Showing NP-Card for Tylopeptin A (NP0003140)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:31:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:37 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003140 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tylopeptin A | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S)-2-[(2-{[(2S)-2-{[(2S)-2-[(2-{[(2S)-1,3-dihydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-(1H-indol-3-yl)propylidene]amino}-3-methylbutylidene]amino}-2-methylpropylidene)amino]-2-methylbutylidene]amino}propylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene]amino}propylidene]amino}-2-methylpropylidene)amino]propylidene]amino}-1-hydroxy-2-methylpropylidene)amino]-1-hydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-2-methylpropylidene)amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediimidic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Tylopeptin A is found in Tylopilus neofelleus. Based on a literature review very few articles have been published on (2S)-2-[(2-{[(2S)-2-{[(2S)-2-[(2-{[(2S)-1,3-dihydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-(1H-indol-3-yl)propylidene]amino}-3-methylbutylidene]amino}-2-methylpropylidene)amino]-2-methylbutylidene]amino}propylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene]amino}propylidene]amino}-2-methylpropylidene)amino]propylidene]amino}-1-hydroxy-2-methylpropylidene)amino]-1-hydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-2-methylpropylidene)amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003140 (Tylopeptin A)
Mrv1652307012117063D
230231 0 0 0 0 999 V2000
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64 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
70 73 1 6 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
81 86 1 0 0 0 0
86 87 2 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
89 91 1 0 0 0 0
89 92 1 1 0 0 0
92 93 2 0 0 0 0
92 94 1 0 0 0 0
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95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
98100 2 0 0 0 0
95101 1 0 0 0 0
101102 2 0 0 0 0
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103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
104107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
108110 1 0 0 0 0
28 20 1 0 0 0 0
28 23 1 0 0 0 0
1111 1 0 0 0 0
1112 1 0 0 0 0
1113 1 0 0 0 0
2114 1 0 0 0 0
2115 1 0 0 0 0
4116 1 0 0 0 0
4117 1 0 0 0 0
4118 1 0 0 0 0
5119 1 0 0 0 0
9120 1 0 0 0 0
9121 1 0 0 0 0
9122 1 0 0 0 0
10123 1 0 0 0 0
10124 1 0 0 0 0
10125 1 0 0 0 0
11126 1 0 0 0 0
14127 1 1 0 0 0
15128 1 0 0 0 0
18129 1 6 0 0 0
19130 1 0 0 0 0
19131 1 0 0 0 0
21132 1 0 0 0 0
22133 1 0 0 0 0
24134 1 0 0 0 0
25135 1 0 0 0 0
26136 1 0 0 0 0
27137 1 0 0 0 0
29138 1 0 0 0 0
31139 1 0 0 0 0
31140 1 0 0 0 0
31141 1 0 0 0 0
33142 1 6 0 0 0
34143 1 0 0 0 0
34144 1 0 0 0 0
34145 1 0 0 0 0
35146 1 0 0 0 0
35147 1 0 0 0 0
35148 1 0 0 0 0
38149 1 0 0 0 0
39150 1 1 0 0 0
40151 1 0 0 0 0
40152 1 0 0 0 0
40153 1 0 0 0 0
43154 1 0 0 0 0
44155 1 1 0 0 0
45156 1 0 0 0 0
45157 1 0 0 0 0
46158 1 0 0 0 0
46159 1 0 0 0 0
48160 1 0 0 0 0
48161 1 0 0 0 0
52162 1 0 0 0 0
53163 1 6 0 0 0
54164 1 0 0 0 0
54165 1 0 0 0 0
54166 1 0 0 0 0
57167 1 0 0 0 0
59168 1 0 0 0 0
59169 1 0 0 0 0
59170 1 0 0 0 0
60171 1 0 0 0 0
60172 1 0 0 0 0
60173 1 0 0 0 0
63174 1 0 0 0 0
64175 1 6 0 0 0
65176 1 0 0 0 0
65177 1 0 0 0 0
66178 1 0 0 0 0
69179 1 0 0 0 0
71180 1 0 0 0 0
71181 1 0 0 0 0
71182 1 0 0 0 0
72183 1 0 0 0 0
72184 1 0 0 0 0
72185 1 0 0 0 0
75186 1 0 0 0 0
76187 1 1 0 0 0
77188 1 0 0 0 0
77189 1 0 0 0 0
77190 1 0 0 0 0
80191 1 0 0 0 0
81192 1 6 0 0 0
82193 1 0 0 0 0
82194 1 0 0 0 0
83195 1 1 0 0 0
84196 1 0 0 0 0
84197 1 0 0 0 0
84198 1 0 0 0 0
85199 1 0 0 0 0
85200 1 0 0 0 0
85201 1 0 0 0 0
88202 1 0 0 0 0
90203 1 0 0 0 0
90204 1 0 0 0 0
90205 1 0 0 0 0
91206 1 0 0 0 0
91207 1 0 0 0 0
91208 1 0 0 0 0
94209 1 0 0 0 0
95210 1 1 0 0 0
96211 1 0 0 0 0
96212 1 0 0 0 0
97213 1 0 0 0 0
97214 1 0 0 0 0
99215 1 0 0 0 0
99216 1 0 0 0 0
103217 1 0 0 0 0
104218 1 6 0 0 0
105219 1 0 0 0 0
105220 1 0 0 0 0
106221 1 0 0 0 0
107222 1 0 0 0 0
107223 1 0 0 0 0
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109225 1 0 0 0 0
109226 1 0 0 0 0
109227 1 0 0 0 0
110228 1 0 0 0 0
110229 1 0 0 0 0
110230 1 0 0 0 0
M END
3D MOL for NP0003140 (Tylopeptin A)
RDKit 3D
230231 0 0 0 0 0 0 0 0999 V2000
10.0159 4.4441 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2666 5.2141 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0144 4.2253 -1.8582 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1331 5.0275 -3.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2719 3.9149 -1.3710 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0529 4.3394 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5533 5.1296 0.5714 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4173 3.8897 0.0041 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2632 5.1912 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0031 3.1427 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5981 3.2242 1.3168 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2309 1.8563 1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8094 1.4051 0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2554 0.8898 2.5042 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9731 -0.3313 2.1063 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8068 -1.0855 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9023 -0.7555 0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5427 -2.2679 0.5499 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5397 -2.8031 1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2936 -3.9530 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6377 -3.9282 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9564 -5.1556 0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8931 -5.9449 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7122 -7.2498 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5069 -7.9032 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4440 -7.1794 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6525 -5.8751 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8623 -5.2103 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9285 -2.1132 -0.8141 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3605 -2.7695 -1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9363 -2.4158 -3.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4588 -3.5995 -1.9518 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6728 1.3494 3.8329 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8005 2.5104 4.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3859 0.2335 4.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9821 3.1981 -2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7659 2.4055 -1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2098 3.0579 -3.1649 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1014 2.1312 -3.2693 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5707 1.8599 -4.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2885 0.9364 -2.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3917 0.3758 -2.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1946 0.5794 -1.6101 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9346 -0.4163 -0.6112 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1295 0.0326 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8239 1.2285 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2007 1.8059 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6168 3.0680 2.8314 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2954 1.1591 2.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2423 -1.5454 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9275 -1.8852 -2.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0762 -2.0993 -1.0573 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 -2.8028 -0.8538 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8986 -3.6725 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7828 -1.7365 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9108 -1.0013 0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7633 -1.7076 -1.5021 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5791 -0.9683 -1.7046 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0734 -0.9839 -3.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8526 0.5245 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4179 -1.4012 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7630 -1.1524 0.2902 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5866 -0.1706 0.9212 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9281 1.1539 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3593 -0.6270 2.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6616 0.1282 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4395 1.2272 0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0
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-14.5901 2.7397 0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1753 3.1710 2.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
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-15.8272 1.9643 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7266 0.7892 1.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1013 2.4055 0.4435 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.2402 1.5361 0.7525 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.4970 2.3037 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
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-20.7414 5.3938 2.5709 N 0 0 0 0 0 0 0 0 0 0 0 0
-21.6759 3.7213 1.2713 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.0864 5.1208 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6556 3.5750 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9554 4.0044 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2820 5.3961 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8852 6.0947 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8578 5.8448 -2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4237 4.4507 -4.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1631 5.5092 -3.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8174 3.1662 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5910 6.0492 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7595 5.3904 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9663 5.0913 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4695 2.2658 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1034 2.9751 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9271 3.8734 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9788 3.7449 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1737 0.4829 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7015 -0.6411 2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6691 -3.1059 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9323 -3.2691 2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1761 -2.0577 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3154 -3.1005 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9481 -5.3858 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5843 -7.7865 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3811 -8.9226 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5187 -7.7292 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.2468 -3.3033 -3.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1313 -1.8253 -3.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7149 1.6258 3.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0008 2.1311 5.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2772 2.9882 3.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3954 3.2007 4.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2741 -0.3480 5.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5965 -0.4681 4.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9107 0.6878 5.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4729 3.6581 -3.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2654 2.7291 -2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.4483 0.8107 -4.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5610 2.3823 -4.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2959 1.2011 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9100 -0.8124 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0776 0.1710 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2684 -0.7763 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9098 1.1352 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6661 2.0774 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1436 3.5808 3.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4547 3.5170 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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8 6 1 6
8 9 1 0
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12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
18 29 1 0
29 30 1 0
30 31 1 0
30 32 2 0
14 33 1 0
33 34 1 0
33 35 1 0
3 36 1 6
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 2 0
44 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
53 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
58 61 1 1
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
64 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
70 73 1 6
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
83 85 1 0
81 86 1 0
86 87 2 0
86 88 1 0
88 89 1 0
89 90 1 0
89 91 1 0
89 92 1 1
92 93 2 0
92 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
98100 2 0
95101 1 0
101102 2 0
101103 1 0
103104 1 0
104105 1 0
105106 1 0
104107 1 0
107108 1 0
108109 1 0
108110 1 0
28 20 1 0
28 23 1 0
1111 1 0
1112 1 0
1113 1 0
2114 1 0
2115 1 0
4116 1 0
4117 1 0
4118 1 0
5119 1 0
9120 1 0
9121 1 0
9122 1 0
10123 1 0
10124 1 0
10125 1 0
11126 1 0
14127 1 1
15128 1 0
18129 1 6
19130 1 0
19131 1 0
21132 1 0
22133 1 0
24134 1 0
25135 1 0
26136 1 0
27137 1 0
29138 1 0
31139 1 0
31140 1 0
31141 1 0
33142 1 6
34143 1 0
34144 1 0
34145 1 0
35146 1 0
35147 1 0
35148 1 0
38149 1 0
39150 1 1
40151 1 0
40152 1 0
40153 1 0
43154 1 0
44155 1 1
45156 1 0
45157 1 0
46158 1 0
46159 1 0
48160 1 0
48161 1 0
52162 1 0
53163 1 6
54164 1 0
54165 1 0
54166 1 0
57167 1 0
59168 1 0
59169 1 0
59170 1 0
60171 1 0
60172 1 0
60173 1 0
63174 1 0
64175 1 6
65176 1 0
65177 1 0
66178 1 0
69179 1 0
71180 1 0
71181 1 0
71182 1 0
72183 1 0
72184 1 0
72185 1 0
75186 1 0
76187 1 1
77188 1 0
77189 1 0
77190 1 0
80191 1 0
81192 1 6
82193 1 0
82194 1 0
83195 1 1
84196 1 0
84197 1 0
84198 1 0
85199 1 0
85200 1 0
85201 1 0
88202 1 0
90203 1 0
90204 1 0
90205 1 0
91206 1 0
91207 1 0
91208 1 0
94209 1 0
95210 1 1
96211 1 0
96212 1 0
97213 1 0
97214 1 0
99215 1 0
99216 1 0
103217 1 0
104218 1 6
105219 1 0
105220 1 0
106221 1 0
107222 1 0
107223 1 0
108224 1 6
109225 1 0
109226 1 0
109227 1 0
110228 1 0
110229 1 0
110230 1 0
M END
3D SDF for NP0003140 (Tylopeptin A)
Mrv1652307012117063D
230231 0 0 0 0 999 V2000
10.0159 4.4441 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2666 5.2141 -0.8602 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0144 4.2253 -1.8582 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1331 5.0275 -3.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2719 3.9149 -1.3710 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0529 4.3394 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5533 5.1296 0.5714 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4173 3.8897 0.0041 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2632 5.1912 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0031 3.1427 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5981 3.2242 1.3168 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2309 1.8563 1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8094 1.4051 0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2554 0.8898 2.5042 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9731 -0.3313 2.1063 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8068 -1.0855 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9023 -0.7555 0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5427 -2.2679 0.5499 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5397 -2.8031 1.5074 C 0 0 2 0 0 0 0 0 0 0 0 0
17.2936 -3.9530 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6377 -3.9282 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9564 -5.1556 0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8931 -5.9449 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7122 -7.2498 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5069 -7.9032 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4440 -7.1794 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6525 -5.8751 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8623 -5.2103 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9285 -2.1132 -0.8141 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3605 -2.7695 -1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9363 -2.4158 -3.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4588 -3.5995 -1.9518 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6728 1.3494 3.8329 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8005 2.5104 4.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3859 0.2335 4.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9821 3.1981 -2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7659 2.4055 -1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2098 3.0579 -3.1649 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1014 2.1312 -3.2693 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5707 1.8599 -4.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2885 0.9364 -2.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3917 0.3758 -2.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1946 0.5794 -1.6101 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9346 -0.4163 -0.6112 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1295 0.0326 0.5659 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8239 1.2285 1.1547 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2007 1.8059 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6168 3.0680 2.8314 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2954 1.1591 2.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2423 -1.5454 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9275 -1.8852 -2.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0762 -2.0993 -1.0573 N 0 0 1 0 0 0 0 0 0 0 0 0
3.8697 -2.8028 -0.8538 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8986 -3.6725 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7828 -1.7365 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9108 -1.0013 0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7633 -1.7076 -1.5021 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5791 -0.9683 -1.7046 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0734 -0.9839 -3.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8526 0.5245 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4179 -1.4012 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1326 -1.2354 0.5304 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6430 -1.9957 -1.0380 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7547 -2.4784 -0.3279 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4353 -3.5783 0.7059 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6540 -3.1261 1.7080 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3764 -1.3443 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6726 -0.6565 1.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7630 -1.1524 0.2902 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5866 -0.1706 0.9212 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9281 1.1539 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3593 -0.6270 2.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6616 0.1282 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6505 -0.6489 -1.1312 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4395 1.2272 0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4415 1.7841 -0.7954 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7504 2.2060 -2.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4898 0.8258 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2352 -0.2740 -1.6353 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8249 1.2753 -1.0465 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.0417 0.5953 -1.3564 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2754 -0.7842 -0.9135 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3293 -1.1575 0.4972 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0948 -0.9056 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5326 -2.6913 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1953 1.5618 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7932 2.0571 -2.1309 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5528 1.8962 0.1612 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.5901 2.7397 0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1753 3.1710 2.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8181 3.9754 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8272 1.9643 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7266 0.7892 1.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1013 2.4055 0.4435 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.2402 1.5361 0.7525 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.4970 2.3037 0.7475 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.3989 3.4208 1.7904 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.6554 4.1775 1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.7414 5.3938 2.5709 N 0 0 0 0 0 0 0 0 0 0 0 0
-21.6759 3.7213 1.2713 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.2605 0.3546 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9926 0.5042 -1.3978 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.5763 -0.8953 0.3423 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.6052 -2.1251 -0.4796 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.9509 -2.7230 -0.3308 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.2312 -3.0367 1.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.4540 -2.9706 -0.0763 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.2221 -4.2703 -0.7140 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.2521 -5.3287 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8830 -4.7935 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0864 5.1208 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6556 3.5750 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9554 4.0044 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2820 5.3961 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8852 6.0947 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8578 5.8448 -2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4237 4.4507 -4.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1631 5.5092 -3.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8174 3.1662 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5910 6.0492 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7595 5.3904 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9663 5.0913 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4695 2.2658 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1034 2.9751 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9271 3.8734 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9788 3.7449 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1737 0.4829 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7015 -0.6411 2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6691 -3.1059 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9323 -3.2691 2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1761 -2.0577 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3154 -3.1005 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9481 -5.3858 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5843 -7.7865 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3811 -8.9226 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5187 -7.7292 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8170 -5.3566 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7365 -1.4429 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8063 -1.7580 -3.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2468 -3.3033 -3.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1313 -1.8253 -3.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7149 1.6258 3.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0008 2.1311 5.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2772 2.9882 3.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3954 3.2007 4.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2741 -0.3480 5.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5965 -0.4681 4.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9107 0.6878 5.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4729 3.6581 -3.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2654 2.7291 -2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1957 2.3834 -5.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4483 0.8107 -4.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5610 2.3823 -4.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2959 1.2011 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9100 -0.8124 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0776 0.1710 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2684 -0.7763 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9098 1.1352 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6661 2.0774 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1436 3.5808 3.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4547 3.5170 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4666 -3.2042 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5356 -3.4206 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8133 -2.9466 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0330 -4.3340 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8931 -4.1327 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8448 -2.4769 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6903 -1.7120 -3.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9740 -1.1503 -3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3270 0.0363 -3.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1705 1.0276 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6160 0.5879 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0713 0.9562 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0142 1.8356 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5672 1.6895 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6723 0.2487 2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3460 -1.0830 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8857 -1.4077 2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3198 1.7473 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8463 2.7110 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6611 1.8920 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1740 1.5683 -2.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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3 5 1 0 0 0 0
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6 7 2 0 0 0 0
8 6 1 6 0 0 0
8 9 1 0 0 0 0
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14 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
3 36 1 6 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 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
47 48 1 0 0 0 0
47 49 2 0 0 0 0
44 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
53 54 1 0 0 0 0
53 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
58 61 1 1 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
64 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
70 73 1 6 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
81 86 1 0 0 0 0
86 87 2 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
89 91 1 0 0 0 0
89 92 1 1 0 0 0
92 93 2 0 0 0 0
92 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
98100 2 0 0 0 0
95101 1 0 0 0 0
101102 2 0 0 0 0
101103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
104107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
108110 1 0 0 0 0
28 20 1 0 0 0 0
28 23 1 0 0 0 0
1111 1 0 0 0 0
1112 1 0 0 0 0
1113 1 0 0 0 0
2114 1 0 0 0 0
2115 1 0 0 0 0
4116 1 0 0 0 0
4117 1 0 0 0 0
4118 1 0 0 0 0
5119 1 0 0 0 0
9120 1 0 0 0 0
9121 1 0 0 0 0
9122 1 0 0 0 0
10123 1 0 0 0 0
10124 1 0 0 0 0
10125 1 0 0 0 0
11126 1 0 0 0 0
14127 1 1 0 0 0
15128 1 0 0 0 0
18129 1 6 0 0 0
19130 1 0 0 0 0
19131 1 0 0 0 0
21132 1 0 0 0 0
22133 1 0 0 0 0
24134 1 0 0 0 0
25135 1 0 0 0 0
26136 1 0 0 0 0
27137 1 0 0 0 0
29138 1 0 0 0 0
31139 1 0 0 0 0
31140 1 0 0 0 0
31141 1 0 0 0 0
33142 1 6 0 0 0
34143 1 0 0 0 0
34144 1 0 0 0 0
34145 1 0 0 0 0
35146 1 0 0 0 0
35147 1 0 0 0 0
35148 1 0 0 0 0
38149 1 0 0 0 0
39150 1 1 0 0 0
40151 1 0 0 0 0
40152 1 0 0 0 0
40153 1 0 0 0 0
43154 1 0 0 0 0
44155 1 1 0 0 0
45156 1 0 0 0 0
45157 1 0 0 0 0
46158 1 0 0 0 0
46159 1 0 0 0 0
48160 1 0 0 0 0
48161 1 0 0 0 0
52162 1 0 0 0 0
53163 1 6 0 0 0
54164 1 0 0 0 0
54165 1 0 0 0 0
54166 1 0 0 0 0
57167 1 0 0 0 0
59168 1 0 0 0 0
59169 1 0 0 0 0
59170 1 0 0 0 0
60171 1 0 0 0 0
60172 1 0 0 0 0
60173 1 0 0 0 0
63174 1 0 0 0 0
64175 1 6 0 0 0
65176 1 0 0 0 0
65177 1 0 0 0 0
66178 1 0 0 0 0
69179 1 0 0 0 0
71180 1 0 0 0 0
71181 1 0 0 0 0
71182 1 0 0 0 0
72183 1 0 0 0 0
72184 1 0 0 0 0
72185 1 0 0 0 0
75186 1 0 0 0 0
76187 1 1 0 0 0
77188 1 0 0 0 0
77189 1 0 0 0 0
77190 1 0 0 0 0
80191 1 0 0 0 0
81192 1 6 0 0 0
82193 1 0 0 0 0
82194 1 0 0 0 0
83195 1 1 0 0 0
84196 1 0 0 0 0
84197 1 0 0 0 0
84198 1 0 0 0 0
85199 1 0 0 0 0
85200 1 0 0 0 0
85201 1 0 0 0 0
88202 1 0 0 0 0
90203 1 0 0 0 0
90204 1 0 0 0 0
90205 1 0 0 0 0
91206 1 0 0 0 0
91207 1 0 0 0 0
91208 1 0 0 0 0
94209 1 0 0 0 0
95210 1 1 0 0 0
96211 1 0 0 0 0
96212 1 0 0 0 0
97213 1 0 0 0 0
97214 1 0 0 0 0
99215 1 0 0 0 0
99216 1 0 0 0 0
103217 1 0 0 0 0
104218 1 6 0 0 0
105219 1 0 0 0 0
105220 1 0 0 0 0
106221 1 0 0 0 0
107222 1 0 0 0 0
107223 1 0 0 0 0
108224 1 6 0 0 0
109225 1 0 0 0 0
109226 1 0 0 0 0
109227 1 0 0 0 0
110228 1 0 0 0 0
110229 1 0 0 0 0
110230 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003140
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C73H120N18O19/c1-21-73(20,91-67(109)72(18,19)90-63(105)54(38(6)7)86-60(102)50(80-42(11)94)32-43-33-76-46-25-23-22-24-45(43)46)68(110)79-40(9)55(97)82-47(26-28-52(74)95)58(100)77-41(10)57(99)87-70(14,15)66(108)85-51(35-93)62(104)89-69(12,13)64(106)78-39(8)56(98)83-49(31-37(4)5)61(103)88-71(16,17)65(107)84-48(27-29-53(75)96)59(101)81-44(34-92)30-36(2)3/h22-25,33,36-41,44,47-51,54,76,92-93H,21,26-32,34-35H2,1-20H3,(H2,74,95)(H2,75,96)(H,77,100)(H,78,106)(H,79,110)(H,80,94)(H,81,101)(H,82,97)(H,83,98)(H,84,107)(H,85,108)(H,86,102)(H,87,99)(H,88,103)(H,89,104)(H,90,105)(H,91,109)/t39-,40-,41-,44-,47-,48-,49-,50-,51-,54-,73+/m0/s1
> <INCHI_KEY>
ZXSAQOASWXTEMJ-SYWGTLAGSA-N
> <FORMULA>
C73H120N18O19
> <MOLECULAR_WEIGHT>
1553.87
> <EXACT_MASS>
1552.897713716
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
230
> <JCHEM_AVERAGE_POLARIZABILITY>
167.81094420584563
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2R)-2-{2-[(2S)-2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-2-methylpropanamido}-2-methylbutanamido]propanamido]butanamido]propanamido]-2-methylpropanamido}-3-hydroxypropanamido]-2-methylpropanamido}propanamido]-4-methylpentanamido]-2-methylpropanamido}-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide
> <JCHEM_LOGP>
-4.121346096666672
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.699052241772199
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.317503398860493
> <JCHEM_POLAR_SURFACE_AREA>
578.9299999999998
> <JCHEM_REFRACTIVITY>
399.14500000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
45
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2R)-2-{2-[(2S)-2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-2-methylpropanamido}-2-methylbutanamido]propanamido]butanamido]propanamido]-2-methylpropanamido}-3-hydroxypropanamido]-2-methylpropanamido}propanamido]-4-methylpentanamido]-2-methylpropanamido}-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003140 (Tylopeptin A)
RDKit 3D
230231 0 0 0 0 0 0 0 0999 V2000
10.0159 4.4441 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2666 5.2141 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0144 4.2253 -1.8582 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1331 5.0275 -3.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2719 3.9149 -1.3710 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0529 4.3394 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5533 5.1296 0.5714 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4173 3.8897 0.0041 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2632 5.1912 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0031 3.1427 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5981 3.2242 1.3168 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2309 1.8563 1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8094 1.4051 0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2554 0.8898 2.5042 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9731 -0.3313 2.1063 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8068 -1.0855 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9023 -0.7555 0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5427 -2.2679 0.5499 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5397 -2.8031 1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2936 -3.9530 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6377 -3.9282 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9564 -5.1556 0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8931 -5.9449 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7122 -7.2498 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5069 -7.9032 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4440 -7.1794 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6525 -5.8751 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8623 -5.2103 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9285 -2.1132 -0.8141 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3605 -2.7695 -1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9363 -2.4158 -3.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4588 -3.5995 -1.9518 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6728 1.3494 3.8329 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8005 2.5104 4.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3859 0.2335 4.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9821 3.1981 -2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7659 2.4055 -1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2098 3.0579 -3.1649 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1014 2.1312 -3.2693 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5707 1.8599 -4.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2885 0.9364 -2.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3917 0.3758 -2.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1946 0.5794 -1.6101 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9346 -0.4163 -0.6112 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1295 0.0326 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8239 1.2285 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2007 1.8059 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6168 3.0680 2.8314 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2954 1.1591 2.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2423 -1.5454 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9275 -1.8852 -2.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0762 -2.0993 -1.0573 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 -2.8028 -0.8538 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8986 -3.6725 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7828 -1.7365 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9108 -1.0013 0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7633 -1.7076 -1.5021 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5791 -0.9683 -1.7046 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0734 -0.9839 -3.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8526 0.5245 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4179 -1.4012 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1326 -1.2354 0.5304 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6430 -1.9957 -1.0380 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7547 -2.4784 -0.3279 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4353 -3.5783 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6540 -3.1261 1.7080 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3764 -1.3443 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6726 -0.6565 1.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7630 -1.1524 0.2902 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5866 -0.1706 0.9212 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9281 1.1539 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3593 -0.6270 2.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6616 0.1282 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6505 -0.6489 -1.1312 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4395 1.2272 0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4415 1.7841 -0.7954 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7504 2.2060 -2.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4898 0.8258 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2352 -0.2740 -1.6353 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8249 1.2753 -1.0465 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.0417 0.5953 -1.3564 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2754 -0.7842 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3293 -1.1575 0.4972 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0948 -0.9056 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5326 -2.6913 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1953 1.5618 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7932 2.0571 -2.1309 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5528 1.8962 0.1612 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.5901 2.7397 0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1753 3.1710 2.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8181 3.9754 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8272 1.9643 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7266 0.7892 1.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1013 2.4055 0.4435 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.2402 1.5361 0.7525 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.4970 2.3037 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.3989 3.4208 1.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.6554 4.1775 1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.7414 5.3938 2.5709 N 0 0 0 0 0 0 0 0 0 0 0 0
-21.6759 3.7213 1.2713 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.2605 0.3546 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9926 0.5042 -1.3978 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.5763 -0.8953 0.3423 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.6052 -2.1251 -0.4796 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.9509 -2.7230 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.2312 -3.0367 1.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.4540 -2.9706 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2221 -4.2703 -0.7140 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.2521 -5.3287 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8830 -4.7935 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0864 5.1208 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6556 3.5750 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9554 4.0044 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2820 5.3961 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8852 6.0947 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8578 5.8448 -2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4237 4.4507 -4.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1631 5.5092 -3.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8174 3.1662 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5910 6.0492 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7595 5.3904 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9663 5.0913 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4695 2.2658 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1034 2.9751 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9271 3.8734 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9788 3.7449 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1737 0.4829 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7015 -0.6411 2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6691 -3.1059 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9323 -3.2691 2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1761 -2.0577 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3154 -3.1005 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9481 -5.3858 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5843 -7.7865 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3811 -8.9226 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5187 -7.7292 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8170 -5.3566 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7365 -1.4429 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8063 -1.7580 -3.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2468 -3.3033 -3.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1313 -1.8253 -3.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7149 1.6258 3.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0008 2.1311 5.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2772 2.9882 3.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3954 3.2007 4.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2741 -0.3480 5.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5965 -0.4681 4.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9107 0.6878 5.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4729 3.6581 -3.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2654 2.7291 -2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1957 2.3834 -5.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4483 0.8107 -4.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5610 2.3823 -4.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2959 1.2011 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9100 -0.8124 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003140 (Tylopeptin 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 10.016 4.444 0.397 0.00 0.00 C+0 HETATM 2 C UNK 0 10.267 5.214 -0.860 0.00 0.00 C+0 HETATM 3 C UNK 0 11.014 4.225 -1.858 0.00 0.00 C+0 HETATM 4 C UNK 0 11.133 5.027 -3.147 0.00 0.00 C+0 HETATM 5 N UNK 0 12.272 3.915 -1.371 0.00 0.00 N+0 HETATM 6 C UNK 0 13.053 4.339 -0.247 0.00 0.00 C+0 HETATM 7 O UNK 0 12.553 5.130 0.571 0.00 0.00 O+0 HETATM 8 C UNK 0 14.417 3.890 0.004 0.00 0.00 C+0 HETATM 9 C UNK 0 15.263 5.191 0.091 0.00 0.00 C+0 HETATM 10 C UNK 0 15.003 3.143 -1.146 0.00 0.00 C+0 HETATM 11 N UNK 0 14.598 3.224 1.317 0.00 0.00 N+0 HETATM 12 C UNK 0 14.231 1.856 1.412 0.00 0.00 C+0 HETATM 13 O UNK 0 13.809 1.405 0.269 0.00 0.00 O+0 HETATM 14 C UNK 0 14.255 0.890 2.504 0.00 0.00 C+0 HETATM 15 N UNK 0 14.973 -0.331 2.106 0.00 0.00 N+0 HETATM 16 C UNK 0 14.807 -1.085 0.971 0.00 0.00 C+0 HETATM 17 O UNK 0 13.902 -0.756 0.105 0.00 0.00 O+0 HETATM 18 C UNK 0 15.543 -2.268 0.550 0.00 0.00 C+0 HETATM 19 C UNK 0 16.540 -2.803 1.507 0.00 0.00 C+0 HETATM 20 C UNK 0 17.294 -3.953 0.937 0.00 0.00 C+0 HETATM 21 C UNK 0 18.638 -3.928 0.542 0.00 0.00 C+0 HETATM 22 N UNK 0 18.956 -5.156 0.059 0.00 0.00 N+0 HETATM 23 C UNK 0 17.893 -5.945 0.125 0.00 0.00 C+0 HETATM 24 C UNK 0 17.712 -7.250 -0.262 0.00 0.00 C+0 HETATM 25 C UNK 0 16.507 -7.903 -0.132 0.00 0.00 C+0 HETATM 26 C UNK 0 15.444 -7.179 0.423 0.00 0.00 C+0 HETATM 27 C UNK 0 15.652 -5.875 0.800 0.00 0.00 C+0 HETATM 28 C UNK 0 16.862 -5.210 0.669 0.00 0.00 C+0 HETATM 29 N UNK 0 15.928 -2.113 -0.814 0.00 0.00 N+0 HETATM 30 C UNK 0 15.361 -2.769 -1.915 0.00 0.00 C+0 HETATM 31 C UNK 0 15.936 -2.416 -3.311 0.00 0.00 C+0 HETATM 32 O UNK 0 14.459 -3.599 -1.952 0.00 0.00 O+0 HETATM 33 C UNK 0 14.673 1.349 3.833 0.00 0.00 C+0 HETATM 34 C UNK 0 13.800 2.510 4.335 0.00 0.00 C+0 HETATM 35 C UNK 0 14.386 0.234 4.859 0.00 0.00 C+0 HETATM 36 C UNK 0 9.982 3.198 -2.001 0.00 0.00 C+0 HETATM 37 O UNK 0 9.766 2.406 -1.025 0.00 0.00 O+0 HETATM 38 N UNK 0 9.210 3.058 -3.165 0.00 0.00 N+0 HETATM 39 C UNK 0 8.101 2.131 -3.269 0.00 0.00 C+0 HETATM 40 C UNK 0 7.571 1.860 -4.600 0.00 0.00 C+0 HETATM 41 C UNK 0 8.289 0.936 -2.369 0.00 0.00 C+0 HETATM 42 O UNK 0 9.392 0.376 -2.362 0.00 0.00 O+0 HETATM 43 N UNK 0 7.195 0.579 -1.610 0.00 0.00 N+0 HETATM 44 C UNK 0 6.935 -0.416 -0.611 0.00 0.00 C+0 HETATM 45 C UNK 0 6.130 0.033 0.566 0.00 0.00 C+0 HETATM 46 C UNK 0 6.824 1.228 1.155 0.00 0.00 C+0 HETATM 47 C UNK 0 6.201 1.806 2.359 0.00 0.00 C+0 HETATM 48 N UNK 0 6.617 3.068 2.831 0.00 0.00 N+0 HETATM 49 O UNK 0 5.295 1.159 2.961 0.00 0.00 O+0 HETATM 50 C UNK 0 6.242 -1.545 -1.398 0.00 0.00 C+0 HETATM 51 O UNK 0 6.928 -1.885 -2.437 0.00 0.00 O+0 HETATM 52 N UNK 0 5.076 -2.099 -1.057 0.00 0.00 N+0 HETATM 53 C UNK 0 3.870 -2.803 -0.854 0.00 0.00 C+0 HETATM 54 C UNK 0 3.899 -3.672 0.420 0.00 0.00 C+0 HETATM 55 C UNK 0 2.783 -1.736 -0.583 0.00 0.00 C+0 HETATM 56 O UNK 0 2.911 -1.001 0.386 0.00 0.00 O+0 HETATM 57 N UNK 0 1.763 -1.708 -1.502 0.00 0.00 N+0 HETATM 58 C UNK 0 0.579 -0.968 -1.705 0.00 0.00 C+0 HETATM 59 C UNK 0 0.073 -0.984 -3.099 0.00 0.00 C+0 HETATM 60 C UNK 0 0.853 0.525 -1.367 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.418 -1.401 -0.661 0.00 0.00 C+0 HETATM 62 O UNK 0 -0.133 -1.235 0.530 0.00 0.00 O+0 HETATM 63 N UNK 0 -1.643 -1.996 -1.038 0.00 0.00 N+0 HETATM 64 C UNK 0 -2.755 -2.478 -0.328 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.435 -3.578 0.706 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.654 -3.126 1.708 0.00 0.00 O+0 HETATM 67 C UNK 0 -3.376 -1.344 0.460 0.00 0.00 C+0 HETATM 68 O UNK 0 -2.673 -0.657 1.180 0.00 0.00 O+0 HETATM 69 N UNK 0 -4.763 -1.152 0.290 0.00 0.00 N+0 HETATM 70 C UNK 0 -5.587 -0.171 0.921 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.928 1.154 1.061 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.359 -0.627 2.102 0.00 0.00 C+0 HETATM 73 C UNK 0 -6.662 0.128 -0.183 0.00 0.00 C+0 HETATM 74 O UNK 0 -6.651 -0.649 -1.131 0.00 0.00 O+0 HETATM 75 N UNK 0 -7.439 1.227 0.067 0.00 0.00 N+0 HETATM 76 C UNK 0 -8.441 1.784 -0.795 0.00 0.00 C+0 HETATM 77 C UNK 0 -7.750 2.206 -2.109 0.00 0.00 C+0 HETATM 78 C UNK 0 -9.490 0.826 -1.205 0.00 0.00 C+0 HETATM 79 O UNK 0 -9.235 -0.274 -1.635 0.00 0.00 O+0 HETATM 80 N UNK 0 -10.825 1.275 -1.046 0.00 0.00 N+0 HETATM 81 C UNK 0 -12.042 0.595 -1.356 0.00 0.00 C+0 HETATM 82 C UNK 0 -12.275 -0.784 -0.914 0.00 0.00 C+0 HETATM 83 C UNK 0 -12.329 -1.157 0.497 0.00 0.00 C+0 HETATM 84 C UNK 0 -11.095 -0.906 1.312 0.00 0.00 C+0 HETATM 85 C UNK 0 -12.533 -2.691 0.545 0.00 0.00 C+0 HETATM 86 C UNK 0 -13.195 1.562 -1.161 0.00 0.00 C+0 HETATM 87 O UNK 0 -13.793 2.057 -2.131 0.00 0.00 O+0 HETATM 88 N UNK 0 -13.553 1.896 0.161 0.00 0.00 N+0 HETATM 89 C UNK 0 -14.590 2.740 0.646 0.00 0.00 C+0 HETATM 90 C UNK 0 -14.175 3.171 2.112 0.00 0.00 C+0 HETATM 91 C UNK 0 -14.818 3.975 -0.135 0.00 0.00 C+0 HETATM 92 C UNK 0 -15.827 1.964 0.828 0.00 0.00 C+0 HETATM 93 O UNK 0 -15.727 0.789 1.383 0.00 0.00 O+0 HETATM 94 N UNK 0 -17.101 2.406 0.444 0.00 0.00 N+0 HETATM 95 C UNK 0 -18.240 1.536 0.753 0.00 0.00 C+0 HETATM 96 C UNK 0 -19.497 2.304 0.748 0.00 0.00 C+0 HETATM 97 C UNK 0 -19.399 3.421 1.790 0.00 0.00 C+0 HETATM 98 C UNK 0 -20.655 4.178 1.858 0.00 0.00 C+0 HETATM 99 N UNK 0 -20.741 5.394 2.571 0.00 0.00 N+0 HETATM 100 O UNK 0 -21.676 3.721 1.271 0.00 0.00 O+0 HETATM 101 C UNK 0 -18.261 0.355 -0.187 0.00 0.00 C+0 HETATM 102 O UNK 0 -17.993 0.504 -1.398 0.00 0.00 O+0 HETATM 103 N UNK 0 -18.576 -0.895 0.342 0.00 0.00 N+0 HETATM 104 C UNK 0 -18.605 -2.125 -0.480 0.00 0.00 C+0 HETATM 105 C UNK 0 -19.951 -2.723 -0.331 0.00 0.00 C+0 HETATM 106 O UNK 0 -20.231 -3.037 1.014 0.00 0.00 O+0 HETATM 107 C UNK 0 -17.454 -2.971 -0.076 0.00 0.00 C+0 HETATM 108 C UNK 0 -17.222 -4.270 -0.714 0.00 0.00 C+0 HETATM 109 C UNK 0 -18.252 -5.329 -0.557 0.00 0.00 C+0 HETATM 110 C UNK 0 -15.883 -4.793 -0.196 0.00 0.00 C+0 HETATM 111 H UNK 0 10.086 5.121 1.302 0.00 0.00 H+0 HETATM 112 H UNK 0 10.656 3.575 0.570 0.00 0.00 H+0 HETATM 113 H UNK 0 8.955 4.004 0.416 0.00 0.00 H+0 HETATM 114 H UNK 0 9.282 5.396 -1.319 0.00 0.00 H+0 HETATM 115 H UNK 0 10.885 6.095 -0.758 0.00 0.00 H+0 HETATM 116 H UNK 0 11.858 5.845 -2.989 0.00 0.00 H+0 HETATM 117 H UNK 0 11.424 4.451 -4.030 0.00 0.00 H+0 HETATM 118 H UNK 0 10.163 5.509 -3.418 0.00 0.00 H+0 HETATM 119 H UNK 0 12.817 3.166 -1.956 0.00 0.00 H+0 HETATM 120 H UNK 0 14.591 6.049 0.298 0.00 0.00 H+0 HETATM 121 H UNK 0 15.759 5.390 -0.870 0.00 0.00 H+0 HETATM 122 H UNK 0 15.966 5.091 0.940 0.00 0.00 H+0 HETATM 123 H UNK 0 14.470 2.266 -1.484 0.00 0.00 H+0 HETATM 124 H UNK 0 16.103 2.975 -1.034 0.00 0.00 H+0 HETATM 125 H UNK 0 14.927 3.873 -2.027 0.00 0.00 H+0 HETATM 126 H UNK 0 14.979 3.745 2.084 0.00 0.00 H+0 HETATM 127 H UNK 0 13.174 0.483 2.560 0.00 0.00 H+0 HETATM 128 H UNK 0 15.701 -0.641 2.818 0.00 0.00 H+0 HETATM 129 H UNK 0 14.669 -3.106 0.543 0.00 0.00 H+0 HETATM 130 H UNK 0 15.932 -3.269 2.358 0.00 0.00 H+0 HETATM 131 H UNK 0 17.176 -2.058 1.954 0.00 0.00 H+0 HETATM 132 H UNK 0 19.315 -3.100 0.612 0.00 0.00 H+0 HETATM 133 H UNK 0 19.948 -5.386 -0.294 0.00 0.00 H+0 HETATM 134 H UNK 0 18.584 -7.787 -0.680 0.00 0.00 H+0 HETATM 135 H UNK 0 16.381 -8.923 -0.446 0.00 0.00 H+0 HETATM 136 H UNK 0 14.519 -7.729 0.508 0.00 0.00 H+0 HETATM 137 H UNK 0 14.817 -5.357 1.230 0.00 0.00 H+0 HETATM 138 H UNK 0 16.736 -1.443 -0.985 0.00 0.00 H+0 HETATM 139 H UNK 0 16.806 -1.758 -3.163 0.00 0.00 H+0 HETATM 140 H UNK 0 16.247 -3.303 -3.840 0.00 0.00 H+0 HETATM 141 H UNK 0 15.131 -1.825 -3.765 0.00 0.00 H+0 HETATM 142 H UNK 0 15.715 1.626 3.906 0.00 0.00 H+0 HETATM 143 H UNK 0 13.001 2.131 5.001 0.00 0.00 H+0 HETATM 144 H UNK 0 13.277 2.988 3.491 0.00 0.00 H+0 HETATM 145 H UNK 0 14.395 3.201 4.956 0.00 0.00 H+0 HETATM 146 H UNK 0 15.274 -0.348 5.073 0.00 0.00 H+0 HETATM 147 H UNK 0 13.597 -0.468 4.447 0.00 0.00 H+0 HETATM 148 H UNK 0 13.911 0.688 5.786 0.00 0.00 H+0 HETATM 149 H UNK 0 9.473 3.658 -3.998 0.00 0.00 H+0 HETATM 150 H UNK 0 7.265 2.729 -2.683 0.00 0.00 H+0 HETATM 151 H UNK 0 8.196 2.383 -5.409 0.00 0.00 H+0 HETATM 152 H UNK 0 7.448 0.811 -4.861 0.00 0.00 H+0 HETATM 153 H UNK 0 6.561 2.382 -4.762 0.00 0.00 H+0 HETATM 154 H UNK 0 6.296 1.201 -1.815 0.00 0.00 H+0 HETATM 155 H UNK 0 7.910 -0.812 -0.264 0.00 0.00 H+0 HETATM 156 H UNK 0 5.078 0.171 0.429 0.00 0.00 H+0 HETATM 157 H UNK 0 6.268 -0.776 1.368 0.00 0.00 H+0 HETATM 158 H UNK 0 7.910 1.135 1.184 0.00 0.00 H+0 HETATM 159 H UNK 0 6.666 2.077 0.369 0.00 0.00 H+0 HETATM 160 H UNK 0 6.144 3.581 3.610 0.00 0.00 H+0 HETATM 161 H UNK 0 7.455 3.517 2.369 0.00 0.00 H+0 HETATM 162 H UNK 0 5.467 -3.204 -1.811 0.00 0.00 H+0 HETATM 163 H UNK 0 3.536 -3.421 -1.682 0.00 0.00 H+0 HETATM 164 H UNK 0 3.813 -2.947 1.288 0.00 0.00 H+0 HETATM 165 H UNK 0 3.033 -4.334 0.461 0.00 0.00 H+0 HETATM 166 H UNK 0 4.893 -4.133 0.500 0.00 0.00 H+0 HETATM 167 H UNK 0 1.845 -2.477 -2.330 0.00 0.00 H+0 HETATM 168 H UNK 0 0.690 -1.712 -3.701 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.974 -1.150 -3.203 0.00 0.00 H+0 HETATM 170 H UNK 0 0.327 0.036 -3.619 0.00 0.00 H+0 HETATM 171 H UNK 0 1.171 1.028 -2.316 0.00 0.00 H+0 HETATM 172 H UNK 0 1.616 0.588 -0.595 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.071 0.956 -1.002 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.709 -2.184 -2.122 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.498 -2.951 -0.989 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.914 -4.377 0.119 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.429 -4.027 0.994 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.737 -3.446 1.661 0.00 0.00 H+0 HETATM 179 H UNK 0 -5.324 -1.806 -0.362 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.939 1.155 1.507 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.014 1.836 0.182 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.567 1.690 1.874 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.672 0.249 2.722 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.346 -1.083 1.770 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.886 -1.408 2.737 0.00 0.00 H+0 HETATM 186 H UNK 0 -7.320 1.747 0.992 0.00 0.00 H+0 HETATM 187 H UNK 0 -8.846 2.711 -0.381 0.00 0.00 H+0 HETATM 188 H UNK 0 -6.661 1.892 -2.068 0.00 0.00 H+0 HETATM 189 H UNK 0 -8.174 1.568 -2.904 0.00 0.00 H+0 HETATM 190 H UNK 0 -7.922 3.245 -2.356 0.00 0.00 H+0 HETATM 191 H UNK 0 -10.890 2.287 -0.641 0.00 0.00 H+0 HETATM 192 H UNK 0 -11.976 0.476 -2.520 0.00 0.00 H+0 HETATM 193 H UNK 0 -11.553 -1.506 -1.427 0.00 0.00 H+0 HETATM 194 H UNK 0 -13.262 -1.164 -1.383 0.00 0.00 H+0 HETATM 195 H UNK 0 -13.261 -0.764 0.999 0.00 0.00 H+0 HETATM 196 H UNK 0 -10.198 -1.259 0.736 0.00 0.00 H+0 HETATM 197 H UNK 0 -11.074 -1.498 2.256 0.00 0.00 H+0 HETATM 198 H UNK 0 -10.992 0.164 1.537 0.00 0.00 H+0 HETATM 199 H UNK 0 -12.459 -3.119 -0.499 0.00 0.00 H+0 HETATM 200 H UNK 0 -13.546 -2.895 0.985 0.00 0.00 H+0 HETATM 201 H UNK 0 -11.724 -3.126 1.140 0.00 0.00 H+0 HETATM 202 H UNK 0 -12.928 1.444 0.927 0.00 0.00 H+0 HETATM 203 H UNK 0 -13.419 2.433 2.486 0.00 0.00 H+0 HETATM 204 H UNK 0 -13.661 4.143 2.000 0.00 0.00 H+0 HETATM 205 H UNK 0 -15.050 3.272 2.755 0.00 0.00 H+0 HETATM 206 H UNK 0 -13.888 4.615 -0.122 0.00 0.00 H+0 HETATM 207 H UNK 0 -15.119 3.741 -1.205 0.00 0.00 H+0 HETATM 208 H UNK 0 -15.600 4.617 0.335 0.00 0.00 H+0 HETATM 209 H UNK 0 -17.314 3.279 -0.038 0.00 0.00 H+0 HETATM 210 H UNK 0 -18.041 1.104 1.764 0.00 0.00 H+0 HETATM 211 H UNK 0 -20.373 1.699 1.049 0.00 0.00 H+0 HETATM 212 H UNK 0 -19.690 2.795 -0.265 0.00 0.00 H+0 HETATM 213 H UNK 0 -18.549 4.050 1.471 0.00 0.00 H+0 HETATM 214 H UNK 0 -19.161 2.960 2.757 0.00 0.00 H+0 HETATM 215 H UNK 0 -19.891 5.942 2.841 0.00 0.00 H+0 HETATM 216 H UNK 0 -21.684 5.803 2.866 0.00 0.00 H+0 HETATM 217 H UNK 0 -18.807 -1.011 1.368 0.00 0.00 H+0 HETATM 218 H UNK 0 -18.426 -1.767 -1.533 0.00 0.00 H+0 HETATM 219 H UNK 0 -20.153 -3.613 -0.916 0.00 0.00 H+0 HETATM 220 H UNK 0 -20.714 -1.935 -0.620 0.00 0.00 H+0 HETATM 221 H UNK 0 -19.424 -2.907 1.561 0.00 0.00 H+0 HETATM 222 H UNK 0 -16.509 -2.360 -0.221 0.00 0.00 H+0 HETATM 223 H UNK 0 -17.473 -3.150 1.042 0.00 0.00 H+0 HETATM 224 H UNK 0 -17.094 -4.146 -1.858 0.00 0.00 H+0 HETATM 225 H UNK 0 -17.696 -6.305 -0.460 0.00 0.00 H+0 HETATM 226 H UNK 0 -18.850 -5.202 0.343 0.00 0.00 H+0 HETATM 227 H UNK 0 -18.859 -5.476 -1.490 0.00 0.00 H+0 HETATM 228 H UNK 0 -15.102 -4.497 -0.928 0.00 0.00 H+0 HETATM 229 H UNK 0 -15.909 -5.882 -0.048 0.00 0.00 H+0 HETATM 230 H UNK 0 -15.691 -4.294 0.795 0.00 0.00 H+0 CONECT 1 2 111 112 113 CONECT 2 1 3 114 115 CONECT 3 2 4 5 36 CONECT 4 3 116 117 118 CONECT 5 3 6 119 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 11 CONECT 9 8 120 121 122 CONECT 10 8 123 124 125 CONECT 11 8 12 126 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 33 127 CONECT 15 14 16 128 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 29 129 CONECT 19 18 20 130 131 CONECT 20 19 21 28 CONECT 21 20 22 132 CONECT 22 21 23 133 CONECT 23 22 24 28 CONECT 24 23 25 134 CONECT 25 24 26 135 CONECT 26 25 27 136 CONECT 27 26 28 137 CONECT 28 27 20 23 CONECT 29 18 30 138 CONECT 30 29 31 32 CONECT 31 30 139 140 141 CONECT 32 30 CONECT 33 14 34 35 142 CONECT 34 33 143 144 145 CONECT 35 33 146 147 148 CONECT 36 3 37 38 CONECT 37 36 CONECT 38 36 39 149 CONECT 39 38 40 41 150 CONECT 40 39 151 152 153 CONECT 41 39 42 43 CONECT 42 41 CONECT 43 41 44 154 CONECT 44 43 45 50 155 CONECT 45 44 46 156 157 CONECT 46 45 47 158 159 CONECT 47 46 48 49 CONECT 48 47 160 161 CONECT 49 47 CONECT 50 44 51 52 CONECT 51 50 CONECT 52 50 53 162 CONECT 53 52 54 55 163 CONECT 54 53 164 165 166 CONECT 55 53 56 57 CONECT 56 55 CONECT 57 55 58 167 CONECT 58 57 59 60 61 CONECT 59 58 168 169 170 CONECT 60 58 171 172 173 CONECT 61 58 62 63 CONECT 62 61 CONECT 63 61 64 174 CONECT 64 63 65 67 175 CONECT 65 64 66 176 177 CONECT 66 65 178 CONECT 67 64 68 69 CONECT 68 67 CONECT 69 67 70 179 CONECT 70 69 71 72 73 CONECT 71 70 180 181 182 CONECT 72 70 183 184 185 CONECT 73 70 74 75 CONECT 74 73 CONECT 75 73 76 186 CONECT 76 75 77 78 187 CONECT 77 76 188 189 190 CONECT 78 76 79 80 CONECT 79 78 CONECT 80 78 81 191 CONECT 81 80 82 86 192 CONECT 82 81 83 193 194 CONECT 83 82 84 85 195 CONECT 84 83 196 197 198 CONECT 85 83 199 200 201 CONECT 86 81 87 88 CONECT 87 86 CONECT 88 86 89 202 CONECT 89 88 90 91 92 CONECT 90 89 203 204 205 CONECT 91 89 206 207 208 CONECT 92 89 93 94 CONECT 93 92 CONECT 94 92 95 209 CONECT 95 94 96 101 210 CONECT 96 95 97 211 212 CONECT 97 96 98 213 214 CONECT 98 97 99 100 CONECT 99 98 215 216 CONECT 100 98 CONECT 101 95 102 103 CONECT 102 101 CONECT 103 101 104 217 CONECT 104 103 105 107 218 CONECT 105 104 106 219 220 CONECT 106 105 221 CONECT 107 104 108 222 223 CONECT 108 107 109 110 224 CONECT 109 108 225 226 227 CONECT 110 108 228 229 230 CONECT 111 1 CONECT 112 1 CONECT 113 1 CONECT 114 2 CONECT 115 2 CONECT 116 4 CONECT 117 4 CONECT 118 4 CONECT 119 5 CONECT 120 9 CONECT 121 9 CONECT 122 9 CONECT 123 10 CONECT 124 10 CONECT 125 10 CONECT 126 11 CONECT 127 14 CONECT 128 15 CONECT 129 18 CONECT 130 19 CONECT 131 19 CONECT 132 21 CONECT 133 22 CONECT 134 24 CONECT 135 25 CONECT 136 26 CONECT 137 27 CONECT 138 29 CONECT 139 31 CONECT 140 31 CONECT 141 31 CONECT 142 33 CONECT 143 34 CONECT 144 34 CONECT 145 34 CONECT 146 35 CONECT 147 35 CONECT 148 35 CONECT 149 38 CONECT 150 39 CONECT 151 40 CONECT 152 40 CONECT 153 40 CONECT 154 43 CONECT 155 44 CONECT 156 45 CONECT 157 45 CONECT 158 46 CONECT 159 46 CONECT 160 48 CONECT 161 48 CONECT 162 52 CONECT 163 53 CONECT 164 54 CONECT 165 54 CONECT 166 54 CONECT 167 57 CONECT 168 59 CONECT 169 59 CONECT 170 59 CONECT 171 60 CONECT 172 60 CONECT 173 60 CONECT 174 63 CONECT 175 64 CONECT 176 65 CONECT 177 65 CONECT 178 66 CONECT 179 69 CONECT 180 71 CONECT 181 71 CONECT 182 71 CONECT 183 72 CONECT 184 72 CONECT 185 72 CONECT 186 75 CONECT 187 76 CONECT 188 77 CONECT 189 77 CONECT 190 77 CONECT 191 80 CONECT 192 81 CONECT 193 82 CONECT 194 82 CONECT 195 83 CONECT 196 84 CONECT 197 84 CONECT 198 84 CONECT 199 85 CONECT 200 85 CONECT 201 85 CONECT 202 88 CONECT 203 90 CONECT 204 90 CONECT 205 90 CONECT 206 91 CONECT 207 91 CONECT 208 91 CONECT 209 94 CONECT 210 95 CONECT 211 96 CONECT 212 96 CONECT 213 97 CONECT 214 97 CONECT 215 99 CONECT 216 99 CONECT 217 103 CONECT 218 104 CONECT 219 105 CONECT 220 105 CONECT 221 106 CONECT 222 107 CONECT 223 107 CONECT 224 108 CONECT 225 109 CONECT 226 109 CONECT 227 109 CONECT 228 110 CONECT 229 110 CONECT 230 110 MASTER 0 0 0 0 0 0 0 0 230 0 462 0 END SMILES for NP0003140 (Tylopeptin A)[H]OC([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0003140 (Tylopeptin A)InChI=1S/C73H120N18O19/c1-21-73(20,91-67(109)72(18,19)90-63(105)54(38(6)7)86-60(102)50(80-42(11)94)32-43-33-76-46-25-23-22-24-45(43)46)68(110)79-40(9)55(97)82-47(26-28-52(74)95)58(100)77-41(10)57(99)87-70(14,15)66(108)85-51(35-93)62(104)89-69(12,13)64(106)78-39(8)56(98)83-49(31-37(4)5)61(103)88-71(16,17)65(107)84-48(27-29-53(75)96)59(101)81-44(34-92)30-36(2)3/h22-25,33,36-41,44,47-51,54,76,92-93H,21,26-32,34-35H2,1-20H3,(H2,74,95)(H2,75,96)(H,77,100)(H,78,106)(H,79,110)(H,80,94)(H,81,101)(H,82,97)(H,83,98)(H,84,107)(H,85,108)(H,86,102)(H,87,99)(H,88,103)(H,89,104)(H,90,105)(H,91,109)/t39-,40-,41-,44-,47-,48-,49-,50-,51-,54-,73+/m0/s1 3D Structure for NP0003140 (Tylopeptin A) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2R)-2-{2-[(2S)-2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-2-methylpropanamido}-2-methylbutanamido]propanamido]butanamido]propanamido]-2-methylpropanamido}-3-hydroxypropanamido]-2-methylpropanamido}propanamido]-4-methylpentanamido]-2-methylpropanamido}-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2R)-2-{2-[(2S)-2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-2-methylpropanamido}-2-methylbutanamido]propanamido]butanamido]propanamido]-2-methylpropanamido}-3-hydroxypropanamido]-2-methylpropanamido}propanamido]-4-methylpentanamido]-2-methylpropanamido}-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@](C)(NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(C)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C73H120N18O19/c1-21-73(20,91-67(109)72(18,19)90-63(105)54(38(6)7)86-60(102)50(80-42(11)94)32-43-33-76-46-25-23-22-24-45(43)46)68(110)79-40(9)55(97)82-47(26-28-52(74)95)58(100)77-41(10)57(99)87-70(14,15)66(108)85-51(35-93)62(104)89-69(12,13)64(106)78-39(8)56(98)83-49(31-37(4)5)61(103)88-71(16,17)65(107)84-48(27-29-53(75)96)59(101)81-44(34-92)30-36(2)3/h22-25,33,36-41,44,47-51,54,76,92-93H,21,26-32,34-35H2,1-20H3,(H2,74,95)(H2,75,96)(H,77,100)(H,78,106)(H,79,110)(H,80,94)(H,81,101)(H,82,97)(H,83,98)(H,84,107)(H,85,108)(H,86,102)(H,87,99)(H,88,103)(H,89,104)(H,90,105)(H,91,109)/t39-,40-,41-,44-,47-,48-,49-,50-,51-,54-,73+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZXSAQOASWXTEMJ-SYWGTLAGSA-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 polypeptides. These are peptides containing ten or more amino acid residues. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | ||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | ||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | ||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic 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 | NPA007116 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8255784 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10080246 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
