Showing NP-Card for KB425796-A (NP0011861)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:25:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:10:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011861 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | KB425796-A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | KB425796-A is found in Paenibacillus. KB425796-A was first documented in 2013 (PMID: 23778117). Based on a literature review very few articles have been published on KB425796-A. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011861 (KB425796-A)
Mrv1652307012121573D
231237 0 0 0 0 999 V2000
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113231 1 0 0 0 0
M END
3D MOL for NP0011861 (KB425796-A)
RDKit 3D
231237 0 0 0 0 0 0 0 0999 V2000
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110230 1 0
113231 1 0
M END
3D SDF for NP0011861 (KB425796-A)
Mrv1652307012121573D
231237 0 0 0 0 999 V2000
12.5413 4.5789 2.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3002 3.4933 1.8933 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9263 2.6046 2.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2963 2.6411 1.1064 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0002 1.5472 0.3716 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0369 0.7034 -0.4153 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0327 0.0705 0.4909 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0548 -0.7926 -0.2836 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2910 -0.0252 -1.3112 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4714 1.0986 -0.7849 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4030 0.7467 0.1857 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3522 -0.2032 -0.3526 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.6467 -0.5313 -2.0790 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2213 -1.4232 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4411 -0.9772 -0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2996 6.1420 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1907 6.3479 -0.7472 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9691 7.7452 -1.2486 C 0 0 1 0 0 0 0 0 0 0 0 0
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69 70 1 0 0 0 0
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71 72 1 0 0 0 0
72 73 2 0 0 0 0
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73 75 1 0 0 0 0
75 76 2 0 0 0 0
65 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
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84 85 1 0 0 0 0
85 86 1 0 0 0 0
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90 91 1 0 0 0 0
91 92 2 0 0 0 0
92 93 1 0 0 0 0
93 94 2 0 0 0 0
84 95 1 0 0 0 0
95 96 2 0 0 0 0
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97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 2 0 0 0 0
99101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
103105 1 0 0 0 0
102106 1 0 0 0 0
106107 2 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 2 0 0 0 0
111113 1 0 0 0 0
109114 1 0 0 0 0
114115 2 0 0 0 0
114116 1 0 0 0 0
116 13 1 0 0 0 0
32 28 1 0 0 0 0
46 42 1 0 0 0 0
76 67 1 0 0 0 0
94 86 1 0 0 0 0
76 70 1 0 0 0 0
94 89 1 0 0 0 0
1117 1 0 0 0 0
1118 1 0 0 0 0
1119 1 0 0 0 0
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3122 1 0 0 0 0
3123 1 0 0 0 0
4124 1 0 0 0 0
4125 1 0 0 0 0
5126 1 0 0 0 0
5127 1 0 0 0 0
6128 1 0 0 0 0
6129 1 0 0 0 0
7130 1 0 0 0 0
7131 1 0 0 0 0
8132 1 0 0 0 0
8133 1 0 0 0 0
9134 1 0 0 0 0
9135 1 0 0 0 0
10136 1 0 0 0 0
10137 1 0 0 0 0
11138 1 0 0 0 0
11139 1 0 0 0 0
12140 1 0 0 0 0
12141 1 0 0 0 0
13142 1 6 0 0 0
14143 1 0 0 0 0
14144 1 0 0 0 0
17145 1 0 0 0 0
18146 1 6 0 0 0
19147 1 0 0 0 0
19148 1 0 0 0 0
20149 1 0 0 0 0
20150 1 0 0 0 0
21151 1 0 0 0 0
21152 1 0 0 0 0
22153 1 0 0 0 0
22154 1 0 0 0 0
25155 1 0 0 0 0
26156 1 6 0 0 0
27157 1 0 0 0 0
27158 1 0 0 0 0
29159 1 0 0 0 0
31160 1 0 0 0 0
32161 1 0 0 0 0
35162 1 0 0 0 0
36163 1 6 0 0 0
37164 1 1 0 0 0
38165 1 0 0 0 0
38166 1 0 0 0 0
38167 1 0 0 0 0
39168 1 0 0 0 0
39169 1 0 0 0 0
39170 1 0 0 0 0
43171 1 0 0 0 0
43172 1 0 0 0 0
44173 1 0 0 0 0
44174 1 0 0 0 0
45175 1 0 0 0 0
45176 1 0 0 0 0
46177 1 6 0 0 0
49178 1 0 0 0 0
50179 1 0 0 0 0
50180 1 0 0 0 0
53181 1 0 0 0 0
54182 1 6 0 0 0
55183 1 0 0 0 0
55184 1 0 0 0 0
56185 1 0 0 0 0
56186 1 0 0 0 0
57187 1 0 0 0 0
57188 1 0 0 0 0
58189 1 0 0 0 0
60190 1 0 0 0 0
60191 1 0 0 0 0
64192 1 0 0 0 0
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68196 1 0 0 0 0
69197 1 0 0 0 0
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72199 1 0 0 0 0
74200 1 0 0 0 0
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80203 1 0 0 0 0
80204 1 0 0 0 0
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88210 1 0 0 0 0
90211 1 0 0 0 0
91212 1 0 0 0 0
92213 1 0 0 0 0
93214 1 0 0 0 0
97215 1 0 0 0 0
98216 1 0 0 0 0
98217 1 0 0 0 0
101218 1 0 0 0 0
102219 1 6 0 0 0
103220 1 6 0 0 0
104221 1 0 0 0 0
104222 1 0 0 0 0
104223 1 0 0 0 0
105224 1 0 0 0 0
105225 1 0 0 0 0
105226 1 0 0 0 0
108227 1 0 0 0 0
109228 1 6 0 0 0
110229 1 0 0 0 0
110230 1 0 0 0 0
113231 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011861
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([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])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(OC1=O)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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C(O[H])C([H])=C12)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C79H115N19O18/c1-44(2)19-12-10-8-7-9-11-13-20-51-35-63(100)90-56(23-16-28-80)72(108)94-60(33-49-39-82-43-89-49)74(110)97-69(46(5)6)77(113)98-30-18-25-62(98)75(111)88-41-64(101)91-57(24-17-29-83-79(81)115)73(109)93-59(32-48-38-85-55-27-26-50(99)34-53(48)55)71(107)86-40-65(102)92-58(31-47-37-84-54-22-15-14-21-52(47)54)70(106)87-42-66(103)96-68(45(3)4)76(112)95-61(36-67(104)105)78(114)116-51/h14-15,21-22,26-27,34,37-39,43-46,51,56-62,68-69,84-85,99H,7-13,16-20,23-25,28-33,35-36,40-42,80H2,1-6H3,(H,82,89)(H,86,107)(H,87,106)(H,88,111)(H,90,100)(H,91,101)(H,92,102)(H,93,109)(H,94,108)(H,95,112)(H,96,103)(H,97,110)(H,104,105)(H3,81,83,115)/t51-,56-,57-,58-,59-,60-,61-,62-,68-,69-/m0/s1
> <INCHI_KEY>
JHVZOPAAIYXZCE-LGJLPRRQSA-N
> <FORMULA>
C79H115N19O18
> <MOLECULAR_WEIGHT>
1618.904
> <EXACT_MASS>
1617.866747939
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
231
> <JCHEM_AVERAGE_POLARIZABILITY>
171.84248354210962
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(6S,9S,15S,21S,24S,27S,31S,34S,37S,42aS)-31-(3-aminopropyl)-6-[3-(carbamoylamino)propyl]-9-[(5-hydroxy-1H-indol-3-yl)methyl]-34-[(1H-imidazol-5-yl)methyl]-15-[(1H-indol-3-yl)methyl]-27-(10-methylundecyl)-1,4,7,10,13,16,19,22,25,29,32,35,38-tridecaoxo-21,37-bis(propan-2-yl)-tetracontahydro-1H-pyrrolo[2,1-{]1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclotetracontan-24-yl]acetic acid
> <JCHEM_LOGP>
-3.1681700837337328
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
9.276335137829395
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8093124950068336
> <JCHEM_PKA_STRONGEST_BASIC>
9.874562096611628
> <JCHEM_POLAR_SURFACE_AREA>
565.64
> <JCHEM_REFRACTIVITY>
420.75280000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(6S,9S,15S,21S,24S,27S,31S,34S,37S,42aS)-31-(3-aminopropyl)-6-[3-(carbamoylamino)propyl]-9-[(5-hydroxy-1H-indol-3-yl)methyl]-34-(3H-imidazol-4-ylmethyl)-15-(1H-indol-3-ylmethyl)-21,37-diisopropyl-27-(10-methylundecyl)-1,4,7,10,13,16,19,22,25,29,32,35,38-tridecaoxo-octacosahydropyrrolo[2,1-{]1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclotetracontan-24-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011861 (KB425796-A)
RDKit 3D
231237 0 0 0 0 0 0 0 0999 V2000
12.5413 4.5789 2.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3002 3.4933 1.8933 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9263 2.6046 2.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2963 2.6411 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0002 1.5472 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0369 0.7034 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0327 0.0705 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0548 -0.7926 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2910 -0.0252 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4714 1.0986 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4030 0.7467 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3522 -0.2032 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6943 0.4298 -1.5800 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6467 -0.5313 -2.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2213 -1.4232 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4411 -0.9772 -0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6577 -2.7645 -0.8755 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7688 -3.7013 -1.9460 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7893 -4.7590 -1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1287 -4.0870 -1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2157 -5.1313 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9133 -5.8857 -0.0283 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4808 -4.2195 -2.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7559 -3.2806 -2.9788 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9624 -5.5005 -2.4829 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5560 -6.3955 -1.4260 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4921 -7.5796 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1141 -8.5008 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3335 -9.6291 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2665 -10.1411 0.9874 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9827 -9.3710 1.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4951 -8.3720 1.0998 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1878 -5.7499 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0813 -5.2349 0.6156 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8606 -5.6261 0.3469 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1589 -6.6788 0.2451 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3252 -7.1908 1.6256 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7878 -6.1942 2.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8760 -8.5704 1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2935 -6.2120 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1175 -5.0170 -1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5378 -6.7439 -0.8784 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0679 -7.2958 -2.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4020 -8.6937 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9945 -8.4061 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7582 -6.9341 -0.1361 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9327 -6.3388 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8650 -7.0673 2.2022 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1864 -4.9556 1.3665 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2206 -4.1996 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7069 -2.9733 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6005 -3.0920 -0.6076 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3041 -1.7000 0.0387 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6650 -1.3679 -0.3120 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4463 -2.5251 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8747 -2.0756 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6590 -3.2337 -1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7239 -4.3222 -0.8546 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3160 -4.1902 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3479 -5.3243 1.3051 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8150 -3.1146 0.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3646 -0.6434 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8923 -1.3734 1.6835 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4661 0.7672 0.8496 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7662 1.6498 -0.2493 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6059 2.8233 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8727 2.3771 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1527 2.2883 2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4095 1.8426 2.3908 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9693 1.6340 1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2089 1.1917 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4800 1.0862 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5190 1.4201 -1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7910 1.3141 -2.8714 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2932 1.8574 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0122 1.9667 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5733 2.1627 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4262 1.8881 -2.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5642 2.9513 -0.3636 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9211 2.6826 0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2970 3.6616 1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9047 3.2047 2.9757 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0536 5.0374 1.9209 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7932 5.6757 1.5711 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6307 6.8977 2.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7003 7.8830 2.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7444 8.0753 3.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5385 9.0769 2.7509 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0153 9.5256 1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4569 10.5234 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7603 10.8173 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6178 10.0903 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1679 9.0875 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8944 8.8067 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6185 4.8075 1.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6455 4.2723 3.0355 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 4.5558 1.0064 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8132 5.5042 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2996 6.1420 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0195 6.7862 2.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6654 6.1143 0.5774 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1907 6.3479 -0.7472 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9691 7.7452 -1.2486 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4886 8.0904 -1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6476 8.7592 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6402 6.0634 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4355 7.0477 -0.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2237 4.7810 -0.6607 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8414 3.6775 -1.5336 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3486 3.8316 -2.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8118 3.9240 -3.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4288 2.9098 -3.4803 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5786 5.0349 -2.7920 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1976 2.3771 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4202 2.1282 0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1943 1.6481 -1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1714 5.3699 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2153 5.0199 3.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6998 4.1204 3.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0495 3.9538 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3981 3.2630 3.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6853 1.9220 2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1146 2.0067 3.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5527 2.3100 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7758 3.3064 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5308 0.9229 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7686 2.0104 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5624 1.3817 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6298 -0.0417 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5534 -0.5665 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4502 0.8353 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4008 -1.3394 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6640 -1.5618 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0118 0.4013 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7003 -0.7672 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1140 1.7073 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1843 1.7817 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8881 0.2536 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8982 1.6661 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6385 -0.4015 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8797 -1.1428 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4992 0.4331 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0611 -1.1102 -2.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 0.0765 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9371 -3.1270 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2299 -3.1012 -2.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5287 -5.1603 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8040 -5.5572 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3930 -3.3873 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0947 -3.4971 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1898 -5.8157 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1442 -4.5785 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7044 -6.8899 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3514 -5.4145 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8168 -5.9347 -3.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5788 -6.8965 -1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5352 -7.2303 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 -8.2061 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8843 -9.9835 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1442 -9.4968 2.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011861 (KB425796-A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 12.541 4.579 2.617 0.00 0.00 C+0 HETATM 2 C UNK 0 13.300 3.493 1.893 0.00 0.00 C+0 HETATM 3 C UNK 0 13.926 2.605 2.959 0.00 0.00 C+0 HETATM 4 C UNK 0 12.296 2.641 1.106 0.00 0.00 C+0 HETATM 5 C UNK 0 13.000 1.547 0.372 0.00 0.00 C+0 HETATM 6 C UNK 0 12.037 0.703 -0.415 0.00 0.00 C+0 HETATM 7 C UNK 0 11.033 0.071 0.491 0.00 0.00 C+0 HETATM 8 C UNK 0 10.055 -0.793 -0.284 0.00 0.00 C+0 HETATM 9 C UNK 0 9.291 -0.025 -1.311 0.00 0.00 C+0 HETATM 10 C UNK 0 8.471 1.099 -0.785 0.00 0.00 C+0 HETATM 11 C UNK 0 7.403 0.747 0.186 0.00 0.00 C+0 HETATM 12 C UNK 0 6.352 -0.203 -0.353 0.00 0.00 C+0 HETATM 13 C UNK 0 5.694 0.430 -1.580 0.00 0.00 C+0 HETATM 14 C UNK 0 4.647 -0.531 -2.079 0.00 0.00 C+0 HETATM 15 C UNK 0 4.221 -1.423 -0.963 0.00 0.00 C+0 HETATM 16 O UNK 0 3.441 -0.977 -0.053 0.00 0.00 O+0 HETATM 17 N UNK 0 4.658 -2.765 -0.876 0.00 0.00 N+0 HETATM 18 C UNK 0 4.769 -3.701 -1.946 0.00 0.00 C+0 HETATM 19 C UNK 0 5.789 -4.759 -1.664 0.00 0.00 C+0 HETATM 20 C UNK 0 7.129 -4.087 -1.470 0.00 0.00 C+0 HETATM 21 C UNK 0 8.216 -5.131 -1.204 0.00 0.00 C+0 HETATM 22 N UNK 0 7.913 -5.886 -0.028 0.00 0.00 N+0 HETATM 23 C UNK 0 3.481 -4.220 -2.465 0.00 0.00 C+0 HETATM 24 O UNK 0 2.756 -3.281 -2.979 0.00 0.00 O+0 HETATM 25 N UNK 0 2.962 -5.500 -2.483 0.00 0.00 N+0 HETATM 26 C UNK 0 2.556 -6.396 -1.426 0.00 0.00 C+0 HETATM 27 C UNK 0 3.492 -7.580 -1.259 0.00 0.00 C+0 HETATM 28 C UNK 0 3.114 -8.501 -0.190 0.00 0.00 C+0 HETATM 29 C UNK 0 2.333 -9.629 -0.246 0.00 0.00 C+0 HETATM 30 N UNK 0 2.267 -10.141 0.987 0.00 0.00 N+0 HETATM 31 C UNK 0 2.983 -9.371 1.834 0.00 0.00 C+0 HETATM 32 N UNK 0 3.495 -8.372 1.100 0.00 0.00 N+0 HETATM 33 C UNK 0 2.188 -5.750 -0.154 0.00 0.00 C+0 HETATM 34 O UNK 0 3.081 -5.235 0.616 0.00 0.00 O+0 HETATM 35 N UNK 0 0.861 -5.626 0.347 0.00 0.00 N+0 HETATM 36 C UNK 0 -0.159 -6.679 0.245 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.325 -7.191 1.626 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.788 -6.194 2.647 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.876 -8.570 1.765 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.294 -6.212 -0.531 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.117 -5.017 -1.030 0.00 0.00 O+0 HETATM 42 N UNK 0 -2.538 -6.744 -0.878 0.00 0.00 N+0 HETATM 43 C UNK 0 -3.068 -7.296 -2.166 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.402 -8.694 -1.638 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.994 -8.406 -0.250 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.758 -6.934 -0.136 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.933 -6.339 1.150 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.865 -7.067 2.202 0.00 0.00 O+0 HETATM 49 N UNK 0 -4.186 -4.956 1.367 0.00 0.00 N+0 HETATM 50 C UNK 0 -5.221 -4.200 0.669 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.707 -2.973 0.026 0.00 0.00 C+0 HETATM 52 O UNK 0 -3.600 -3.092 -0.608 0.00 0.00 O+0 HETATM 53 N UNK 0 -5.304 -1.700 0.039 0.00 0.00 N+0 HETATM 54 C UNK 0 -6.665 -1.368 -0.312 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.446 -2.525 -0.865 0.00 0.00 C+0 HETATM 56 C UNK 0 -8.875 -2.076 -1.205 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.659 -3.234 -1.778 0.00 0.00 C+0 HETATM 58 N UNK 0 -9.724 -4.322 -0.855 0.00 0.00 N+0 HETATM 59 C UNK 0 -10.316 -4.190 0.422 0.00 0.00 C+0 HETATM 60 N UNK 0 -10.348 -5.324 1.305 0.00 0.00 N+0 HETATM 61 O UNK 0 -10.815 -3.115 0.809 0.00 0.00 O+0 HETATM 62 C UNK 0 -7.365 -0.643 0.777 0.00 0.00 C+0 HETATM 63 O UNK 0 -7.892 -1.373 1.684 0.00 0.00 O+0 HETATM 64 N UNK 0 -7.466 0.767 0.850 0.00 0.00 N+0 HETATM 65 C UNK 0 -7.766 1.650 -0.249 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.606 2.823 0.280 0.00 0.00 C+0 HETATM 67 C UNK 0 -9.873 2.377 0.883 0.00 0.00 C+0 HETATM 68 C UNK 0 -10.153 2.288 2.228 0.00 0.00 C+0 HETATM 69 N UNK 0 -11.409 1.843 2.391 0.00 0.00 N+0 HETATM 70 C UNK 0 -11.969 1.634 1.191 0.00 0.00 C+0 HETATM 71 C UNK 0 -13.209 1.192 0.775 0.00 0.00 C+0 HETATM 72 C UNK 0 -13.480 1.086 -0.564 0.00 0.00 C+0 HETATM 73 C UNK 0 -12.519 1.420 -1.515 0.00 0.00 C+0 HETATM 74 O UNK 0 -12.791 1.314 -2.871 0.00 0.00 O+0 HETATM 75 C UNK 0 -11.293 1.857 -1.108 0.00 0.00 C+0 HETATM 76 C UNK 0 -11.012 1.967 0.237 0.00 0.00 C+0 HETATM 77 C UNK 0 -6.573 2.163 -0.963 0.00 0.00 C+0 HETATM 78 O UNK 0 -6.426 1.888 -2.201 0.00 0.00 O+0 HETATM 79 N UNK 0 -5.564 2.951 -0.364 0.00 0.00 N+0 HETATM 80 C UNK 0 -4.921 2.683 0.905 0.00 0.00 C+0 HETATM 81 C UNK 0 -5.297 3.662 1.948 0.00 0.00 C+0 HETATM 82 O UNK 0 -5.905 3.205 2.976 0.00 0.00 O+0 HETATM 83 N UNK 0 -5.054 5.037 1.921 0.00 0.00 N+0 HETATM 84 C UNK 0 -3.793 5.676 1.571 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.631 6.898 2.477 0.00 0.00 C+0 HETATM 86 C UNK 0 -4.700 7.883 2.327 0.00 0.00 C+0 HETATM 87 C UNK 0 -5.744 8.075 3.206 0.00 0.00 C+0 HETATM 88 N UNK 0 -6.539 9.077 2.751 0.00 0.00 N+0 HETATM 89 C UNK 0 -6.015 9.526 1.593 0.00 0.00 C+0 HETATM 90 C UNK 0 -6.457 10.523 0.758 0.00 0.00 C+0 HETATM 91 C UNK 0 -5.760 10.817 -0.386 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.618 10.090 -0.669 0.00 0.00 C+0 HETATM 93 C UNK 0 -4.168 9.088 0.163 0.00 0.00 C+0 HETATM 94 C UNK 0 -4.894 8.807 1.322 0.00 0.00 C+0 HETATM 95 C UNK 0 -2.619 4.808 1.871 0.00 0.00 C+0 HETATM 96 O UNK 0 -2.646 4.272 3.035 0.00 0.00 O+0 HETATM 97 N UNK 0 -1.547 4.556 1.006 0.00 0.00 N+0 HETATM 98 C UNK 0 -0.813 5.504 0.227 0.00 0.00 C+0 HETATM 99 C UNK 0 0.300 6.142 0.943 0.00 0.00 C+0 HETATM 100 O UNK 0 -0.020 6.786 2.008 0.00 0.00 O+0 HETATM 101 N UNK 0 1.665 6.114 0.577 0.00 0.00 N+0 HETATM 102 C UNK 0 2.191 6.348 -0.747 0.00 0.00 C+0 HETATM 103 C UNK 0 1.969 7.745 -1.249 0.00 0.00 C+0 HETATM 104 C UNK 0 0.489 8.090 -1.328 0.00 0.00 C+0 HETATM 105 C UNK 0 2.648 8.759 -0.348 0.00 0.00 C+0 HETATM 106 C UNK 0 3.640 6.063 -0.730 0.00 0.00 C+0 HETATM 107 O UNK 0 4.436 7.048 -0.779 0.00 0.00 O+0 HETATM 108 N UNK 0 4.224 4.781 -0.661 0.00 0.00 N+0 HETATM 109 C UNK 0 3.841 3.678 -1.534 0.00 0.00 C+0 HETATM 110 C UNK 0 4.349 3.832 -2.913 0.00 0.00 C+0 HETATM 111 C UNK 0 5.812 3.924 -3.066 0.00 0.00 C+0 HETATM 112 O UNK 0 6.429 2.910 -3.480 0.00 0.00 O+0 HETATM 113 O UNK 0 6.579 5.035 -2.792 0.00 0.00 O+0 HETATM 114 C UNK 0 4.198 2.377 -0.861 0.00 0.00 C+0 HETATM 115 O UNK 0 3.420 2.128 0.150 0.00 0.00 O+0 HETATM 116 O UNK 0 5.194 1.648 -1.312 0.00 0.00 O+0 HETATM 117 H UNK 0 12.171 5.370 1.947 0.00 0.00 H+0 HETATM 118 H UNK 0 13.215 5.020 3.408 0.00 0.00 H+0 HETATM 119 H UNK 0 11.700 4.120 3.187 0.00 0.00 H+0 HETATM 120 H UNK 0 14.050 3.954 1.233 0.00 0.00 H+0 HETATM 121 H UNK 0 14.398 3.263 3.709 0.00 0.00 H+0 HETATM 122 H UNK 0 14.685 1.922 2.531 0.00 0.00 H+0 HETATM 123 H UNK 0 13.115 2.007 3.429 0.00 0.00 H+0 HETATM 124 H UNK 0 11.553 2.310 1.843 0.00 0.00 H+0 HETATM 125 H UNK 0 11.776 3.306 0.366 0.00 0.00 H+0 HETATM 126 H UNK 0 13.531 0.923 1.137 0.00 0.00 H+0 HETATM 127 H UNK 0 13.769 2.010 -0.282 0.00 0.00 H+0 HETATM 128 H UNK 0 11.562 1.382 -1.174 0.00 0.00 H+0 HETATM 129 H UNK 0 12.630 -0.042 -0.973 0.00 0.00 H+0 HETATM 130 H UNK 0 11.553 -0.567 1.224 0.00 0.00 H+0 HETATM 131 H UNK 0 10.450 0.835 1.048 0.00 0.00 H+0 HETATM 132 H UNK 0 9.401 -1.339 0.426 0.00 0.00 H+0 HETATM 133 H UNK 0 10.664 -1.562 -0.819 0.00 0.00 H+0 HETATM 134 H UNK 0 10.012 0.401 -2.039 0.00 0.00 H+0 HETATM 135 H UNK 0 8.700 -0.767 -1.896 0.00 0.00 H+0 HETATM 136 H UNK 0 8.114 1.707 -1.643 0.00 0.00 H+0 HETATM 137 H UNK 0 9.184 1.782 -0.243 0.00 0.00 H+0 HETATM 138 H UNK 0 7.888 0.254 1.059 0.00 0.00 H+0 HETATM 139 H UNK 0 6.898 1.666 0.499 0.00 0.00 H+0 HETATM 140 H UNK 0 5.638 -0.402 0.447 0.00 0.00 H+0 HETATM 141 H UNK 0 6.880 -1.143 -0.597 0.00 0.00 H+0 HETATM 142 H UNK 0 6.499 0.433 -2.386 0.00 0.00 H+0 HETATM 143 H UNK 0 5.061 -1.110 -2.924 0.00 0.00 H+0 HETATM 144 H UNK 0 3.780 0.077 -2.436 0.00 0.00 H+0 HETATM 145 H UNK 0 4.937 -3.127 0.086 0.00 0.00 H+0 HETATM 146 H UNK 0 5.230 -3.101 -2.807 0.00 0.00 H+0 HETATM 147 H UNK 0 5.529 -5.160 -0.636 0.00 0.00 H+0 HETATM 148 H UNK 0 5.804 -5.557 -2.406 0.00 0.00 H+0 HETATM 149 H UNK 0 7.393 -3.387 -2.260 0.00 0.00 H+0 HETATM 150 H UNK 0 7.095 -3.497 -0.507 0.00 0.00 H+0 HETATM 151 H UNK 0 8.190 -5.816 -2.078 0.00 0.00 H+0 HETATM 152 H UNK 0 9.144 -4.579 -1.080 0.00 0.00 H+0 HETATM 153 H UNK 0 7.704 -6.890 -0.188 0.00 0.00 H+0 HETATM 154 H UNK 0 7.351 -5.415 0.686 0.00 0.00 H+0 HETATM 155 H UNK 0 2.817 -5.935 -3.467 0.00 0.00 H+0 HETATM 156 H UNK 0 1.579 -6.896 -1.759 0.00 0.00 H+0 HETATM 157 H UNK 0 4.535 -7.230 -1.200 0.00 0.00 H+0 HETATM 158 H UNK 0 3.486 -8.206 -2.209 0.00 0.00 H+0 HETATM 159 H UNK 0 1.884 -9.983 -1.161 0.00 0.00 H+0 HETATM 160 H UNK 0 3.144 -9.497 2.915 0.00 0.00 H+0 HETATM 161 H UNK 0 4.105 -7.614 1.519 0.00 0.00 H+0 HETATM 162 H UNK 0 0.528 -4.742 0.835 0.00 0.00 H+0 HETATM 163 H UNK 0 0.381 -7.532 -0.298 0.00 0.00 H+0 HETATM 164 H UNK 0 0.782 -7.348 1.945 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.409 -5.398 2.179 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.440 -6.682 3.418 0.00 0.00 H+0 HETATM 167 H UNK 0 0.030 -5.646 3.162 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.141 -8.968 0.765 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.124 -9.318 2.172 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.684 -8.586 2.507 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.430 -7.256 -3.007 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.984 -6.696 -2.364 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.430 -9.227 -1.553 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.120 -9.161 -2.312 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.077 -8.662 -0.322 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.479 -9.008 0.516 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.621 -6.490 -0.776 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.599 -4.447 2.071 0.00 0.00 H+0 HETATM 179 H UNK 0 -5.769 -4.853 -0.049 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.965 -3.949 1.476 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.719 -0.856 0.331 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.560 -0.627 -1.167 0.00 0.00 H+0 HETATM 183 H UNK 0 -7.592 -3.340 -0.128 0.00 0.00 H+0 HETATM 184 H UNK 0 -6.996 -2.862 -1.802 0.00 0.00 H+0 HETATM 185 H UNK 0 -8.788 -1.244 -1.917 0.00 0.00 H+0 HETATM 186 H UNK 0 -9.325 -1.709 -0.282 0.00 0.00 H+0 HETATM 187 H UNK 0 -9.231 -3.505 -2.745 0.00 0.00 H+0 HETATM 188 H UNK 0 -10.695 -2.847 -1.964 0.00 0.00 H+0 HETATM 189 H UNK 0 -9.308 -5.259 -1.153 0.00 0.00 H+0 HETATM 190 H UNK 0 -10.373 -6.288 0.906 0.00 0.00 H+0 HETATM 191 H UNK 0 -10.347 -5.197 2.347 0.00 0.00 H+0 HETATM 192 H UNK 0 -7.313 1.206 1.784 0.00 0.00 H+0 HETATM 193 H UNK 0 -8.433 1.143 -0.975 0.00 0.00 H+0 HETATM 194 H UNK 0 -8.029 3.370 1.052 0.00 0.00 H+0 HETATM 195 H UNK 0 -8.769 3.556 -0.540 0.00 0.00 H+0 HETATM 196 H UNK 0 -9.495 2.529 3.032 0.00 0.00 H+0 HETATM 197 H UNK 0 -11.888 1.680 3.311 0.00 0.00 H+0 HETATM 198 H UNK 0 -13.920 0.945 1.554 0.00 0.00 H+0 HETATM 199 H UNK 0 -14.425 0.750 -0.909 0.00 0.00 H+0 HETATM 200 H UNK 0 -13.191 2.151 -3.318 0.00 0.00 H+0 HETATM 201 H UNK 0 -10.499 2.132 -1.813 0.00 0.00 H+0 HETATM 202 H UNK 0 -5.224 3.826 -0.865 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.020 1.642 1.233 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.809 2.828 0.744 0.00 0.00 H+0 HETATM 205 H UNK 0 -5.836 5.720 2.172 0.00 0.00 H+0 HETATM 206 H UNK 0 -3.769 6.013 0.506 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.549 6.494 3.513 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.651 7.394 2.273 0.00 0.00 H+0 HETATM 209 H UNK 0 -5.915 7.523 4.117 0.00 0.00 H+0 HETATM 210 H UNK 0 -7.400 9.447 3.200 0.00 0.00 H+0 HETATM 211 H UNK 0 -7.342 11.093 0.973 0.00 0.00 H+0 HETATM 212 H UNK 0 -6.068 11.594 -1.076 0.00 0.00 H+0 HETATM 213 H UNK 0 -4.044 10.290 -1.557 0.00 0.00 H+0 HETATM 214 H UNK 0 -3.269 8.516 -0.063 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.243 3.541 0.920 0.00 0.00 H+0 HETATM 216 H UNK 0 -0.432 5.014 -0.704 0.00 0.00 H+0 HETATM 217 H UNK 0 -1.532 6.285 -0.148 0.00 0.00 H+0 HETATM 218 H UNK 0 2.330 5.900 1.385 0.00 0.00 H+0 HETATM 219 H UNK 0 1.639 5.673 -1.438 0.00 0.00 H+0 HETATM 220 H UNK 0 2.348 7.832 -2.286 0.00 0.00 H+0 HETATM 221 H UNK 0 0.022 8.211 -0.345 0.00 0.00 H+0 HETATM 222 H UNK 0 -0.063 7.316 -1.888 0.00 0.00 H+0 HETATM 223 H UNK 0 0.376 9.025 -1.930 0.00 0.00 H+0 HETATM 224 H UNK 0 3.506 9.179 -0.889 0.00 0.00 H+0 HETATM 225 H UNK 0 1.944 9.597 -0.126 0.00 0.00 H+0 HETATM 226 H UNK 0 2.996 8.268 0.579 0.00 0.00 H+0 HETATM 227 H UNK 0 4.986 4.579 0.056 0.00 0.00 H+0 HETATM 228 H UNK 0 2.712 3.761 -1.601 0.00 0.00 H+0 HETATM 229 H UNK 0 3.939 4.760 -3.415 0.00 0.00 H+0 HETATM 230 H UNK 0 3.922 3.005 -3.554 0.00 0.00 H+0 HETATM 231 H UNK 0 6.442 5.582 -1.946 0.00 0.00 H+0 CONECT 1 2 117 118 119 CONECT 2 1 3 4 120 CONECT 3 2 121 122 123 CONECT 4 2 5 124 125 CONECT 5 4 6 126 127 CONECT 6 5 7 128 129 CONECT 7 6 8 130 131 CONECT 8 7 9 132 133 CONECT 9 8 10 134 135 CONECT 10 9 11 136 137 CONECT 11 10 12 138 139 CONECT 12 11 13 140 141 CONECT 13 12 14 116 142 CONECT 14 13 15 143 144 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 145 CONECT 18 17 19 23 146 CONECT 19 18 20 147 148 CONECT 20 19 21 149 150 CONECT 21 20 22 151 152 CONECT 22 21 153 154 CONECT 23 18 24 25 CONECT 24 23 CONECT 25 23 26 155 CONECT 26 25 27 33 156 CONECT 27 26 28 157 158 CONECT 28 27 29 32 CONECT 29 28 30 159 CONECT 30 29 31 CONECT 31 30 32 160 CONECT 32 31 28 161 CONECT 33 26 34 35 CONECT 34 33 CONECT 35 33 36 162 CONECT 36 35 37 40 163 CONECT 37 36 38 39 164 CONECT 38 37 165 166 167 CONECT 39 37 168 169 170 CONECT 40 36 41 42 CONECT 41 40 CONECT 42 40 43 46 CONECT 43 42 44 171 172 CONECT 44 43 45 173 174 CONECT 45 44 46 175 176 CONECT 46 45 47 42 177 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 178 CONECT 50 49 51 179 180 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 181 CONECT 54 53 55 62 182 CONECT 55 54 56 183 184 CONECT 56 55 57 185 186 CONECT 57 56 58 187 188 CONECT 58 57 59 189 CONECT 59 58 60 61 CONECT 60 59 190 191 CONECT 61 59 CONECT 62 54 63 64 CONECT 63 62 CONECT 64 62 65 192 CONECT 65 64 66 77 193 CONECT 66 65 67 194 195 CONECT 67 66 68 76 CONECT 68 67 69 196 CONECT 69 68 70 197 CONECT 70 69 71 76 CONECT 71 70 72 198 CONECT 72 71 73 199 CONECT 73 72 74 75 CONECT 74 73 200 CONECT 75 73 76 201 CONECT 76 75 67 70 CONECT 77 65 78 79 CONECT 78 77 CONECT 79 77 80 202 CONECT 80 79 81 203 204 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 205 CONECT 84 83 85 95 206 CONECT 85 84 86 207 208 CONECT 86 85 87 94 CONECT 87 86 88 209 CONECT 88 87 89 210 CONECT 89 88 90 94 CONECT 90 89 91 211 CONECT 91 90 92 212 CONECT 92 91 93 213 CONECT 93 92 94 214 CONECT 94 93 86 89 CONECT 95 84 96 97 CONECT 96 95 CONECT 97 95 98 215 CONECT 98 97 99 216 217 CONECT 99 98 100 101 CONECT 100 99 CONECT 101 99 102 218 CONECT 102 101 103 106 219 CONECT 103 102 104 105 220 CONECT 104 103 221 222 223 CONECT 105 103 224 225 226 CONECT 106 102 107 108 CONECT 107 106 CONECT 108 106 109 227 CONECT 109 108 110 114 228 CONECT 110 109 111 229 230 CONECT 111 110 112 113 CONECT 112 111 CONECT 113 111 231 CONECT 114 109 115 116 CONECT 115 114 CONECT 116 114 13 CONECT 117 1 CONECT 118 1 CONECT 119 1 CONECT 120 2 CONECT 121 3 CONECT 122 3 CONECT 123 3 CONECT 124 4 CONECT 125 4 CONECT 126 5 CONECT 127 5 CONECT 128 6 CONECT 129 6 CONECT 130 7 CONECT 131 7 CONECT 132 8 CONECT 133 8 CONECT 134 9 CONECT 135 9 CONECT 136 10 CONECT 137 10 CONECT 138 11 CONECT 139 11 CONECT 140 12 CONECT 141 12 CONECT 142 13 CONECT 143 14 CONECT 144 14 CONECT 145 17 CONECT 146 18 CONECT 147 19 CONECT 148 19 CONECT 149 20 CONECT 150 20 CONECT 151 21 CONECT 152 21 CONECT 153 22 CONECT 154 22 CONECT 155 25 CONECT 156 26 CONECT 157 27 CONECT 158 27 CONECT 159 29 CONECT 160 31 CONECT 161 32 CONECT 162 35 CONECT 163 36 CONECT 164 37 CONECT 165 38 CONECT 166 38 CONECT 167 38 CONECT 168 39 CONECT 169 39 CONECT 170 39 CONECT 171 43 CONECT 172 43 CONECT 173 44 CONECT 174 44 CONECT 175 45 CONECT 176 45 CONECT 177 46 CONECT 178 49 CONECT 179 50 CONECT 180 50 CONECT 181 53 CONECT 182 54 CONECT 183 55 CONECT 184 55 CONECT 185 56 CONECT 186 56 CONECT 187 57 CONECT 188 57 CONECT 189 58 CONECT 190 60 CONECT 191 60 CONECT 192 64 CONECT 193 65 CONECT 194 66 CONECT 195 66 CONECT 196 68 CONECT 197 69 CONECT 198 71 CONECT 199 72 CONECT 200 74 CONECT 201 75 CONECT 202 79 CONECT 203 80 CONECT 204 80 CONECT 205 83 CONECT 206 84 CONECT 207 85 CONECT 208 85 CONECT 209 87 CONECT 210 88 CONECT 211 90 CONECT 212 91 CONECT 213 92 CONECT 214 93 CONECT 215 97 CONECT 216 98 CONECT 217 98 CONECT 218 101 CONECT 219 102 CONECT 220 103 CONECT 221 104 CONECT 222 104 CONECT 223 104 CONECT 224 105 CONECT 225 105 CONECT 226 105 CONECT 227 108 CONECT 228 109 CONECT 229 110 CONECT 230 110 CONECT 231 113 MASTER 0 0 0 0 0 0 0 0 231 0 474 0 END SMILES for NP0011861 (KB425796-A)[H]OC(=O)C([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])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(OC1=O)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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C(O[H])C([H])=C12)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0011861 (KB425796-A)InChI=1S/C79H115N19O18/c1-44(2)19-12-10-8-7-9-11-13-20-51-35-63(100)90-56(23-16-28-80)72(108)94-60(33-49-39-82-43-89-49)74(110)97-69(46(5)6)77(113)98-30-18-25-62(98)75(111)88-41-64(101)91-57(24-17-29-83-79(81)115)73(109)93-59(32-48-38-85-55-27-26-50(99)34-53(48)55)71(107)86-40-65(102)92-58(31-47-37-84-54-22-15-14-21-52(47)54)70(106)87-42-66(103)96-68(45(3)4)76(112)95-61(36-67(104)105)78(114)116-51/h14-15,21-22,26-27,34,37-39,43-46,51,56-62,68-69,84-85,99H,7-13,16-20,23-25,28-33,35-36,40-42,80H2,1-6H3,(H,82,89)(H,86,107)(H,87,106)(H,88,111)(H,90,100)(H,91,101)(H,92,102)(H,93,109)(H,94,108)(H,95,112)(H,96,103)(H,97,110)(H,104,105)(H3,81,83,115)/t51-,56-,57-,58-,59-,60-,61-,62-,68-,69-/m0/s1 3D Structure for NP0011861 (KB425796-A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C79H115N19O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1618.9040 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1617.86675 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(6S,9S,15S,21S,24S,27S,31S,34S,37S,42aS)-31-(3-aminopropyl)-6-[3-(carbamoylamino)propyl]-9-[(5-hydroxy-1H-indol-3-yl)methyl]-34-[(1H-imidazol-5-yl)methyl]-15-[(1H-indol-3-yl)methyl]-27-(10-methylundecyl)-1,4,7,10,13,16,19,22,25,29,32,35,38-tridecaoxo-21,37-bis(propan-2-yl)-tetracontahydro-1H-pyrrolo[2,1-{]1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclotetracontan-24-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(6S,9S,15S,21S,24S,27S,31S,34S,37S,42aS)-31-(3-aminopropyl)-6-[3-(carbamoylamino)propyl]-9-[(5-hydroxy-1H-indol-3-yl)methyl]-34-(3H-imidazol-4-ylmethyl)-15-(1H-indol-3-ylmethyl)-21,37-diisopropyl-27-(10-methylundecyl)-1,4,7,10,13,16,19,22,25,29,32,35,38-tridecaoxo-octacosahydropyrrolo[2,1-{]1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclotetracontan-24-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCCCCCCCC1CC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC2=CNC3=C2C=C(O)C=C3)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C23)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C79H115N19O18/c1-44(2)19-12-10-8-7-9-11-13-20-51-35-63(100)90-56(23-16-28-80)72(108)94-60(33-49-39-82-43-89-49)74(110)97-69(46(5)6)77(113)98-30-18-25-62(98)75(111)88-41-64(101)91-57(24-17-29-83-79(81)115)73(109)93-59(32-48-38-85-55-27-26-50(99)34-53(48)55)71(107)86-40-65(102)92-58(31-47-37-84-54-22-15-14-21-52(47)54)70(106)87-42-66(103)96-68(45(3)4)76(112)95-61(36-67(104)105)78(114)116-51/h14-15,21-22,26-27,34,37-39,43-46,51,56-62,68-69,84-85,99H,7-13,16-20,23-25,28-33,35-36,40-42,80H2,1-6H3,(H,82,89)(H,86,107)(H,87,106)(H,88,111)(H,90,100)(H,91,101)(H,92,102)(H,93,109)(H,94,108)(H,95,112)(H,96,103)(H,97,110)(H,104,105)(H3,81,83,115)/t51?,56-,57-,58-,59-,60-,61-,62-,68-,69-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JHVZOPAAIYXZCE-LGJLPRRQSA-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 | NPA000971 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436350 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 72197741 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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