Showing NP-Card for Katanosin A (NP0021122)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:25:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021122 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Katanosin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Katanosin A is found in Cytophaga. Katanosin A was first documented in 1988 (PMID: 3403364). Based on a literature review very few articles have been published on (2S)-2-{[(2R)-2-amino-1-hydroxy-4-methylpentylidene]amino}-N-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-18-(3-carbamimidamidopropyl)-5,8,11,14,17,20,23,26-octahydroxy-6-[(S)-hydroxy(C-hydroxycarbonimidoyl)methyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-21-(2-methylpropyl)-2-oxo-28-phenyl-15-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-27-yl]-4-methylpentanimidic acid (PMID: 3403365). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021122 (Katanosin A)
Mrv1652307042107573D
184185 0 0 0 0 999 V2000
-0.9963 -5.5888 -4.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5401 -5.6287 -2.8005 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7965 -6.4821 -2.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7844 -4.2196 -2.4099 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2445 -3.9471 -1.0142 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3153 -4.4156 -0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3006 -3.7321 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3716 -3.7256 1.9544 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8611 -3.0058 0.0250 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6430 -3.9948 -0.7795 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1575 -5.0268 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6160 -3.4891 -1.7598 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0228 -2.5849 -2.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0823 -4.7457 -2.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6957 -2.4920 1.0751 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8798 -1.2241 1.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2330 -0.9881 2.7561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6651 -0.0684 1.2022 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9613 -0.2882 0.6622 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 -0.4943 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4634 -1.2401 -0.8209 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4289 0.1888 0.7529 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7290 1.4805 0.1456 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0077 1.6330 -1.2863 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2008 0.9201 -1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7791 1.4110 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4986 -0.7705 0.7536 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9553 -1.5524 1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3886 -1.4830 2.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0447 -2.5327 1.7272 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2131 -3.2384 2.9920 N 0 0 1 0 0 0 0 0 0 0 0 0
10.3295 -1.8442 1.4153 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5341 -2.7317 1.3653 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7858 -1.8993 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4529 -3.8662 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9290 0.9987 0.3990 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8031 1.5026 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5057 1.3586 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5657 1.8319 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3449 2.4392 2.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0308 2.5707 3.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0307 2.1046 2.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9328 2.0044 0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8764 3.3223 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6866 3.8924 1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 4.2096 -0.1765 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2161 4.4053 -1.6674 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4497 5.0499 -1.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 5.5254 0.4203 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8881 6.4979 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5960 6.2148 0.4369 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.8102 6.6363 -1.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 8.4795 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4802 9.0553 0.7433 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4840 9.2129 -1.2936 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8853 6.0113 2.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 5.5591 3.7559 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2834 5.7761 2.7455 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8792 5.6195 1.4240 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3450 4.4873 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5569 3.9797 -0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4816 4.4093 2.0560 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.3388 -2.8154 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4752 -5.4611 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2742 -3.2870 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8791 0.5404 2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3512 -1.0219 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1346 0.3243 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9344 2.2391 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6363 1.9001 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2628 2.7323 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5832 1.4979 -2.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.4631 -2.9305 3.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2638 -4.2727 2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.6865 -3.1376 2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5319 -1.9663 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4614 -0.8381 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6101 1.7502 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2109 3.4414 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2525 3.9164 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0003 4.2726 3.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.2523 -4.2665 3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4168 -4.3150 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0021122 (Katanosin A)
RDKit 3D
184185 0 0 0 0 0 0 0 0999 V2000
-0.9963 -5.5888 -4.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5401 -5.6287 -2.8005 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7965 -6.4821 -2.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7844 -4.2196 -2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2445 -3.9471 -1.0142 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3153 -4.4156 -0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3006 -3.7321 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3716 -3.7256 1.9544 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8611 -3.0058 0.0250 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6430 -3.9948 -0.7795 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1575 -5.0268 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6160 -3.4891 -1.7598 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0228 -2.5849 -2.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
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87184 1 0
M END
3D SDF for NP0021122 (Katanosin A)
Mrv1652307042107573D
184185 0 0 0 0 999 V2000
-0.9963 -5.5888 -4.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6430 -3.9948 -0.7795 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.1930 -5.3870 -2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7789 -5.2444 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5020 -4.4389 -3.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2742 -3.2870 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8791 0.5404 2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3512 -1.0219 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1346 0.3243 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9344 2.2391 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6363 1.9001 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2628 2.7323 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5832 1.4979 -2.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0651 0.8589 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9124 -0.0501 -2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6332 2.2839 -2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9060 1.3408 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9289 0.5387 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9932 -0.9011 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8471 -3.3315 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4631 -2.9305 3.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2638 -4.2727 2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4673 -0.9690 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2229 -1.4280 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6865 -3.1376 2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5319 -1.9663 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4614 -0.8381 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2021 -2.1421 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8012 -3.6251 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1599 -4.6675 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4657 -4.3348 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6544 0.6318 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7075 0.8988 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0904 3.0438 4.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 2.2224 2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8664 3.7757 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4433 5.0791 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2109 3.4414 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5705 5.7410 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 5.7613 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7585 5.1197 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3550 6.8188 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4922 7.4842 2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2525 3.9164 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0003 4.2726 3.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
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10102 1 6 0 0 0
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14108 1 0 0 0 0
14109 1 0 0 0 0
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85180 1 0 0 0 0
85181 1 0 0 0 0
86182 1 0 0 0 0
86183 1 0 0 0 0
87184 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021122
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)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@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC1=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(O[H])C([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])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H95N15O17/c1-25(2)20-32(58)47(79)65-35(22-27(5)6)50(82)72-42-45(31-16-13-12-14-17-31)89-56(88)36(24-73)67-54(86)41(44(77)46(59)78)68-37(75)23-63-51(83)39(30(11)74)70-52(84)38(28(7)8)69-48(80)33(18-15-19-62-57(60)61)64-49(81)34(21-26(3)4)66-53(85)40(71-55(42)87)43(76)29(9)10/h12-14,16-17,25-30,32-36,38-45,73-74,76-77H,15,18-24,58H2,1-11H3,(H2,59,78)(H,63,83)(H,64,81)(H,65,79)(H,66,85)(H,67,86)(H,68,75)(H,69,80)(H,70,84)(H,71,87)(H,72,82)(H4,60,61,62)/t30-,32+,33+,34-,35-,36-,38-,39-,40-,41-,42-,43+,44-,45+/m0/s1
> <INCHI_KEY>
SHQGVBSYOMBSEU-UXUSTRKRSA-N
> <FORMULA>
C57H95N15O17
> <MOLECULAR_WEIGHT>
1262.475
> <EXACT_MASS>
1261.703036659
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
184
> <JCHEM_AVERAGE_POLARIZABILITY>
131.68363474822928
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-amino-4-methylpentanamido]-N-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(S)-carbamoyl(hydroxy)methyl]-18-{3-[(diaminomethylidene)amino]propyl}-24-[(1R)-1-hydroxy-2-methylpropyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-15-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl]-4-methylpentanamide
> <ALOGPS_LOGP>
-0.34
> <JCHEM_LOGP>
-5.456347492631804
> <ALOGPS_LOGS>
-4.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
11.443471486254827
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.587794805765238
> <JCHEM_PKA_STRONGEST_BASIC>
11.099140219751163
> <JCHEM_POLAR_SURFACE_AREA>
531.7299999999999
> <JCHEM_REFRACTIVITY>
316.1212000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.24e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-amino-4-methylpentanamido]-N-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(S)-carbamoyl(hydroxy)methyl]-18-{3-[(diaminomethylidene)amino]propyl}-24-[(1R)-1-hydroxy-2-methylpropyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-15-isopropyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl]-4-methylpentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021122 (Katanosin A)
RDKit 3D
184185 0 0 0 0 0 0 0 0999 V2000
-0.9963 -5.5888 -4.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5401 -5.6287 -2.8005 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7965 -6.4821 -2.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7844 -4.2196 -2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2445 -3.9471 -1.0142 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3153 -4.4156 -0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3006 -3.7321 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3716 -3.7256 1.9544 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8611 -3.0058 0.0250 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6430 -3.9948 -0.7795 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1575 -5.0268 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6160 -3.4891 -1.7598 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0228 -2.5849 -2.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0823 -4.7457 -2.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6957 -2.4920 1.0751 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8798 -1.2241 1.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2330 -0.9881 2.7561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6651 -0.0684 1.2022 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9613 -0.2882 0.6622 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 -0.4943 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4634 -1.2401 -0.8209 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4289 0.1888 0.7529 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7290 1.4805 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0077 1.6330 -1.2863 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2008 0.9201 -1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7791 1.4110 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4986 -0.7705 0.7536 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9553 -1.5524 1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3886 -1.4830 2.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0447 -2.5327 1.7272 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2131 -3.2384 2.9920 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3295 -1.8442 1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5341 -2.7317 1.3653 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7858 -1.8993 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4529 -3.8662 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9290 0.9987 0.3990 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8031 1.5026 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5057 1.3586 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5657 1.8319 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3449 2.4392 2.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0308 2.5707 3.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0307 2.1046 2.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9328 2.0044 0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8764 3.3223 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6866 3.8924 1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 4.2096 -0.1765 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2161 4.4053 -1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4497 5.0499 -1.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 5.5254 0.4203 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8881 6.4979 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 7.6845 0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021122 (Katanosin 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 -0.996 -5.589 -4.260 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.540 -5.629 -2.801 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.797 -6.482 -2.927 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.784 -4.220 -2.410 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.244 -3.947 -1.014 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.315 -4.416 -0.005 0.00 0.00 N+0 HETATM 7 C UNK 0 -0.301 -3.732 0.665 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.372 -3.726 1.954 0.00 0.00 O+0 HETATM 9 C UNK 0 0.861 -3.006 0.025 0.00 0.00 C+0 HETATM 10 C UNK 0 1.643 -3.995 -0.780 0.00 0.00 C+0 HETATM 11 O UNK 0 2.158 -5.027 0.029 0.00 0.00 O+0 HETATM 12 C UNK 0 2.616 -3.489 -1.760 0.00 0.00 C+0 HETATM 13 C UNK 0 2.023 -2.585 -2.826 0.00 0.00 C+0 HETATM 14 C UNK 0 3.082 -4.746 -2.566 0.00 0.00 C+0 HETATM 15 N UNK 0 1.696 -2.492 1.075 0.00 0.00 N+0 HETATM 16 C UNK 0 1.880 -1.224 1.624 0.00 0.00 C+0 HETATM 17 O UNK 0 1.233 -0.988 2.756 0.00 0.00 O+0 HETATM 18 C UNK 0 2.665 -0.068 1.202 0.00 0.00 C+0 HETATM 19 N UNK 0 3.961 -0.288 0.662 0.00 0.00 N+0 HETATM 20 C UNK 0 5.173 -0.494 0.157 0.00 0.00 C+0 HETATM 21 O UNK 0 5.463 -1.240 -0.821 0.00 0.00 O+0 HETATM 22 C UNK 0 6.429 0.189 0.753 0.00 0.00 C+0 HETATM 23 C UNK 0 6.729 1.480 0.146 0.00 0.00 C+0 HETATM 24 C UNK 0 7.008 1.633 -1.286 0.00 0.00 C+0 HETATM 25 C UNK 0 8.201 0.920 -1.863 0.00 0.00 C+0 HETATM 26 C UNK 0 5.779 1.411 -2.162 0.00 0.00 C+0 HETATM 27 N UNK 0 7.499 -0.771 0.754 0.00 0.00 N+0 HETATM 28 C UNK 0 7.955 -1.552 1.752 0.00 0.00 C+0 HETATM 29 O UNK 0 7.389 -1.483 2.944 0.00 0.00 O+0 HETATM 30 C UNK 0 9.045 -2.533 1.727 0.00 0.00 C+0 HETATM 31 N UNK 0 9.213 -3.238 2.992 0.00 0.00 N+0 HETATM 32 C UNK 0 10.329 -1.844 1.415 0.00 0.00 C+0 HETATM 33 C UNK 0 11.534 -2.732 1.365 0.00 0.00 C+0 HETATM 34 C UNK 0 12.786 -1.899 1.055 0.00 0.00 C+0 HETATM 35 C UNK 0 11.453 -3.866 0.402 0.00 0.00 C+0 HETATM 36 C UNK 0 1.929 0.999 0.399 0.00 0.00 C+0 HETATM 37 C UNK 0 0.803 1.503 1.213 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.506 1.359 0.719 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.566 1.832 1.482 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.345 2.439 2.698 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.031 2.571 3.165 0.00 0.00 C+0 HETATM 42 C UNK 0 1.031 2.105 2.429 0.00 0.00 C+0 HETATM 43 O UNK 0 2.933 2.004 0.213 0.00 0.00 O+0 HETATM 44 C UNK 0 2.876 3.322 0.466 0.00 0.00 C+0 HETATM 45 O UNK 0 3.687 3.892 1.308 0.00 0.00 O+0 HETATM 46 C UNK 0 1.902 4.210 -0.177 0.00 0.00 C+0 HETATM 47 C UNK 0 2.216 4.405 -1.667 0.00 0.00 C+0 HETATM 48 O UNK 0 3.450 5.050 -1.744 0.00 0.00 O+0 HETATM 49 N UNK 0 1.881 5.525 0.420 0.00 0.00 N+0 HETATM 50 C UNK 0 0.888 6.498 0.278 0.00 0.00 C+0 HETATM 51 O UNK 0 1.192 7.684 0.006 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.596 6.215 0.437 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.270 7.027 -0.617 0.00 0.00 C+0 HETATM 54 O UNK 0 -0.810 6.636 -1.901 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.994 8.479 -0.543 0.00 0.00 C+0 HETATM 56 N UNK 0 -1.480 9.055 0.743 0.00 0.00 N+0 HETATM 57 O UNK 0 -0.484 9.213 -1.294 0.00 0.00 O+0 HETATM 58 N UNK 0 -1.003 6.578 1.762 0.00 0.00 N+0 HETATM 59 C UNK 0 -1.885 6.011 2.661 0.00 0.00 C+0 HETATM 60 O UNK 0 -1.196 5.559 3.756 0.00 0.00 O+0 HETATM 61 C UNK 0 -3.283 5.776 2.745 0.00 0.00 C+0 HETATM 62 N UNK 0 -3.879 5.620 1.424 0.00 0.00 N+0 HETATM 63 C UNK 0 -4.345 4.487 0.788 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.557 3.980 -0.119 0.00 0.00 O+0 HETATM 65 C UNK 0 -5.615 3.746 0.970 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.482 4.409 2.056 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.843 3.773 2.091 0.00 0.00 C+0 HETATM 68 O UNK 0 -6.608 5.768 1.803 0.00 0.00 O+0 HETATM 69 N UNK 0 -5.475 2.344 1.271 0.00 0.00 N+0 HETATM 70 C UNK 0 -5.928 1.231 0.544 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.834 0.522 1.142 0.00 0.00 O+0 HETATM 72 C UNK 0 -5.512 0.782 -0.794 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.843 1.837 -1.862 0.00 0.00 C+0 HETATM 74 C UNK 0 -7.342 2.073 -1.873 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.501 1.158 -3.184 0.00 0.00 C+0 HETATM 76 N UNK 0 -6.260 -0.382 -1.229 0.00 0.00 N+0 HETATM 77 C UNK 0 -5.815 -1.672 -1.493 0.00 0.00 C+0 HETATM 78 O UNK 0 -5.999 -2.103 -2.704 0.00 0.00 O+0 HETATM 79 C UNK 0 -5.161 -2.602 -0.542 0.00 0.00 C+0 HETATM 80 C UNK 0 -5.953 -2.757 0.731 0.00 0.00 C+0 HETATM 81 C UNK 0 -7.362 -3.179 0.583 0.00 0.00 C+0 HETATM 82 C UNK 0 -7.736 -4.500 0.092 0.00 0.00 C+0 HETATM 83 N UNK 0 -7.352 -5.606 1.035 0.00 0.00 N+0 HETATM 84 C UNK 0 -8.148 -5.752 2.044 0.00 0.00 C+0 HETATM 85 N UNK 0 -8.035 -6.698 3.063 0.00 0.00 N+0 HETATM 86 N UNK 0 -9.301 -4.861 2.217 0.00 0.00 N+0 HETATM 87 N UNK 0 -4.806 -3.853 -1.116 0.00 0.00 N+0 HETATM 88 C UNK 0 -3.583 -4.545 -0.779 0.00 0.00 C+0 HETATM 89 O UNK 0 -3.648 -5.684 -0.279 0.00 0.00 O+0 HETATM 90 H UNK 0 0.058 -5.239 -4.223 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.668 -4.959 -4.832 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.984 -6.642 -4.592 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.757 -6.138 -2.224 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.800 -7.324 -2.194 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.816 -7.032 -3.931 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.723 -5.894 -2.947 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.882 -3.614 -2.584 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.615 -3.855 -3.103 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.339 -2.815 -0.950 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.475 -5.461 0.244 0.00 0.00 H+0 HETATM 101 H UNK 0 0.442 -2.223 -0.630 0.00 0.00 H+0 HETATM 102 H UNK 0 0.854 -4.559 -1.393 0.00 0.00 H+0 HETATM 103 H UNK 0 3.157 -4.893 0.113 0.00 0.00 H+0 HETATM 104 H UNK 0 3.472 -3.039 -1.278 0.00 0.00 H+0 HETATM 105 H UNK 0 1.977 -3.030 -3.823 0.00 0.00 H+0 HETATM 106 H UNK 0 1.016 -2.237 -2.552 0.00 0.00 H+0 HETATM 107 H UNK 0 2.642 -1.642 -2.934 0.00 0.00 H+0 HETATM 108 H UNK 0 2.193 -5.387 -2.669 0.00 0.00 H+0 HETATM 109 H UNK 0 3.779 -5.244 -1.867 0.00 0.00 H+0 HETATM 110 H UNK 0 3.502 -4.439 -3.524 0.00 0.00 H+0 HETATM 111 H UNK 0 2.274 -3.287 1.544 0.00 0.00 H+0 HETATM 112 H UNK 0 2.879 0.540 2.185 0.00 0.00 H+0 HETATM 113 H UNK 0 3.351 -1.022 -0.314 0.00 0.00 H+0 HETATM 114 H UNK 0 6.135 0.324 1.815 0.00 0.00 H+0 HETATM 115 H UNK 0 5.934 2.239 0.404 0.00 0.00 H+0 HETATM 116 H UNK 0 7.636 1.900 0.699 0.00 0.00 H+0 HETATM 117 H UNK 0 7.263 2.732 -1.429 0.00 0.00 H+0 HETATM 118 H UNK 0 8.583 1.498 -2.769 0.00 0.00 H+0 HETATM 119 H UNK 0 9.065 0.859 -1.217 0.00 0.00 H+0 HETATM 120 H UNK 0 7.912 -0.050 -2.305 0.00 0.00 H+0 HETATM 121 H UNK 0 5.633 2.284 -2.825 0.00 0.00 H+0 HETATM 122 H UNK 0 4.906 1.341 -1.520 0.00 0.00 H+0 HETATM 123 H UNK 0 5.929 0.539 -2.833 0.00 0.00 H+0 HETATM 124 H UNK 0 7.993 -0.901 -0.195 0.00 0.00 H+0 HETATM 125 H UNK 0 8.847 -3.332 0.962 0.00 0.00 H+0 HETATM 126 H UNK 0 8.463 -2.930 3.623 0.00 0.00 H+0 HETATM 127 H UNK 0 9.264 -4.273 2.871 0.00 0.00 H+0 HETATM 128 H UNK 0 10.467 -0.969 2.065 0.00 0.00 H+0 HETATM 129 H UNK 0 10.223 -1.428 0.366 0.00 0.00 H+0 HETATM 130 H UNK 0 11.687 -3.138 2.384 0.00 0.00 H+0 HETATM 131 H UNK 0 13.532 -1.966 1.863 0.00 0.00 H+0 HETATM 132 H UNK 0 12.461 -0.838 1.018 0.00 0.00 H+0 HETATM 133 H UNK 0 13.202 -2.142 0.055 0.00 0.00 H+0 HETATM 134 H UNK 0 11.801 -3.625 -0.623 0.00 0.00 H+0 HETATM 135 H UNK 0 12.160 -4.668 0.767 0.00 0.00 H+0 HETATM 136 H UNK 0 10.466 -4.335 0.425 0.00 0.00 H+0 HETATM 137 H UNK 0 1.654 0.632 -0.595 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.708 0.899 -0.223 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.610 1.750 1.138 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.141 2.826 3.335 0.00 0.00 H+0 HETATM 141 H UNK 0 0.090 3.044 4.128 0.00 0.00 H+0 HETATM 142 H UNK 0 2.019 2.222 2.809 0.00 0.00 H+0 HETATM 143 H UNK 0 0.866 3.776 -0.170 0.00 0.00 H+0 HETATM 144 H UNK 0 1.443 5.079 -2.069 0.00 0.00 H+0 HETATM 145 H UNK 0 2.211 3.441 -2.185 0.00 0.00 H+0 HETATM 146 H UNK 0 3.571 5.741 -1.075 0.00 0.00 H+0 HETATM 147 H UNK 0 2.728 5.761 1.026 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.759 5.120 0.277 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.355 6.819 -0.618 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.852 7.403 -2.497 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.366 8.751 1.149 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.900 9.767 1.216 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.492 7.484 2.114 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.832 6.632 3.233 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.505 4.886 3.402 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.948 6.544 0.872 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.253 3.916 0.035 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.000 4.273 3.034 0.00 0.00 H+0 HETATM 159 H UNK 0 -8.066 3.375 3.078 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.926 3.031 1.265 0.00 0.00 H+0 HETATM 161 H UNK 0 -8.592 4.556 1.863 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.368 6.144 2.342 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.960 2.169 2.202 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.411 0.639 -0.893 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.250 2.728 -1.808 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.553 3.143 -1.940 0.00 0.00 H+0 HETATM 167 H UNK 0 -7.722 1.768 -0.854 0.00 0.00 H+0 HETATM 168 H UNK 0 -7.881 1.471 -2.613 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.418 1.903 -4.003 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.367 0.523 -3.447 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.634 0.486 -3.078 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.310 -0.154 -1.365 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.194 -2.067 -0.168 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.434 -3.651 1.264 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.891 -1.905 1.414 0.00 0.00 H+0 HETATM 176 H UNK 0 -7.916 -3.044 1.590 0.00 0.00 H+0 HETATM 177 H UNK 0 -7.952 -2.424 -0.047 0.00 0.00 H+0 HETATM 178 H UNK 0 -7.403 -4.796 -0.913 0.00 0.00 H+0 HETATM 179 H UNK 0 -8.868 -4.603 0.038 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.106 -7.129 3.289 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.845 -7.045 3.653 0.00 0.00 H+0 HETATM 182 H UNK 0 -9.252 -4.266 3.096 0.00 0.00 H+0 HETATM 183 H UNK 0 -10.096 -4.806 1.581 0.00 0.00 H+0 HETATM 184 H UNK 0 -5.417 -4.315 -1.815 0.00 0.00 H+0 CONECT 1 2 90 91 92 CONECT 2 1 3 4 93 CONECT 3 2 94 95 96 CONECT 4 2 5 97 98 CONECT 5 4 6 88 99 CONECT 6 5 7 100 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 15 101 CONECT 10 9 11 12 102 CONECT 11 10 103 CONECT 12 10 13 14 104 CONECT 13 12 105 106 107 CONECT 14 12 108 109 110 CONECT 15 9 16 111 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 36 112 CONECT 19 18 20 113 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 27 114 CONECT 23 22 24 115 116 CONECT 24 23 25 26 117 CONECT 25 24 118 119 120 CONECT 26 24 121 122 123 CONECT 27 22 28 124 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 32 125 CONECT 31 30 126 127 CONECT 32 30 33 128 129 CONECT 33 32 34 35 130 CONECT 34 33 131 132 133 CONECT 35 33 134 135 136 CONECT 36 18 37 43 137 CONECT 37 36 38 42 CONECT 38 37 39 138 CONECT 39 38 40 139 CONECT 40 39 41 140 CONECT 41 40 42 141 CONECT 42 41 37 142 CONECT 43 36 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 49 143 CONECT 47 46 48 144 145 CONECT 48 47 146 CONECT 49 46 50 147 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 58 148 CONECT 53 52 54 55 149 CONECT 54 53 150 CONECT 55 53 56 57 CONECT 56 55 151 152 CONECT 57 55 CONECT 58 52 59 153 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 154 155 CONECT 62 61 63 156 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 69 157 CONECT 66 65 67 68 158 CONECT 67 66 159 160 161 CONECT 68 66 162 CONECT 69 65 70 163 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 76 164 CONECT 73 72 74 75 165 CONECT 74 73 166 167 168 CONECT 75 73 169 170 171 CONECT 76 72 77 172 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 87 173 CONECT 80 79 81 174 175 CONECT 81 80 82 176 177 CONECT 82 81 83 178 179 CONECT 83 82 84 CONECT 84 83 85 86 CONECT 85 84 180 181 CONECT 86 84 182 183 CONECT 87 79 88 184 CONECT 88 87 89 5 CONECT 89 88 CONECT 90 1 CONECT 91 1 CONECT 92 1 CONECT 93 2 CONECT 94 3 CONECT 95 3 CONECT 96 3 CONECT 97 4 CONECT 98 4 CONECT 99 5 CONECT 100 6 CONECT 101 9 CONECT 102 10 CONECT 103 11 CONECT 104 12 CONECT 105 13 CONECT 106 13 CONECT 107 13 CONECT 108 14 CONECT 109 14 CONECT 110 14 CONECT 111 15 CONECT 112 18 CONECT 113 19 CONECT 114 22 CONECT 115 23 CONECT 116 23 CONECT 117 24 CONECT 118 25 CONECT 119 25 CONECT 120 25 CONECT 121 26 CONECT 122 26 CONECT 123 26 CONECT 124 27 CONECT 125 30 CONECT 126 31 CONECT 127 31 CONECT 128 32 CONECT 129 32 CONECT 130 33 CONECT 131 34 CONECT 132 34 CONECT 133 34 CONECT 134 35 CONECT 135 35 CONECT 136 35 CONECT 137 36 CONECT 138 38 CONECT 139 39 CONECT 140 40 CONECT 141 41 CONECT 142 42 CONECT 143 46 CONECT 144 47 CONECT 145 47 CONECT 146 48 CONECT 147 49 CONECT 148 52 CONECT 149 53 CONECT 150 54 CONECT 151 56 CONECT 152 56 CONECT 153 58 CONECT 154 61 CONECT 155 61 CONECT 156 62 CONECT 157 65 CONECT 158 66 CONECT 159 67 CONECT 160 67 CONECT 161 67 CONECT 162 68 CONECT 163 69 CONECT 164 72 CONECT 165 73 CONECT 166 74 CONECT 167 74 CONECT 168 74 CONECT 169 75 CONECT 170 75 CONECT 171 75 CONECT 172 76 CONECT 173 79 CONECT 174 80 CONECT 175 80 CONECT 176 81 CONECT 177 81 CONECT 178 82 CONECT 179 82 CONECT 180 85 CONECT 181 85 CONECT 182 86 CONECT 183 86 CONECT 184 87 MASTER 0 0 0 0 0 0 0 0 184 0 370 0 END SMILES for NP0021122 (Katanosin A)[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)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@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC1=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(O[H])C([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])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C(=O)N([H])[H] INCHI for NP0021122 (Katanosin A)InChI=1S/C57H95N15O17/c1-25(2)20-32(58)47(79)65-35(22-27(5)6)50(82)72-42-45(31-16-13-12-14-17-31)89-56(88)36(24-73)67-54(86)41(44(77)46(59)78)68-37(75)23-63-51(83)39(30(11)74)70-52(84)38(28(7)8)69-48(80)33(18-15-19-62-57(60)61)64-49(81)34(21-26(3)4)66-53(85)40(71-55(42)87)43(76)29(9)10/h12-14,16-17,25-30,32-36,38-45,73-74,76-77H,15,18-24,58H2,1-11H3,(H2,59,78)(H,63,83)(H,64,81)(H,65,79)(H,66,85)(H,67,86)(H,68,75)(H,69,80)(H,70,84)(H,71,87)(H,72,82)(H4,60,61,62)/t30-,32+,33+,34-,35-,36-,38-,39-,40-,41-,42-,43+,44-,45+/m0/s1 3D Structure for NP0021122 (Katanosin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H95N15O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1262.4750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1261.70304 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2R)-2-amino-4-methylpentanamido]-N-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(S)-carbamoyl(hydroxy)methyl]-18-{3-[(diaminomethylidene)amino]propyl}-24-[(1R)-1-hydroxy-2-methylpropyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-15-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl]-4-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2R)-2-amino-4-methylpentanamido]-N-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(S)-carbamoyl(hydroxy)methyl]-18-{3-[(diaminomethylidene)amino]propyl}-24-[(1R)-1-hydroxy-2-methylpropyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-15-isopropyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl]-4-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1[C@H](OC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)[C@H](O)C(C)C)C(C)C)[C@H](C)O)[C@H](O)C(N)=O)C1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H95N15O17/c1-25(2)20-32(58)47(79)65-35(22-27(5)6)50(82)72-42-45(31-16-13-12-14-17-31)89-56(88)36(24-73)67-54(86)41(44(77)46(59)78)68-37(75)23-63-51(83)39(30(11)74)70-52(84)38(28(7)8)69-48(80)33(18-15-19-62-57(60)61)64-49(81)34(21-26(3)4)66-53(85)40(71-55(42)87)43(76)29(9)10/h12-14,16-17,25-30,32-36,38-45,73-74,76-77H,15,18-24,58H2,1-11H3,(H2,59,78)(H,63,83)(H,64,81)(H,65,79)(H,66,85)(H,67,86)(H,68,75)(H,69,80)(H,70,84)(H,71,87)(H,72,82)(H4,60,61,62)/t30-,32+,33+,34-,35-,36-,38-,39-,40-,41-,42-,43+,44-,45+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SHQGVBSYOMBSEU-UXUSTRKRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA021353 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443254 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 59709917 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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