Showing NP-Card for [des-(Leu10-Gly11)]acyclolaxaphycin A (NP0019453)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:57:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:31:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019453 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [des-(Leu10-Gly11)]acyclolaxaphycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3S)-2-({[(2S)-2-{[(2R,3S)-2-{[(2S,3S)-2-{[(2R)-2-{[(2R)-2-{[(2S)-2-({[(2S,4R)-1-[(2E)-2-{[(2S)-2-{[(3R)-3-amino-1-hydroxyoctylidene]amino}-1,4-dihydroxybutylidene]amino}but-2-enoyl]-4-hydroxypyrrolidin-2-yl](hydroxy)methylidene}amino)-1,4-dihydroxybutylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}methyl)-3-methylpentanoic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. [des-(Leu10-Gly11)]acyclolaxaphycin A is found in Anabaena torulosa. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on (2S,3S)-2-({[(2S)-2-{[(2R,3S)-2-{[(2S,3S)-2-{[(2R)-2-{[(2R)-2-{[(2S)-2-({[(2S,4R)-1-[(2E)-2-{[(2S)-2-{[(3R)-3-amino-1-hydroxyoctylidene]amino}-1,4-dihydroxybutylidene]amino}but-2-enoyl]-4-hydroxypyrrolidin-2-yl](hydroxy)methylidene}amino)-1,4-dihydroxybutylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}methyl)-3-methylpentanoic acid (PMID: 30929947) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019453 ([des-(Leu10-Gly11)]acyclolaxaphycin A)
Mrv1652307042107483D
200201 0 0 0 0 999 V2000
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54148 1 0 0 0 0
54149 1 0 0 0 0
54150 1 0 0 0 0
55151 1 0 0 0 0
55152 1 0 0 0 0
55153 1 0 0 0 0
58154 1 0 0 0 0
59155 1 6 0 0 0
62156 1 0 0 0 0
63157 1 1 0 0 0
66158 1 0 0 0 0
67159 1 6 0 0 0
68160 1 0 0 0 0
68161 1 0 0 0 0
69162 1 6 0 0 0
70163 1 0 0 0 0
70164 1 0 0 0 0
70165 1 0 0 0 0
71166 1 0 0 0 0
71167 1 0 0 0 0
71168 1 0 0 0 0
74169 1 0 0 0 0
75170 1 0 0 0 0
75171 1 0 0 0 0
76172 1 1 0 0 0
79173 1 0 0 0 0
80174 1 1 0 0 0
81175 1 0 0 0 0
81176 1 0 0 0 0
81177 1 0 0 0 0
82178 1 0 0 0 0
82179 1 0 0 0 0
83180 1 0 0 0 0
83181 1 0 0 0 0
83182 1 0 0 0 0
84183 1 6 0 0 0
85184 1 0 0 0 0
85185 1 0 0 0 0
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86187 1 0 0 0 0
86188 1 0 0 0 0
87189 1 0 0 0 0
87190 1 0 0 0 0
87191 1 0 0 0 0
88192 1 6 0 0 0
89193 1 0 0 0 0
89194 1 0 0 0 0
89195 1 0 0 0 0
90196 1 0 0 0 0
90197 1 0 0 0 0
91198 1 0 0 0 0
91199 1 0 0 0 0
91200 1 0 0 0 0
M END
3D MOL for NP0019453 ([des-(Leu10-Gly11)]acyclolaxaphycin A)
RDKit 3D
200201 0 0 0 0 0 0 0 0999 V2000
0.8855 0.9649 -8.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7996 -0.1910 -7.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 -0.2078 -6.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3670 -2.0581 -4.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1886 -3.6815 -4.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1038 -4.0614 -1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5661 -3.6649 -1.6694 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2642 -4.4321 -2.6564 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0854 -3.9945 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5211 -3.5968 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1924 -3.9136 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6272 -3.3055 2.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 -3.7517 2.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6431 0.9076 -5.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0983 0.6014 -4.2439 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0961 2.2079 -5.4374 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.5087 3.9777 -6.8989 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3679 5.0798 -6.6940 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2988 4.2656 -5.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7232 3.4398 -4.7719 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.2020 -0.0038 3.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3227 0.4951 2.9198 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8872 3.2256 4.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 1.4525 5.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7211 0.9095 6.9917 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3636 1.6447 5.5495 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4098 1.2148 6.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4620 1.8867 7.7611 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6040 1.2374 8.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4614 0.7995 9.6653 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8265 1.1282 7.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8133 3.3528 7.7064 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1483 3.6257 7.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7375 4.2130 7.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2140 5.6692 7.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9184 -1.3289 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2957 1.8200 -8.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3726 0.6835 -9.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8930 1.2060 -8.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5041 -3.8462 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0682 -5.1559 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6120 -3.5610 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7165 -2.5923 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.3531 -3.4839 3.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9032 -4.6789 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2817 -3.9999 3.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7230 3.9079 -4.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2747 0.1140 6.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4119 1.2821 5.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5385 1.7681 8.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0568 0.3348 7.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8659 3.6778 8.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2588 3.1268 6.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9639 3.4163 7.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1892 4.7397 6.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5680 3.9633 6.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8271 4.1674 7.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8813 5.8971 7.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6835 5.8810 6.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2947 6.3244 7.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 2 0
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84 85 1 0
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59 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
29 24 1 0
47 42 1 0
1 92 1 0
1 93 1 0
1 94 1 0
2 95 1 0
4 96 1 0
7 97 1 6
8 98 1 0
8 99 1 0
9100 1 0
9101 1 0
10102 1 0
11103 1 0
14104 1 0
14105 1 0
15106 1 6
16107 1 0
16108 1 0
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17110 1 0
18111 1 0
18112 1 0
19113 1 0
19114 1 0
20115 1 0
20116 1 0
21117 1 0
21118 1 0
21119 1 0
25120 1 0
25121 1 0
26122 1 6
27123 1 0
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28125 1 0
29126 1 1
32127 1 0
33128 1 1
34129 1 0
34130 1 0
35131 1 0
35132 1 0
36133 1 0
39134 1 0
40135 1 6
41136 1 0
41137 1 0
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44139 1 0
45140 1 0
46141 1 0
47142 1 0
50143 1 0
51144 1 6
52145 1 0
52146 1 0
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54148 1 0
54149 1 0
54150 1 0
55151 1 0
55152 1 0
55153 1 0
58154 1 0
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62156 1 0
63157 1 1
66158 1 0
67159 1 6
68160 1 0
68161 1 0
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70163 1 0
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70165 1 0
71166 1 0
71167 1 0
71168 1 0
74169 1 0
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87190 1 0
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88192 1 6
89193 1 0
89194 1 0
89195 1 0
90196 1 0
90197 1 0
91198 1 0
91199 1 0
91200 1 0
M END
3D SDF for NP0019453 ([des-(Leu10-Gly11)]acyclolaxaphycin A)
Mrv1652307042107483D
200201 0 0 0 0 999 V2000
0.8855 0.9649 -8.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7996 -0.1910 -7.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 -0.2078 -6.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5499 -1.5938 -5.7481 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3670 -2.0581 -4.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1711 -1.2791 -4.1514 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -3.5043 -4.3044 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0762 -4.0530 -4.2806 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0869 -5.5100 -3.8643 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4040 -5.9728 -3.8514 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0674 -3.7265 -3.1290 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 -3.8149 -2.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1886 -3.6815 -4.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1038 -4.0614 -1.6795 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5661 -3.6649 -1.6694 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2642 -4.4321 -2.6564 N 0 0 2 0 0 0 0 0 0 0 0 0
6.0854 -3.9945 -0.2375 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5211 -3.5968 -0.1761 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1924 -3.9136 1.0956 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6272 -3.3055 2.3213 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2504 -3.7517 2.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6431 0.9076 -5.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0983 0.6014 -4.2439 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.9958 1.4525 5.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7211 0.9095 6.9917 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3636 1.6447 5.5495 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4098 1.2148 6.4279 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4620 1.8867 7.7611 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6040 1.2374 8.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4614 0.7995 9.6653 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8265 1.1282 7.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8133 3.3528 7.7064 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1483 3.6257 7.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7375 4.2130 7.0856 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2140 5.6692 7.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6690 -0.0284 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5692 -2.0128 0.8644 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9184 -1.3289 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2957 1.8200 -8.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3726 0.6835 -9.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8930 1.2060 -8.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9317 -1.2124 -8.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5041 -3.8462 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0682 -5.1559 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6120 -3.5610 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7165 -2.5923 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8572 -5.1796 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8098 -3.8191 -3.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8812 -5.0674 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4413 -3.3655 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0746 -4.0601 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5300 -2.4766 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3105 -3.6898 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1406 -5.0469 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5597 -2.1734 2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3531 -3.4839 3.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9032 -4.6789 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2817 -3.9999 3.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4697 -2.9857 2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9202 3.1462 -5.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7082 2.0873 -6.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2205 3.9472 -7.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3132 4.7355 -6.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2286 5.3381 -5.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6003 3.8336 -6.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 3.9079 -4.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6453 0.6770 5.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3470 1.8702 3.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2791 3.9534 5.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0300 3.2747 6.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1480 4.0568 3.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6189 3.9922 3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 2.4293 3.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5851 2.0792 4.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2747 0.1140 6.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4119 1.2821 5.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5385 1.7681 8.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0568 0.3348 7.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8659 3.6778 8.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2588 3.1268 6.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9639 3.4163 7.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1892 4.7397 6.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5680 3.9633 6.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8271 4.1674 7.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8813 5.8971 7.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6835 5.8810 6.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2947 6.3244 7.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6317 -2.1390 5.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0516 -1.8027 4.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3493 0.1180 5.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 0.7543 4.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3597 -1.7609 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0777 0.3493 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3185 0.4021 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 0.3839 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0120 -1.7016 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7015 -3.1186 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8611 -0.2882 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4284 -1.3432 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5671 -1.8479 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
7 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
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35 36 1 0 0 0 0
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37 38 2 0 0 0 0
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39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
40 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 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
51 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
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62 63 1 0 0 0 0
63 64 1 0 0 0 0
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72 73 2 0 0 0 0
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76 77 1 0 0 0 0
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76 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
63 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
59 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
29 24 1 0 0 0 0
47 42 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
2 95 1 0 0 0 0
4 96 1 0 0 0 0
7 97 1 6 0 0 0
8 98 1 0 0 0 0
8 99 1 0 0 0 0
9100 1 0 0 0 0
9101 1 0 0 0 0
10102 1 0 0 0 0
11103 1 0 0 0 0
14104 1 0 0 0 0
14105 1 0 0 0 0
15106 1 6 0 0 0
16107 1 0 0 0 0
16108 1 0 0 0 0
17109 1 0 0 0 0
17110 1 0 0 0 0
18111 1 0 0 0 0
18112 1 0 0 0 0
19113 1 0 0 0 0
19114 1 0 0 0 0
20115 1 0 0 0 0
20116 1 0 0 0 0
21117 1 0 0 0 0
21118 1 0 0 0 0
21119 1 0 0 0 0
25120 1 0 0 0 0
25121 1 0 0 0 0
26122 1 6 0 0 0
27123 1 0 0 0 0
28124 1 0 0 0 0
28125 1 0 0 0 0
29126 1 1 0 0 0
32127 1 0 0 0 0
33128 1 1 0 0 0
34129 1 0 0 0 0
34130 1 0 0 0 0
35131 1 0 0 0 0
35132 1 0 0 0 0
36133 1 0 0 0 0
39134 1 0 0 0 0
40135 1 6 0 0 0
41136 1 0 0 0 0
41137 1 0 0 0 0
43138 1 0 0 0 0
44139 1 0 0 0 0
45140 1 0 0 0 0
46141 1 0 0 0 0
47142 1 0 0 0 0
50143 1 0 0 0 0
51144 1 6 0 0 0
52145 1 0 0 0 0
52146 1 0 0 0 0
53147 1 6 0 0 0
54148 1 0 0 0 0
54149 1 0 0 0 0
54150 1 0 0 0 0
55151 1 0 0 0 0
55152 1 0 0 0 0
55153 1 0 0 0 0
58154 1 0 0 0 0
59155 1 6 0 0 0
62156 1 0 0 0 0
63157 1 1 0 0 0
66158 1 0 0 0 0
67159 1 6 0 0 0
68160 1 0 0 0 0
68161 1 0 0 0 0
69162 1 6 0 0 0
70163 1 0 0 0 0
70164 1 0 0 0 0
70165 1 0 0 0 0
71166 1 0 0 0 0
71167 1 0 0 0 0
71168 1 0 0 0 0
74169 1 0 0 0 0
75170 1 0 0 0 0
75171 1 0 0 0 0
76172 1 1 0 0 0
79173 1 0 0 0 0
80174 1 1 0 0 0
81175 1 0 0 0 0
81176 1 0 0 0 0
81177 1 0 0 0 0
82178 1 0 0 0 0
82179 1 0 0 0 0
83180 1 0 0 0 0
83181 1 0 0 0 0
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84183 1 6 0 0 0
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86188 1 0 0 0 0
87189 1 0 0 0 0
87190 1 0 0 0 0
87191 1 0 0 0 0
88192 1 6 0 0 0
89193 1 0 0 0 0
89194 1 0 0 0 0
89195 1 0 0 0 0
90196 1 0 0 0 0
90197 1 0 0 0 0
91198 1 0 0 0 0
91199 1 0 0 0 0
91200 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019453
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(\N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])O[H])=C(\[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H109N11O15/c1-13-18-20-25-43(66)33-53(80)68-47(26-28-77)57(82)69-46(17-5)64(89)76-36-44(79)34-52(76)61(86)70-48(27-29-78)58(83)72-51(32-42-23-21-19-22-24-42)59(84)71-50(31-38(8)9)60(85)74-55(41(12)16-4)63(88)75-54(40(11)15-3)62(87)73-49(30-37(6)7)56(81)67-35-45(65(90)91)39(10)14-2/h17,19,21-24,37-41,43-45,47-52,54-55,77-79H,13-16,18,20,25-36,66H2,1-12H3,(H,67,81)(H,68,80)(H,69,82)(H,70,86)(H,71,84)(H,72,83)(H,73,87)(H,74,85)(H,75,88)(H,90,91)/b46-17+/t39-,40-,41-,43+,44+,45+,47-,48-,49-,50+,51+,52-,54+,55-/m0/s1
> <INCHI_KEY>
OMMIGKCKEIRSPW-FUMFDTNBSA-N
> <FORMULA>
C65H109N11O15
> <MOLECULAR_WEIGHT>
1284.649
> <EXACT_MASS>
1283.810461854
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
200
> <JCHEM_AVERAGE_POLARIZABILITY>
141.43822653530958
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S)-2-{[(2S)-2-[(2R,3S)-2-[(2S,3S)-2-[(2R)-2-[(2R)-2-[(2S)-2-{[(2S,4R)-1-[(2E)-2-[(2S)-2-[(3R)-3-aminooctanamido]-4-hydroxybutanamido]but-2-enoyl]-4-hydroxypyrrolidin-2-yl]formamido}-4-hydroxybutanamido]-3-phenylpropanamido]-4-methylpentanamido]-3-methylpentanamido]-3-methylpentanamido]-4-methylpentanamido]methyl}-3-methylpentanoic acid
> <ALOGPS_LOGP>
-0.03
> <JCHEM_LOGP>
-0.5576426145104983
> <ALOGPS_LOGS>
-4.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.629811471667358
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.154366127539113
> <JCHEM_PKA_STRONGEST_BASIC>
9.364649173071719
> <JCHEM_POLAR_SURFACE_AREA>
406.21999999999986
> <JCHEM_REFRACTIVITY>
342.0303
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.69e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-{[(2S)-2-[(2R,3S)-2-[(2S,3S)-2-[(2R)-2-[(2R)-2-[(2S)-2-{[(2S,4R)-1-[(2E)-2-[(2S)-2-[(3R)-3-aminooctanamido]-4-hydroxybutanamido]but-2-enoyl]-4-hydroxypyrrolidin-2-yl]formamido}-4-hydroxybutanamido]-3-phenylpropanamido]-4-methylpentanamido]-3-methylpentanamido]-3-methylpentanamido]-4-methylpentanamido]methyl}-3-methylpentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019453 ([des-(Leu10-Gly11)]acyclolaxaphycin A)
RDKit 3D
200201 0 0 0 0 0 0 0 0999 V2000
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91200 1 0
M END
PDB for NP0019453 ([des-(Leu10-Gly11)]acyclolaxaphycin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 0.886 0.965 -8.471 0.00 0.00 C+0 HETATM 2 C UNK 0 0.800 -0.191 -7.584 0.00 0.00 C+0 HETATM 3 C UNK 0 0.589 -0.208 -6.289 0.00 0.00 C+0 HETATM 4 N UNK 0 0.550 -1.594 -5.748 0.00 0.00 N+0 HETATM 5 C UNK 0 1.367 -2.058 -4.722 0.00 0.00 C+0 HETATM 6 O UNK 0 2.171 -1.279 -4.151 0.00 0.00 O+0 HETATM 7 C UNK 0 1.299 -3.504 -4.304 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.076 -4.053 -4.281 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.087 -5.510 -3.864 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.404 -5.973 -3.851 0.00 0.00 O+0 HETATM 11 N UNK 0 2.067 -3.727 -3.129 0.00 0.00 N+0 HETATM 12 C UNK 0 3.460 -3.815 -2.998 0.00 0.00 C+0 HETATM 13 O UNK 0 4.189 -3.682 -4.006 0.00 0.00 O+0 HETATM 14 C UNK 0 4.104 -4.061 -1.680 0.00 0.00 C+0 HETATM 15 C UNK 0 5.566 -3.665 -1.669 0.00 0.00 C+0 HETATM 16 N UNK 0 6.264 -4.432 -2.656 0.00 0.00 N+0 HETATM 17 C UNK 0 6.085 -3.994 -0.238 0.00 0.00 C+0 HETATM 18 C UNK 0 7.521 -3.597 -0.176 0.00 0.00 C+0 HETATM 19 C UNK 0 8.192 -3.914 1.096 0.00 0.00 C+0 HETATM 20 C UNK 0 7.627 -3.305 2.321 0.00 0.00 C+0 HETATM 21 C UNK 0 6.250 -3.752 2.719 0.00 0.00 C+0 HETATM 22 C UNK 0 0.643 0.908 -5.424 0.00 0.00 C+0 HETATM 23 O UNK 0 0.098 0.601 -4.244 0.00 0.00 O+0 HETATM 24 N UNK 0 1.096 2.208 -5.437 0.00 0.00 N+0 HETATM 25 C UNK 0 2.149 2.772 -6.339 0.00 0.00 C+0 HETATM 26 C UNK 0 1.509 3.978 -6.899 0.00 0.00 C+0 HETATM 27 O UNK 0 2.368 5.080 -6.694 0.00 0.00 O+0 HETATM 28 C UNK 0 0.299 4.266 -5.984 0.00 0.00 C+0 HETATM 29 C UNK 0 0.723 3.440 -4.772 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.136 3.496 -3.652 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.177 2.609 -2.779 0.00 0.00 O+0 HETATM 32 N UNK 0 -1.042 4.622 -3.450 0.00 0.00 N+0 HETATM 33 C UNK 0 -1.898 4.662 -2.296 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.253 6.022 -1.879 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.090 6.907 -1.495 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.550 8.171 -1.110 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.085 3.754 -2.482 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.576 3.659 -3.612 0.00 0.00 O+0 HETATM 39 N UNK 0 -3.587 3.038 -1.391 0.00 0.00 N+0 HETATM 40 C UNK 0 -4.726 2.071 -1.476 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.497 2.219 -0.230 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.697 1.412 -0.038 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.919 1.915 -0.487 0.00 0.00 C+0 HETATM 44 C UNK 0 -9.095 1.228 -0.309 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.097 0.009 0.324 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.902 -0.503 0.773 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.706 0.197 0.590 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.191 0.805 -1.879 0.00 0.00 C+0 HETATM 49 O UNK 0 -2.860 0.913 -2.151 0.00 0.00 O+0 HETATM 50 N UNK 0 -4.616 -0.485 -2.073 0.00 0.00 N+0 HETATM 51 C UNK 0 -3.617 -1.482 -2.547 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.033 -2.465 -3.502 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.098 -3.450 -3.274 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.475 -2.902 -2.985 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.773 -4.640 -2.417 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.899 -2.001 -1.319 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.542 -2.472 -0.381 0.00 0.00 O+0 HETATM 58 N UNK 0 -1.512 -1.901 -1.277 0.00 0.00 N+0 HETATM 59 C UNK 0 -0.545 -2.233 -0.288 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.073 -2.357 1.129 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.183 -3.531 1.549 0.00 0.00 O+0 HETATM 62 N UNK 0 -1.405 -1.264 1.879 0.00 0.00 N+0 HETATM 63 C UNK 0 -1.875 -1.152 3.287 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.202 -0.004 3.841 0.00 0.00 C+0 HETATM 65 O UNK 0 -0.323 0.495 2.920 0.00 0.00 O+0 HETATM 66 N UNK 0 -1.111 0.775 4.974 0.00 0.00 N+0 HETATM 67 C UNK 0 -0.132 1.880 5.024 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.588 3.223 5.346 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.563 3.891 4.418 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.867 5.316 4.959 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.887 3.226 4.273 0.00 0.00 C+0 HETATM 72 C UNK 0 0.996 1.452 5.915 0.00 0.00 C+0 HETATM 73 O UNK 0 0.721 0.910 6.992 0.00 0.00 O+0 HETATM 74 N UNK 0 2.364 1.645 5.550 0.00 0.00 N+0 HETATM 75 C UNK 0 3.410 1.215 6.428 0.00 0.00 C+0 HETATM 76 C UNK 0 3.462 1.887 7.761 0.00 0.00 C+0 HETATM 77 C UNK 0 4.604 1.237 8.505 0.00 0.00 C+0 HETATM 78 O UNK 0 4.461 0.800 9.665 0.00 0.00 O+0 HETATM 79 O UNK 0 5.827 1.128 7.878 0.00 0.00 O+0 HETATM 80 C UNK 0 3.813 3.353 7.706 0.00 0.00 C+0 HETATM 81 C UNK 0 5.148 3.626 7.086 0.00 0.00 C+0 HETATM 82 C UNK 0 2.737 4.213 7.086 0.00 0.00 C+0 HETATM 83 C UNK 0 3.214 5.669 7.098 0.00 0.00 C+0 HETATM 84 C UNK 0 -3.269 -1.497 3.462 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.502 -2.992 3.069 0.00 0.00 C+0 HETATM 86 C UNK 0 -4.013 -1.369 4.734 0.00 0.00 C+0 HETATM 87 C UNK 0 -4.238 -0.062 5.361 0.00 0.00 C+0 HETATM 88 C UNK 0 0.744 -1.522 -0.333 0.00 0.00 C+0 HETATM 89 C UNK 0 0.669 -0.028 -0.239 0.00 0.00 C+0 HETATM 90 C UNK 0 1.569 -2.013 0.864 0.00 0.00 C+0 HETATM 91 C UNK 0 2.918 -1.329 0.892 0.00 0.00 C+0 HETATM 92 H UNK 0 0.296 1.820 -8.172 0.00 0.00 H+0 HETATM 93 H UNK 0 0.373 0.684 -9.483 0.00 0.00 H+0 HETATM 94 H UNK 0 1.893 1.206 -8.742 0.00 0.00 H+0 HETATM 95 H UNK 0 0.932 -1.212 -8.040 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.147 -2.227 -6.187 0.00 0.00 H+0 HETATM 97 H UNK 0 1.865 -4.054 -5.160 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.555 -4.012 -5.286 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.684 -3.500 -3.549 0.00 0.00 H+0 HETATM 100 H UNK 0 0.384 -5.674 -2.883 0.00 0.00 H+0 HETATM 101 H UNK 0 0.467 -6.156 -4.586 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.586 -6.359 -2.954 0.00 0.00 H+0 HETATM 103 H UNK 0 1.504 -3.846 -2.232 0.00 0.00 H+0 HETATM 104 H UNK 0 4.068 -5.156 -1.428 0.00 0.00 H+0 HETATM 105 H UNK 0 3.612 -3.561 -0.834 0.00 0.00 H+0 HETATM 106 H UNK 0 5.716 -2.592 -1.826 0.00 0.00 H+0 HETATM 107 H UNK 0 6.857 -5.180 -2.247 0.00 0.00 H+0 HETATM 108 H UNK 0 6.810 -3.819 -3.299 0.00 0.00 H+0 HETATM 109 H UNK 0 5.881 -5.067 -0.100 0.00 0.00 H+0 HETATM 110 H UNK 0 5.441 -3.365 0.414 0.00 0.00 H+0 HETATM 111 H UNK 0 8.075 -4.060 -1.053 0.00 0.00 H+0 HETATM 112 H UNK 0 7.530 -2.477 -0.388 0.00 0.00 H+0 HETATM 113 H UNK 0 9.310 -3.690 1.038 0.00 0.00 H+0 HETATM 114 H UNK 0 8.141 -5.047 1.226 0.00 0.00 H+0 HETATM 115 H UNK 0 7.560 -2.173 2.218 0.00 0.00 H+0 HETATM 116 H UNK 0 8.353 -3.484 3.173 0.00 0.00 H+0 HETATM 117 H UNK 0 5.903 -4.679 2.248 0.00 0.00 H+0 HETATM 118 H UNK 0 6.282 -4.000 3.842 0.00 0.00 H+0 HETATM 119 H UNK 0 5.470 -2.986 2.655 0.00 0.00 H+0 HETATM 120 H UNK 0 2.920 3.146 -5.525 0.00 0.00 H+0 HETATM 121 H UNK 0 2.708 2.087 -6.900 0.00 0.00 H+0 HETATM 122 H UNK 0 1.220 3.947 -7.945 0.00 0.00 H+0 HETATM 123 H UNK 0 3.313 4.736 -6.628 0.00 0.00 H+0 HETATM 124 H UNK 0 0.229 5.338 -5.758 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.600 3.834 -6.463 0.00 0.00 H+0 HETATM 126 H UNK 0 1.723 3.908 -4.487 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.045 5.358 -4.144 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.317 4.151 -1.453 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.983 6.071 -1.044 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.773 6.581 -2.711 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.353 7.003 -2.322 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.570 6.448 -0.627 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.221 8.387 -0.208 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.183 3.131 -0.438 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.318 2.470 -2.360 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.836 2.142 0.698 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.776 3.333 -0.180 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.907 2.870 -0.980 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.036 1.631 -0.662 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.051 -0.528 0.459 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.930 -1.458 1.268 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.788 -0.259 0.970 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.566 -0.802 -1.901 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.814 -0.829 -3.025 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.339 -1.938 -4.492 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.139 -3.051 -3.881 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.254 -3.938 -4.321 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.258 -3.628 -3.403 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.638 -1.997 -3.577 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.728 -2.851 -1.922 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.950 -4.526 -1.353 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.440 -5.494 -2.756 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.731 -4.988 -2.573 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.071 -1.486 -2.168 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.292 -3.355 -0.500 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.356 -0.258 1.458 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.317 -2.086 3.770 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.645 0.677 5.852 0.00 0.00 H+0 HETATM 159 H UNK 0 0.347 1.870 3.979 0.00 0.00 H+0 HETATM 160 H UNK 0 0.279 3.953 5.416 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.030 3.275 6.396 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.148 4.057 3.408 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.063 6.014 4.145 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.772 5.273 5.606 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.025 5.675 5.571 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.281 2.904 5.256 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.619 3.992 3.897 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.888 2.429 3.507 0.00 0.00 H+0 HETATM 169 H UNK 0 2.585 2.079 4.646 0.00 0.00 H+0 HETATM 170 H UNK 0 3.275 0.114 6.637 0.00 0.00 H+0 HETATM 171 H UNK 0 4.412 1.282 5.949 0.00 0.00 H+0 HETATM 172 H UNK 0 2.539 1.768 8.337 0.00 0.00 H+0 HETATM 173 H UNK 0 6.057 0.335 7.277 0.00 0.00 H+0 HETATM 174 H UNK 0 3.866 3.678 8.787 0.00 0.00 H+0 HETATM 175 H UNK 0 5.259 3.127 6.104 0.00 0.00 H+0 HETATM 176 H UNK 0 5.964 3.416 7.787 0.00 0.00 H+0 HETATM 177 H UNK 0 5.189 4.740 6.899 0.00 0.00 H+0 HETATM 178 H UNK 0 2.568 3.963 6.025 0.00 0.00 H+0 HETATM 179 H UNK 0 1.827 4.167 7.712 0.00 0.00 H+0 HETATM 180 H UNK 0 3.881 5.897 7.932 0.00 0.00 H+0 HETATM 181 H UNK 0 3.684 5.881 6.103 0.00 0.00 H+0 HETATM 182 H UNK 0 2.295 6.324 7.139 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.898 -0.948 2.660 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.493 -3.294 3.561 0.00 0.00 H+0 HETATM 185 H UNK 0 -3.639 -3.086 2.021 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.719 -3.550 3.592 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.632 -2.139 5.485 0.00 0.00 H+0 HETATM 188 H UNK 0 -5.052 -1.803 4.517 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.765 -0.025 6.383 0.00 0.00 H+0 HETATM 190 H UNK 0 -5.349 0.118 5.598 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.961 0.754 4.711 0.00 0.00 H+0 HETATM 192 H UNK 0 1.360 -1.761 -1.233 0.00 0.00 H+0 HETATM 193 H UNK 0 1.078 0.349 0.706 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.319 0.402 -0.524 0.00 0.00 H+0 HETATM 195 H UNK 0 1.380 0.384 -1.019 0.00 0.00 H+0 HETATM 196 H UNK 0 1.012 -1.702 1.767 0.00 0.00 H+0 HETATM 197 H UNK 0 1.702 -3.119 0.792 0.00 0.00 H+0 HETATM 198 H UNK 0 2.861 -0.288 1.252 0.00 0.00 H+0 HETATM 199 H UNK 0 3.428 -1.343 -0.080 0.00 0.00 H+0 HETATM 200 H UNK 0 3.567 -1.848 1.657 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 95 CONECT 3 2 4 22 CONECT 4 3 5 96 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 11 97 CONECT 8 7 9 98 99 CONECT 9 8 10 100 101 CONECT 10 9 102 CONECT 11 7 12 103 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 104 105 CONECT 15 14 16 17 106 CONECT 16 15 107 108 CONECT 17 15 18 109 110 CONECT 18 17 19 111 112 CONECT 19 18 20 113 114 CONECT 20 19 21 115 116 CONECT 21 20 117 118 119 CONECT 22 3 23 24 CONECT 23 22 CONECT 24 22 25 29 CONECT 25 24 26 120 121 CONECT 26 25 27 28 122 CONECT 27 26 123 CONECT 28 26 29 124 125 CONECT 29 28 30 24 126 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 127 CONECT 33 32 34 37 128 CONECT 34 33 35 129 130 CONECT 35 34 36 131 132 CONECT 36 35 133 CONECT 37 33 38 39 CONECT 38 37 CONECT 39 37 40 134 CONECT 40 39 41 48 135 CONECT 41 40 42 136 137 CONECT 42 41 43 47 CONECT 43 42 44 138 CONECT 44 43 45 139 CONECT 45 44 46 140 CONECT 46 45 47 141 CONECT 47 46 42 142 CONECT 48 40 49 50 CONECT 49 48 CONECT 50 48 51 143 CONECT 51 50 52 56 144 CONECT 52 51 53 145 146 CONECT 53 52 54 55 147 CONECT 54 53 148 149 150 CONECT 55 53 151 152 153 CONECT 56 51 57 58 CONECT 57 56 CONECT 58 56 59 154 CONECT 59 58 60 88 155 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 156 CONECT 63 62 64 84 157 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 158 CONECT 67 66 68 72 159 CONECT 68 67 69 160 161 CONECT 69 68 70 71 162 CONECT 70 69 163 164 165 CONECT 71 69 166 167 168 CONECT 72 67 73 74 CONECT 73 72 CONECT 74 72 75 169 CONECT 75 74 76 170 171 CONECT 76 75 77 80 172 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 173 CONECT 80 76 81 82 174 CONECT 81 80 175 176 177 CONECT 82 80 83 178 179 CONECT 83 82 180 181 182 CONECT 84 63 85 86 183 CONECT 85 84 184 185 186 CONECT 86 84 87 187 188 CONECT 87 86 189 190 191 CONECT 88 59 89 90 192 CONECT 89 88 193 194 195 CONECT 90 88 91 196 197 CONECT 91 90 198 199 200 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 2 CONECT 96 4 CONECT 97 7 CONECT 98 8 CONECT 99 8 CONECT 100 9 CONECT 101 9 CONECT 102 10 CONECT 103 11 CONECT 104 14 CONECT 105 14 CONECT 106 15 CONECT 107 16 CONECT 108 16 CONECT 109 17 CONECT 110 17 CONECT 111 18 CONECT 112 18 CONECT 113 19 CONECT 114 19 CONECT 115 20 CONECT 116 20 CONECT 117 21 CONECT 118 21 CONECT 119 21 CONECT 120 25 CONECT 121 25 CONECT 122 26 CONECT 123 27 CONECT 124 28 CONECT 125 28 CONECT 126 29 CONECT 127 32 CONECT 128 33 CONECT 129 34 CONECT 130 34 CONECT 131 35 CONECT 132 35 CONECT 133 36 CONECT 134 39 CONECT 135 40 CONECT 136 41 CONECT 137 41 CONECT 138 43 CONECT 139 44 CONECT 140 45 CONECT 141 46 CONECT 142 47 CONECT 143 50 CONECT 144 51 CONECT 145 52 CONECT 146 52 CONECT 147 53 CONECT 148 54 CONECT 149 54 CONECT 150 54 CONECT 151 55 CONECT 152 55 CONECT 153 55 CONECT 154 58 CONECT 155 59 CONECT 156 62 CONECT 157 63 CONECT 158 66 CONECT 159 67 CONECT 160 68 CONECT 161 68 CONECT 162 69 CONECT 163 70 CONECT 164 70 CONECT 165 70 CONECT 166 71 CONECT 167 71 CONECT 168 71 CONECT 169 74 CONECT 170 75 CONECT 171 75 CONECT 172 76 CONECT 173 79 CONECT 174 80 CONECT 175 81 CONECT 176 81 CONECT 177 81 CONECT 178 82 CONECT 179 82 CONECT 180 83 CONECT 181 83 CONECT 182 83 CONECT 183 84 CONECT 184 85 CONECT 185 85 CONECT 186 85 CONECT 187 86 CONECT 188 86 CONECT 189 87 CONECT 190 87 CONECT 191 87 CONECT 192 88 CONECT 193 89 CONECT 194 89 CONECT 195 89 CONECT 196 90 CONECT 197 90 CONECT 198 91 CONECT 199 91 CONECT 200 91 MASTER 0 0 0 0 0 0 0 0 200 0 402 0 END SMILES for NP0019453 ([des-(Leu10-Gly11)]acyclolaxaphycin A)[H]OC(=O)[C@]([H])(C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(\N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])O[H])=C(\[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0019453 ([des-(Leu10-Gly11)]acyclolaxaphycin A)InChI=1S/C65H109N11O15/c1-13-18-20-25-43(66)33-53(80)68-47(26-28-77)57(82)69-46(17-5)64(89)76-36-44(79)34-52(76)61(86)70-48(27-29-78)58(83)72-51(32-42-23-21-19-22-24-42)59(84)71-50(31-38(8)9)60(85)74-55(41(12)16-4)63(88)75-54(40(11)15-3)62(87)73-49(30-37(6)7)56(81)67-35-45(65(90)91)39(10)14-2/h17,19,21-24,37-41,43-45,47-52,54-55,77-79H,13-16,18,20,25-36,66H2,1-12H3,(H,67,81)(H,68,80)(H,69,82)(H,70,86)(H,71,84)(H,72,83)(H,73,87)(H,74,85)(H,75,88)(H,90,91)/b46-17+/t39-,40-,41-,43+,44+,45+,47-,48-,49-,50+,51+,52-,54+,55-/m0/s1 3D Structure for NP0019453 ([des-(Leu10-Gly11)]acyclolaxaphycin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C65H109N11O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1284.6490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1283.81046 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S)-2-{[(2S)-2-[(2R,3S)-2-[(2S,3S)-2-[(2R)-2-[(2R)-2-[(2S)-2-{[(2S,4R)-1-[(2E)-2-[(2S)-2-[(3R)-3-aminooctanamido]-4-hydroxybutanamido]but-2-enoyl]-4-hydroxypyrrolidin-2-yl]formamido}-4-hydroxybutanamido]-3-phenylpropanamido]-4-methylpentanamido]-3-methylpentanamido]-3-methylpentanamido]-4-methylpentanamido]methyl}-3-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S)-2-{[(2S)-2-[(2R,3S)-2-[(2S,3S)-2-[(2R)-2-[(2R)-2-[(2S)-2-{[(2S,4R)-1-[(2E)-2-[(2S)-2-[(3R)-3-aminooctanamido]-4-hydroxybutanamido]but-2-enoyl]-4-hydroxypyrrolidin-2-yl]formamido}-4-hydroxybutanamido]-3-phenylpropanamido]-4-methylpentanamido]-3-methylpentanamido]-3-methylpentanamido]-4-methylpentanamido]methyl}-3-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC[C@@H](N)CC(=O)N[C@@H](CCO)C(=O)N\C(=C\C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCO)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NC[C@H]([C@@H](C)CC)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H109N11O15/c1-13-18-20-25-43(66)33-53(80)68-47(26-28-77)57(82)69-46(17-5)64(89)76-36-44(79)34-52(76)61(86)70-48(27-29-78)58(83)72-51(32-42-23-21-19-22-24-42)59(84)71-50(31-38(8)9)60(85)74-55(41(12)16-4)63(88)75-54(40(11)15-3)62(87)73-49(30-37(6)7)56(81)67-35-45(65(90)91)39(10)14-2/h17,19,21-24,37-41,43-45,47-52,54-55,77-79H,13-16,18,20,25-36,66H2,1-12H3,(H,67,81)(H,68,80)(H,69,82)(H,70,86)(H,71,84)(H,72,83)(H,73,87)(H,74,85)(H,75,88)(H,90,91)/b46-17+/t39-,40-,41-,43+,44+,45+,47-,48-,49-,50+,51+,52-,54+,55-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OMMIGKCKEIRSPW-FUMFDTNBSA-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 hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA025834 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146682310 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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