Showing NP-Card for Puwainaphycin F (NP0010790)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:37:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010790 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Puwainaphycin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Puwainaphycin F is found in Cylindrospermopsis. It was first documented in 2012 (PMID: 22551534). Based on a literature review very few articles have been published on Puwainaphycin F (PMID: 25621379) (PMID: 26893022) (PMID: 25369527). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0010790 (Puwainaphycin F)
Mrv1652307012121343D
168169 0 0 0 0 999 V2000
-7.3141 -5.0589 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7546 -4.2715 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8016 -3.3474 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5339 -3.6443 -3.6835 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7937 -4.2128 -4.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 -5.6108 -4.4401 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7657 -3.4832 -4.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1539 -4.5757 -1.5170 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0183 -6.4559 -0.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.7392 4.2697 0.1921 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.2207 6.2415 -0.9193 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.6710 6.2688 0.3755 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3344 7.1587 1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9752 5.7369 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 6.5627 0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3619 4.3605 -0.1007 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4229 4.1276 -1.5958 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.0279 2.8564 -1.7524 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6181 3.3356 0.5959 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1384 2.6293 1.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3775 2.3073 2.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5942 2.2548 1.7957 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0010790 (Puwainaphycin F)
RDKit 3D
168169 0 0 0 0 0 0 0 0999 V2000
-7.3141 -5.0589 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7546 -4.2715 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8016 -3.3474 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9520 -2.3474 -2.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7937 -4.2128 -4.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1385 -7.3057 1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1308 -2.5091 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8100 -1.4505 0.4963 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2998 -2.3361 0.6192 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1401 -3.5291 0.3455 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1367 -4.5918 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0470 -4.0444 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8696 -1.6865 1.7999 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0224 -0.2885 1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6513 0.2457 3.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 0.6240 0.9293 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1198 -0.0536 -0.1407 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6656 1.5438 1.5054 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5488 0.8603 2.5125 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5776 1.7863 3.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2821 -0.3338 1.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2119 -0.0624 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8596 -1.3289 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6648 -2.0526 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2975 -3.3131 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
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77167 1 0
79168 1 0
M END
3D SDF for NP0010790 (Puwainaphycin F)
Mrv1652307012121343D
168169 0 0 0 0 999 V2000
-7.3141 -5.0589 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2391 4.3450 -0.0286 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7392 4.2697 0.1921 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1766 5.7397 0.1085 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2207 6.2415 -0.9193 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.4865 -3.9938 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6550 -2.5591 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6283 -3.9617 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0420 -1.1148 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9908 -2.5658 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0436 -1.1664 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5693 -1.4139 -2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0142 -3.7960 -2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4174 -2.7955 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7605 -3.8511 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6841 -3.4837 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4239 -4.9764 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0297 2.8639 3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9850 3.7231 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2516 3.6687 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 3.9679 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2242 5.8391 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9769 6.2382 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 5.8300 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2479 7.3304 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0007 6.6178 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5869 7.1336 -4.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5042 6.7895 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2717 6.0749 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4396 4.6923 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7721 4.2500 2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0053 -0.4806 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1611 -1.8182 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
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7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
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7 12 1 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
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51 53 1 0 0 0 0
53 54 1 0 0 0 0
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55 56 1 0 0 0 0
55 57 2 0 0 0 0
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58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
62 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
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69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
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74 75 1 0 0 0 0
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76 77 1 0 0 0 0
76 78 2 0 0 0 0
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80 3 1 0 0 0 0
50 46 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 0 0 0 0
4 86 1 0 0 0 0
7 87 1 1 0 0 0
8 88 1 0 0 0 0
8 89 1 0 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
12 92 1 0 0 0 0
16 93 1 0 0 0 0
17 94 1 0 0 0 0
17 95 1 0 0 0 0
17 96 1 0 0 0 0
18 97 1 0 0 0 0
21 98 1 6 0 0 0
22 99 1 6 0 0 0
23100 1 0 0 0 0
23101 1 0 0 0 0
23102 1 0 0 0 0
24103 1 0 0 0 0
24104 1 0 0 0 0
24105 1 0 0 0 0
25106 1 0 0 0 0
28107 1 6 0 0 0
29108 1 0 0 0 0
30109 1 6 0 0 0
31110 1 1 0 0 0
32111 1 0 0 0 0
32112 1 0 0 0 0
32113 1 0 0 0 0
33114 1 0 0 0 0
33115 1 0 0 0 0
34116 1 0 0 0 0
34117 1 0 0 0 0
35118 1 0 0 0 0
35119 1 0 0 0 0
36120 1 0 0 0 0
36121 1 0 0 0 0
37122 1 0 0 0 0
37123 1 0 0 0 0
38124 1 0 0 0 0
38125 1 0 0 0 0
39126 1 0 0 0 0
39127 1 0 0 0 0
40128 1 0 0 0 0
40129 1 0 0 0 0
41130 1 0 0 0 0
41131 1 0 0 0 0
42132 1 0 0 0 0
42133 1 0 0 0 0
42134 1 0 0 0 0
43135 1 0 0 0 0
46136 1 6 0 0 0
47137 1 0 0 0 0
47138 1 0 0 0 0
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48140 1 0 0 0 0
49141 1 0 0 0 0
49142 1 0 0 0 0
53143 1 6 0 0 0
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54145 1 0 0 0 0
56146 1 0 0 0 0
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59148 1 0 0 0 0
59149 1 0 0 0 0
59150 1 0 0 0 0
62151 1 1 0 0 0
63152 1 6 0 0 0
64153 1 0 0 0 0
64154 1 0 0 0 0
64155 1 0 0 0 0
65156 1 0 0 0 0
66157 1 0 0 0 0
69158 1 6 0 0 0
70159 1 0 0 0 0
70160 1 0 0 0 0
70161 1 0 0 0 0
71162 1 0 0 0 0
74163 1 6 0 0 0
75164 1 0 0 0 0
75165 1 0 0 0 0
77166 1 0 0 0 0
77167 1 0 0 0 0
79168 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010790
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H87N13O15/c1-10-13-14-15-16-17-18-19-21-28(6)41-43(71)51(79)62-40(27(4)5)50(78)59-32(12-3)46(74)61-34(25-38(55)69)48(76)58-31(11-2)45(73)60-33(24-37(54)68)47(75)57-29(7)44(72)64-42(30(8)67)53(81)65(9)36(26-39(56)70)52(80)66-23-20-22-35(66)49(77)63-41/h11-12,27-30,33-36,40-43,67,71H,10,13-26H2,1-9H3,(H2,54,68)(H2,55,69)(H2,56,70)(H,57,75)(H,58,76)(H,59,78)(H,60,73)(H,61,74)(H,62,79)(H,63,77)(H,64,72)/b31-11+,32-12+/t28-,29+,30+,33+,34+,35+,36+,40+,41+,42-,43-/m1/s1
> <INCHI_KEY>
OGEPEQGQPSWALS-BMIHFYDPSA-N
> <FORMULA>
C53H87N13O15
> <MOLECULAR_WEIGHT>
1146.355
> <EXACT_MASS>
1145.644459153
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
119.74718339162064
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3S,4R,7S,10E,13S,16E,19S,22S,25R,28S,33aS)-19,28-bis(carbamoylmethyl)-3-[(2R)-dodecan-2-yl]-10,16-diethylidene-4-hydroxy-25-[(1S)-1-hydroxyethyl]-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-7-(propan-2-yl)-dotriacontahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetamide
> <ALOGPS_LOGP>
1.58
> <JCHEM_LOGP>
-4.014763337999999
> <ALOGPS_LOGS>
-5.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.822030117239203
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.36064276525534
> <JCHEM_PKA_STRONGEST_BASIC>
-3.862094926651106
> <JCHEM_POLAR_SURFACE_AREA>
443.14999999999986
> <JCHEM_REFRACTIVITY>
292.6428000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.60e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(3S,4R,7S,10E,13S,16E,19S,22S,25R,28S,33aS)-19,28-bis(carbamoylmethyl)-3-[(2R)-dodecan-2-yl]-10,16-diethylidene-4-hydroxy-25-[(1S)-1-hydroxyethyl]-7-isopropyl-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-icosahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010790 (Puwainaphycin F)
RDKit 3D
168169 0 0 0 0 0 0 0 0999 V2000
-7.3141 -5.0589 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7546 -4.2715 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9520 -2.3474 -2.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6706 -1.1207 -2.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 -3.3294 -2.1912 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.7937 -4.2128 -4.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 -5.6108 -4.4401 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7657 -3.4832 -4.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4366 -5.2803 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0183 -6.4559 -0.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0910 -4.8833 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9523 -5.8786 1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1385 -7.3057 1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8882 -3.5792 1.2946 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8100 -1.4505 0.4963 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2998 -2.3361 0.6192 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1401 -3.5291 0.3455 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1367 -4.5918 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0470 -4.0444 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8696 -1.6865 1.7999 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0224 -0.2885 1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6513 0.2457 3.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 0.6240 0.9293 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1198 -0.0536 -0.1407 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6656 1.5438 1.5054 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5488 0.8603 2.5125 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5776 1.7863 3.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2821 -0.3338 1.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2119 -0.0624 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8596 -1.3289 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6648 -2.0526 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2975 -3.3131 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2091 -3.0130 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3536 -2.1125 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2054 -1.8700 -1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7927 -3.1186 -1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6825 -3.8808 -0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0928 2.7634 1.9935 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6030 3.8306 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5251 4.3637 1.5752 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2391 4.3450 -0.0286 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7392 4.2697 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1766 5.7397 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2207 6.2415 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9347 5.7126 -0.3617 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7069 6.3856 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 7.5190 0.3991 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6413 5.9882 -0.5969 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9401 6.7829 -1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0403 6.4854 -2.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1477 7.2087 -4.1880 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8291 5.5975 -2.8816 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6710 6.2688 0.3755 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3344 7.1587 1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9752 5.7369 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 6.5627 0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3619 4.3605 -0.1007 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4229 4.1276 -1.5958 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4252 5.1050 -2.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0279 2.8564 -1.7524 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6181 3.3356 0.5959 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1384 2.6293 1.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3775 2.3073 2.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5942 2.2548 1.7957 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3963 3.3928 2.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 1.1011 2.6370 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7075 0.0524 2.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4986 -0.3283 3.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8271 -0.6657 1.0974 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2928 -0.9988 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1228 0.2324 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5318 0.1637 0.6966 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6468 1.3994 1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0326 -1.8722 1.2414 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3471 -3.1350 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2514 -4.2073 1.3797 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5866 -4.3717 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2895 -5.4892 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6662 -5.8881 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1362 -4.4621 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3577 -2.6945 -4.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1625 -6.1747 -4.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8755 -6.0791 -4.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0824 -4.9925 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7023 -5.6850 2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2419 -7.7383 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2344 -7.9280 2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0865 -7.5072 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4291 -3.3824 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4706 -1.6330 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2112 -3.1072 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1222 -4.8106 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4791 -4.3413 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8254 -5.5790 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0727 -4.3510 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3254 -4.8716 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7321 -3.2498 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1732 -2.3255 2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7589 1.3083 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8027 0.4171 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3046 1.8062 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9254 0.4786 3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9754 1.3954 4.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4484 1.9242 2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1718 2.8058 3.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9254 -0.7137 2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5945 -1.1708 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7175 0.4844 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 0.5863 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1186 -1.9658 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5788 -1.0022 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9744 -2.3450 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4673 -1.4318 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0010790 (Puwainaphycin F)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 -7.314 -5.059 0.230 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.755 -4.271 -0.926 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.802 -3.347 -0.701 0.00 0.00 C+0 HETATM 4 N UNK 0 -5.306 -2.631 -1.824 0.00 0.00 N+0 HETATM 5 C UNK 0 -3.952 -2.347 -2.120 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.671 -1.121 -2.349 0.00 0.00 O+0 HETATM 7 C UNK 0 -2.842 -3.329 -2.191 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.534 -3.644 -3.684 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.794 -4.213 -4.237 0.00 0.00 C+0 HETATM 10 N UNK 0 -3.963 -5.611 -4.440 0.00 0.00 N+0 HETATM 11 O UNK 0 -4.766 -3.483 -4.550 0.00 0.00 O+0 HETATM 12 N UNK 0 -3.154 -4.576 -1.517 0.00 0.00 N+0 HETATM 13 C UNK 0 -2.437 -5.280 -0.554 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.018 -6.456 -0.921 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.091 -4.883 0.807 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.952 -5.879 1.713 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.139 -7.306 1.358 0.00 0.00 C+0 HETATM 18 N UNK 0 -1.888 -3.579 1.295 0.00 0.00 N+0 HETATM 19 C UNK 0 -1.131 -2.509 0.822 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.810 -1.450 0.496 0.00 0.00 O+0 HETATM 21 C UNK 0 0.300 -2.336 0.619 0.00 0.00 C+0 HETATM 22 C UNK 0 1.140 -3.529 0.346 0.00 0.00 C+0 HETATM 23 C UNK 0 1.137 -4.592 1.391 0.00 0.00 C+0 HETATM 24 C UNK 0 1.047 -4.044 -1.069 0.00 0.00 C+0 HETATM 25 N UNK 0 0.870 -1.687 1.800 0.00 0.00 N+0 HETATM 26 C UNK 0 1.022 -0.289 1.953 0.00 0.00 C+0 HETATM 27 O UNK 0 0.651 0.246 3.030 0.00 0.00 O+0 HETATM 28 C UNK 0 1.595 0.624 0.929 0.00 0.00 C+0 HETATM 29 O UNK 0 2.120 -0.054 -0.141 0.00 0.00 O+0 HETATM 30 C UNK 0 2.666 1.544 1.505 0.00 0.00 C+0 HETATM 31 C UNK 0 3.549 0.860 2.513 0.00 0.00 C+0 HETATM 32 C UNK 0 4.578 1.786 3.096 0.00 0.00 C+0 HETATM 33 C UNK 0 4.282 -0.334 1.966 0.00 0.00 C+0 HETATM 34 C UNK 0 5.212 -0.062 0.837 0.00 0.00 C+0 HETATM 35 C UNK 0 5.860 -1.329 0.310 0.00 0.00 C+0 HETATM 36 C UNK 0 6.665 -2.053 1.349 0.00 0.00 C+0 HETATM 37 C UNK 0 7.298 -3.313 0.775 0.00 0.00 C+0 HETATM 38 C UNK 0 8.209 -3.013 -0.374 0.00 0.00 C+0 HETATM 39 C UNK 0 9.354 -2.112 -0.036 0.00 0.00 C+0 HETATM 40 C UNK 0 10.205 -1.870 -1.252 0.00 0.00 C+0 HETATM 41 C UNK 0 10.793 -3.119 -1.839 0.00 0.00 C+0 HETATM 42 C UNK 0 11.682 -3.881 -0.912 0.00 0.00 C+0 HETATM 43 N UNK 0 2.093 2.763 1.994 0.00 0.00 N+0 HETATM 44 C UNK 0 1.603 3.831 1.187 0.00 0.00 C+0 HETATM 45 O UNK 0 0.525 4.364 1.575 0.00 0.00 O+0 HETATM 46 C UNK 0 2.239 4.345 -0.029 0.00 0.00 C+0 HETATM 47 C UNK 0 3.739 4.270 0.192 0.00 0.00 C+0 HETATM 48 C UNK 0 4.177 5.740 0.109 0.00 0.00 C+0 HETATM 49 C UNK 0 3.221 6.242 -0.919 0.00 0.00 C+0 HETATM 50 N UNK 0 1.935 5.713 -0.362 0.00 0.00 N+0 HETATM 51 C UNK 0 0.707 6.386 -0.196 0.00 0.00 C+0 HETATM 52 O UNK 0 0.820 7.519 0.399 0.00 0.00 O+0 HETATM 53 C UNK 0 -0.641 5.988 -0.597 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.940 6.783 -1.885 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.040 6.485 -2.983 0.00 0.00 C+0 HETATM 56 N UNK 0 -0.148 7.209 -4.188 0.00 0.00 N+0 HETATM 57 O UNK 0 0.829 5.598 -2.882 0.00 0.00 O+0 HETATM 58 N UNK 0 -1.671 6.269 0.376 0.00 0.00 N+0 HETATM 59 C UNK 0 -1.334 7.159 1.485 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.975 5.737 0.277 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.922 6.563 0.553 0.00 0.00 O+0 HETATM 62 C UNK 0 -3.362 4.361 -0.101 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.423 4.128 -1.596 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.425 5.105 -2.183 0.00 0.00 C+0 HETATM 65 O UNK 0 -4.028 2.856 -1.752 0.00 0.00 O+0 HETATM 66 N UNK 0 -2.618 3.336 0.596 0.00 0.00 N+0 HETATM 67 C UNK 0 -3.138 2.629 1.714 0.00 0.00 C+0 HETATM 68 O UNK 0 -2.377 2.307 2.656 0.00 0.00 O+0 HETATM 69 C UNK 0 -4.594 2.255 1.796 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.396 3.393 2.402 0.00 0.00 C+0 HETATM 71 N UNK 0 -4.793 1.101 2.637 0.00 0.00 N+0 HETATM 72 C UNK 0 -5.707 0.052 2.390 0.00 0.00 C+0 HETATM 73 O UNK 0 -6.499 -0.328 3.322 0.00 0.00 O+0 HETATM 74 C UNK 0 -5.827 -0.666 1.097 0.00 0.00 C+0 HETATM 75 C UNK 0 -7.293 -0.999 0.907 0.00 0.00 C+0 HETATM 76 C UNK 0 -8.123 0.232 0.879 0.00 0.00 C+0 HETATM 77 N UNK 0 -9.532 0.164 0.697 0.00 0.00 N+0 HETATM 78 O UNK 0 -7.647 1.399 1.012 0.00 0.00 O+0 HETATM 79 N UNK 0 -5.033 -1.872 1.241 0.00 0.00 N+0 HETATM 80 C UNK 0 -5.347 -3.135 0.684 0.00 0.00 C+0 HETATM 81 O UNK 0 -5.251 -4.207 1.380 0.00 0.00 O+0 HETATM 82 H UNK 0 -7.587 -4.372 1.075 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.290 -5.489 -0.091 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.666 -5.888 0.523 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.136 -4.462 -1.923 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.087 -2.291 -2.484 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.917 -2.857 -1.856 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.713 -4.355 -3.712 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.358 -2.695 -4.186 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.163 -6.175 -4.749 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.875 -6.079 -4.285 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.082 -4.992 -1.859 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.702 -5.685 2.761 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.242 -7.738 0.852 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.234 -7.928 2.293 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.087 -7.507 0.813 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.429 -3.382 2.216 0.00 0.00 H+0 HETATM 98 H UNK 0 0.471 -1.633 -0.237 0.00 0.00 H+0 HETATM 99 H UNK 0 2.211 -3.107 0.392 0.00 0.00 H+0 HETATM 100 H UNK 0 2.122 -4.811 1.851 0.00 0.00 H+0 HETATM 101 H UNK 0 0.479 -4.341 2.264 0.00 0.00 H+0 HETATM 102 H UNK 0 0.825 -5.579 0.934 0.00 0.00 H+0 HETATM 103 H UNK 0 2.073 -4.351 -1.411 0.00 0.00 H+0 HETATM 104 H UNK 0 0.325 -4.872 -1.198 0.00 0.00 H+0 HETATM 105 H UNK 0 0.732 -3.250 -1.782 0.00 0.00 H+0 HETATM 106 H UNK 0 1.173 -2.325 2.566 0.00 0.00 H+0 HETATM 107 H UNK 0 0.759 1.308 0.636 0.00 0.00 H+0 HETATM 108 H UNK 0 1.803 0.417 -0.976 0.00 0.00 H+0 HETATM 109 H UNK 0 3.305 1.806 0.625 0.00 0.00 H+0 HETATM 110 H UNK 0 2.925 0.479 3.360 0.00 0.00 H+0 HETATM 111 H UNK 0 4.975 1.395 4.074 0.00 0.00 H+0 HETATM 112 H UNK 0 5.448 1.924 2.440 0.00 0.00 H+0 HETATM 113 H UNK 0 4.172 2.806 3.293 0.00 0.00 H+0 HETATM 114 H UNK 0 4.925 -0.714 2.820 0.00 0.00 H+0 HETATM 115 H UNK 0 3.595 -1.171 1.728 0.00 0.00 H+0 HETATM 116 H UNK 0 4.718 0.484 0.027 0.00 0.00 H+0 HETATM 117 H UNK 0 6.078 0.586 1.136 0.00 0.00 H+0 HETATM 118 H UNK 0 5.119 -1.966 -0.181 0.00 0.00 H+0 HETATM 119 H UNK 0 6.579 -1.002 -0.487 0.00 0.00 H+0 HETATM 120 H UNK 0 5.974 -2.345 2.163 0.00 0.00 H+0 HETATM 121 H UNK 0 7.467 -1.432 1.783 0.00 0.00 H+0 HETATM 122 H UNK 0 7.825 -3.857 1.567 0.00 0.00 H+0 HETATM 123 H UNK 0 6.487 -3.994 0.418 0.00 0.00 H+0 HETATM 124 H UNK 0 7.655 -2.559 -1.236 0.00 0.00 H+0 HETATM 125 H UNK 0 8.628 -3.962 -0.751 0.00 0.00 H+0 HETATM 126 H UNK 0 9.042 -1.115 0.334 0.00 0.00 H+0 HETATM 127 H UNK 0 9.991 -2.566 0.754 0.00 0.00 H+0 HETATM 128 H UNK 0 11.044 -1.166 -1.029 0.00 0.00 H+0 HETATM 129 H UNK 0 9.569 -1.414 -2.031 0.00 0.00 H+0 HETATM 130 H UNK 0 10.014 -3.796 -2.252 0.00 0.00 H+0 HETATM 131 H UNK 0 11.417 -2.796 -2.707 0.00 0.00 H+0 HETATM 132 H UNK 0 12.761 -3.851 -1.245 0.00 0.00 H+0 HETATM 133 H UNK 0 11.684 -3.484 0.107 0.00 0.00 H+0 HETATM 134 H UNK 0 11.424 -4.976 -0.957 0.00 0.00 H+0 HETATM 135 H UNK 0 2.030 2.864 3.053 0.00 0.00 H+0 HETATM 136 H UNK 0 1.985 3.723 -0.922 0.00 0.00 H+0 HETATM 137 H UNK 0 4.252 3.669 -0.580 0.00 0.00 H+0 HETATM 138 H UNK 0 4.014 3.968 1.219 0.00 0.00 H+0 HETATM 139 H UNK 0 5.224 5.839 -0.215 0.00 0.00 H+0 HETATM 140 H UNK 0 3.977 6.238 1.077 0.00 0.00 H+0 HETATM 141 H UNK 0 3.390 5.830 -1.914 0.00 0.00 H+0 HETATM 142 H UNK 0 3.248 7.330 -0.911 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.592 4.906 -0.855 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.001 6.618 -2.135 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.859 7.873 -1.674 0.00 0.00 H+0 HETATM 146 H UNK 0 0.587 7.134 -4.918 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.957 7.830 -4.379 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.198 7.240 2.221 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.215 8.222 1.149 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.504 6.790 2.109 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.441 4.184 0.224 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.468 4.092 -2.103 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.272 6.075 -1.694 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.440 4.692 -2.016 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.220 5.184 -3.263 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.818 2.892 -2.330 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.661 3.110 0.257 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.988 2.006 0.789 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.227 3.648 1.704 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.926 3.060 3.334 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.772 4.250 2.692 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.194 1.057 3.516 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.516 -0.031 0.260 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.467 -1.624 0.023 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.596 -1.568 1.820 0.00 0.00 H+0 HETATM 166 H UNK 0 -10.152 0.780 1.265 0.00 0.00 H+0 HETATM 167 H UNK 0 -10.005 -0.481 0.017 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.161 -1.818 1.803 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 85 CONECT 3 2 4 80 CONECT 4 3 5 86 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 12 87 CONECT 8 7 9 88 89 CONECT 9 8 10 11 CONECT 10 9 90 91 CONECT 11 9 CONECT 12 7 13 92 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 18 CONECT 16 15 17 93 CONECT 17 16 94 95 96 CONECT 18 15 19 97 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 25 98 CONECT 22 21 23 24 99 CONECT 23 22 100 101 102 CONECT 24 22 103 104 105 CONECT 25 21 26 106 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 107 CONECT 29 28 108 CONECT 30 28 31 43 109 CONECT 31 30 32 33 110 CONECT 32 31 111 112 113 CONECT 33 31 34 114 115 CONECT 34 33 35 116 117 CONECT 35 34 36 118 119 CONECT 36 35 37 120 121 CONECT 37 36 38 122 123 CONECT 38 37 39 124 125 CONECT 39 38 40 126 127 CONECT 40 39 41 128 129 CONECT 41 40 42 130 131 CONECT 42 41 132 133 134 CONECT 43 30 44 135 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 50 136 CONECT 47 46 48 137 138 CONECT 48 47 49 139 140 CONECT 49 48 50 141 142 CONECT 50 49 51 46 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 58 143 CONECT 54 53 55 144 145 CONECT 55 54 56 57 CONECT 56 55 146 147 CONECT 57 55 CONECT 58 53 59 60 CONECT 59 58 148 149 150 CONECT 60 58 61 62 CONECT 61 60 CONECT 62 60 63 66 151 CONECT 63 62 64 65 152 CONECT 64 63 153 154 155 CONECT 65 63 156 CONECT 66 62 67 157 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 71 158 CONECT 70 69 159 160 161 CONECT 71 69 72 162 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 79 163 CONECT 75 74 76 164 165 CONECT 76 75 77 78 CONECT 77 76 166 167 CONECT 78 76 CONECT 79 74 80 168 CONECT 80 79 81 3 CONECT 81 80 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 4 CONECT 87 7 CONECT 88 8 CONECT 89 8 CONECT 90 10 CONECT 91 10 CONECT 92 12 CONECT 93 16 CONECT 94 17 CONECT 95 17 CONECT 96 17 CONECT 97 18 CONECT 98 21 CONECT 99 22 CONECT 100 23 CONECT 101 23 CONECT 102 23 CONECT 103 24 CONECT 104 24 CONECT 105 24 CONECT 106 25 CONECT 107 28 CONECT 108 29 CONECT 109 30 CONECT 110 31 CONECT 111 32 CONECT 112 32 CONECT 113 32 CONECT 114 33 CONECT 115 33 CONECT 116 34 CONECT 117 34 CONECT 118 35 CONECT 119 35 CONECT 120 36 CONECT 121 36 CONECT 122 37 CONECT 123 37 CONECT 124 38 CONECT 125 38 CONECT 126 39 CONECT 127 39 CONECT 128 40 CONECT 129 40 CONECT 130 41 CONECT 131 41 CONECT 132 42 CONECT 133 42 CONECT 134 42 CONECT 135 43 CONECT 136 46 CONECT 137 47 CONECT 138 47 CONECT 139 48 CONECT 140 48 CONECT 141 49 CONECT 142 49 CONECT 143 53 CONECT 144 54 CONECT 145 54 CONECT 146 56 CONECT 147 56 CONECT 148 59 CONECT 149 59 CONECT 150 59 CONECT 151 62 CONECT 152 63 CONECT 153 64 CONECT 154 64 CONECT 155 64 CONECT 156 65 CONECT 157 66 CONECT 158 69 CONECT 159 70 CONECT 160 70 CONECT 161 70 CONECT 162 71 CONECT 163 74 CONECT 164 75 CONECT 165 75 CONECT 166 77 CONECT 167 77 CONECT 168 79 MASTER 0 0 0 0 0 0 0 0 168 0 338 0 END SMILES for NP0010790 (Puwainaphycin F)[H]O[C@@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H] INCHI for NP0010790 (Puwainaphycin F)InChI=1S/C53H87N13O15/c1-10-13-14-15-16-17-18-19-21-28(6)41-43(71)51(79)62-40(27(4)5)50(78)59-32(12-3)46(74)61-34(25-38(55)69)48(76)58-31(11-2)45(73)60-33(24-37(54)68)47(75)57-29(7)44(72)64-42(30(8)67)53(81)65(9)36(26-39(56)70)52(80)66-23-20-22-35(66)49(77)63-41/h11-12,27-30,33-36,40-43,67,71H,10,13-26H2,1-9H3,(H2,54,68)(H2,55,69)(H2,56,70)(H,57,75)(H,58,76)(H,59,78)(H,60,73)(H,61,74)(H,62,79)(H,63,77)(H,64,72)/b31-11+,32-12+/t28-,29+,30+,33+,34+,35+,36+,40+,41+,42-,43-/m1/s1 3D Structure for NP0010790 (Puwainaphycin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H87N13O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1146.3550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1145.64446 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3S,4R,7S,10E,13S,16E,19S,22S,25R,28S,33aS)-19,28-bis(carbamoylmethyl)-3-[(2R)-dodecan-2-yl]-10,16-diethylidene-4-hydroxy-25-[(1S)-1-hydroxyethyl]-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-7-(propan-2-yl)-dotriacontahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(3S,4R,7S,10E,13S,16E,19S,22S,25R,28S,33aS)-19,28-bis(carbamoylmethyl)-3-[(2R)-dodecan-2-yl]-10,16-diethylidene-4-hydroxy-25-[(1S)-1-hydroxyethyl]-7-isopropyl-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-icosahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCC(C)C1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)\C(NC(=O)[C@H](CC(N)=O)NC(=O)\C(NC(=O)[C@@H](NC(=O)C1O)C(C)C)=C/C)=C/C)[C@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H87N13O15/c1-10-13-14-15-16-17-18-19-21-28(6)41-43(71)51(79)62-40(27(4)5)50(78)59-32(12-3)46(74)61-34(25-38(55)69)48(76)58-31(11-2)45(73)60-33(24-37(54)68)47(75)57-29(7)44(72)64-42(30(8)67)53(81)65(9)36(26-39(56)70)52(80)66-23-20-22-35(66)49(77)63-41/h11-12,27-30,33-36,40-43,67,71H,10,13-26H2,1-9H3,(H2,54,68)(H2,55,69)(H2,56,70)(H,57,75)(H,58,76)(H,59,78)(H,60,73)(H,61,74)(H,62,79)(H,63,77)(H,64,72)/b31-11+,32-12+/t28?,29-,30-,33-,34-,35-,36-,40-,41?,42+,43?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OGEPEQGQPSWALS-BMIHFYDPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027370 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683704 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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