)-1-[(2R)-2-[(2S)-2-{[(2R)-1-[(2R)-2-[(2S)-2-[(2S)-2-[(2R,2'R,4'aS,6'R,8'aS)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]-4-[(R)-methanesulfinyl]butanamido]-3-(3H-imidazol-4-yl)propanamido]-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-3-(3H-imidazol-4-yl)propanamido]-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(CC1=CN=CN1)NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCS(C)=O)N1CC2=C3O[C@]4(CC3=C(O)C=C2C1=O)[C@H](C)CC[C@H]1C(C)(C)[C@H](O)CC[C@]41C)C(=O)N1CCCC1C(=O)N1CCCC1C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H108N16O18S/c1-40(2)30-51(71(105)90-27-10-14-55(90)72(106)91-28-11-15-56(91)73(107)108)87-66(100)53-13-9-26-89(53)70(104)48(18-21-61(78)96)83-63(97)49(31-42-35-79-38-81-42)85-65(99)52-12-8-25-88(52)69(103)47(17-20-60(77)95)84-64(98)50(32-43-36-80-39-82-43)86-67(101)54(23-29-111(7)109)92-37-46-44(68(92)102)33-57(93)45-34-76(110-62(45)46)41(3)16-19-58-74(4,5)59(94)22-24-75(58,76)6/h33,35-36,38-41,47-56,58-59,93-94H,8-32,34,37H2,1-7H3,(H2,77,95)(H2,78,96)(H,79,81)(H,80,82)(H,83,97)(H,84,98)(H,85,99)(H,86,101)(H,87,100)(H,107,108)/t41-,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,58+,59-,75+,76-,111?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GRBLBISGALXJDT-LHTGWLQBSA-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 | NPA007293 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445404 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585138 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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