Showing NP-Card for Emerimicin III (NP0021490)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:46:20 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:29 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021490 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Emerimicin III | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Emerimicin III is found in Emericellopsis and Emericellopsis microspora. Based on a literature review very few articles have been published on (2R)-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]-2-({hydroxy[(2S,4R)-4-hydroxy-1-{2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-{[(2R)-1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-phenylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}-3-methylbutylidene]amino}ethylidene)amino]-4-methylpentylidene]amino}-2-methylpropylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl]methylidene}amino)pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021490 (Emerimicin III)
Mrv1652307042108003D
229232 0 0 0 0 999 V2000
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38151 1 0 0 0 0
38152 1 0 0 0 0
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40155 1 0 0 0 0
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42160 1 0 0 0 0
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49164 1 1 0 0 0
50165 1 0 0 0 0
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109227 1 0 0 0 0
110228 1 0 0 0 0
111229 1 0 0 0 0
M END
3D MOL for NP0021490 (Emerimicin III)
RDKit 3D
229232 0 0 0 0 0 0 0 0999 V2000
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110228 1 0
111229 1 0
M END
3D SDF for NP0021490 (Emerimicin III)
Mrv1652307042108003D
229232 0 0 0 0 999 V2000
-13.2020 -1.7305 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2996 -1.7762 -3.2855 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8847 -2.3130 -2.0846 N 0 0 0 0 0 0 0 0 0 0 0 0
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12.6133 0.1142 -0.7825 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3597 1.0600 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0171 0.7623 1.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5076 2.5175 -0.1195 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0815 3.0655 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1483 2.7252 -1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2663 3.2135 0.9384 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5922 2.8045 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0688 1.8629 0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4608 3.4200 2.1900 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0105 2.9887 3.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5272 4.9114 2.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8325 2.8480 2.0283 N 0 0 0 0 0 0 0 0 0 0 0 0
17.4420 3.0038 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8352 3.6353 -0.1668 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7628 2.4594 0.4561 C 0 0 2 0 0 0 0 0 0 0 0 0
19.8977 3.0386 1.2900 C 0 0 2 0 0 0 0 0 0 0 0 0
21.1724 2.4117 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9055 2.9662 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
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-17.4737 0.9920 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6646 1.9057 0.9165 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.8078 0.9861 1.1997 N 0 0 0 0 0 0 0 0 0 0 0 0
-19.3217 2.0306 2.0368 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.9122 1.5293 3.3397 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.9764 0.8509 4.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
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77 78 2 0 0 0 0
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80 81 1 0 0 0 0
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83 85 1 0 0 0 0
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90 91 1 0 0 0 0
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102103 1 0 0 0 0
103104 1 0 0 0 0
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5120 1 0 0 0 0
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10124 1 0 0 0 0
10125 1 0 0 0 0
12126 1 0 0 0 0
12127 1 0 0 0 0
14128 1 0 0 0 0
17129 1 1 0 0 0
18130 1 0 0 0 0
18131 1 0 0 0 0
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21134 1 0 0 0 0
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26136 1 0 0 0 0
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27139 1 0 0 0 0
27140 1 0 0 0 0
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28142 1 0 0 0 0
32143 1 0 0 0 0
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32145 1 0 0 0 0
33146 1 0 0 0 0
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34149 1 0 0 0 0
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39153 1 6 0 0 0
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40155 1 0 0 0 0
40156 1 0 0 0 0
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41158 1 0 0 0 0
41159 1 0 0 0 0
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104222 1 0 0 0 0
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105224 1 0 0 0 0
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108226 1 0 0 0 0
109227 1 0 0 0 0
110228 1 0 0 0 0
111229 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021490
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)[C@](N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([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])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C76H118N16O19/c1-19-76(18,70(111)92-39-49(96)35-53(92)62(103)79-43(6)58(99)81-47(40-93)33-45-26-22-20-23-27-45)87-59(100)50(30-31-55(77)97)83-63(104)54-36-48(95)38-91(54)69(110)75(16,17)90-67(108)73(12,13)85-60(101)51(32-41(2)3)82-56(98)37-78-64(105)57(42(4)5)84-65(106)71(8,9)88-68(109)74(14,15)89-66(107)72(10,11)86-61(102)52(80-44(7)94)34-46-28-24-21-25-29-46/h20-29,41-43,47-54,57,93,95-96H,19,30-40H2,1-18H3,(H2,77,97)(H,78,105)(H,79,103)(H,80,94)(H,81,99)(H,82,98)(H,83,104)(H,84,106)(H,85,101)(H,86,102)(H,87,100)(H,88,109)(H,89,107)(H,90,108)/t43-,47-,48+,49-,50+,51-,52-,53+,54-,57+,76-/m0/s1
> <INCHI_KEY>
XGVDUVYDSSWAQF-JPVWLDROSA-N
> <FORMULA>
C76H118N16O19
> <MOLECULAR_WEIGHT>
1559.873
> <EXACT_MASS>
1558.875915644
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
229
> <JCHEM_AVERAGE_POLARIZABILITY>
167.8856622700166
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-{[(2S,4R)-1-(2-{2-[(2S)-2-{2-[(2R)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
> <JCHEM_LOGP>
-3.4969510200000014
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.75715834246565
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.384016478405423
> <JCHEM_POLAR_SURFACE_AREA>
522.6999999999997
> <JCHEM_REFRACTIVITY>
403.0810000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S,4R)-1-(2-{2-[(2S)-2-{2-[(2R)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021490 (Emerimicin III)
RDKit 3D
229232 0 0 0 0 0 0 0 0999 V2000
-13.2020 -1.7305 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7197 -1.4909 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7557 -0.0014 -1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2176 0.9648 3.7058 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0230 1.7244 4.8662 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1958 1.3778 2.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2676 0.2705 2.6263 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8673 0.4121 2.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5432 1.5275 1.7676 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3817 -0.1181 0.4570 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5924 1.3462 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 -0.3451 1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8517 -0.9380 -0.6230 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1867 -1.0638 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5669 -1.9696 -2.1696 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.9293 -3.7584 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6238 -4.8537 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0360 -2.0432 -2.2409 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8409 -1.6677 -3.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3080 -1.2030 -4.3360 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2996 -1.7762 -3.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8847 -2.3130 -2.0846 N 0 0 0 0 0 0 0 0 0 0 0 0
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8.9677 -3.0040 -0.7095 C 0 0 2 0 0 0 0 0 0 0 0 0
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12.3597 1.0600 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0171 0.7623 1.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5076 2.5175 -0.1195 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0815 3.0655 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1483 2.7252 -1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2663 3.2135 0.9384 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5922 2.8045 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0688 1.8629 0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4608 3.4200 2.1900 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0105 2.9887 3.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5272 4.9114 2.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8325 2.8480 2.0283 N 0 0 0 0 0 0 0 0 0 0 0 0
17.4420 3.0038 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8352 3.6353 -0.1668 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7628 2.4594 0.4561 C 0 0 2 0 0 0 0 0 0 0 0 0
19.8977 3.0386 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1724 2.4117 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9055 2.9662 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0899 2.3911 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5463 1.2316 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8143 0.6746 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6190 1.2668 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0535 2.6675 -0.9682 N 0 0 0 0 0 0 0 0 0 0 0 0
19.1721 1.5606 -1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4570 1.7825 -3.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0218 0.4158 -1.3992 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7495 -4.4456 -0.4520 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2930 -4.7888 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2401 -5.3092 -1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9956 0.2864 -1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3349 1.2429 -0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1391 0.7145 -1.7799 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.5847 2.1510 -1.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0635 2.4288 -3.1344 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1297 3.1795 -3.8538 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2471 1.0942 -3.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0896 0.0766 -2.6223 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.4055 -0.1245 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3909 -0.5155 -2.7645 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.6960 0.0747 -0.6616 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.0622 -0.1559 -0.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.0556 -1.4331 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.4737 0.9920 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6646 1.9057 0.9165 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.8078 0.9861 1.1997 N 0 0 0 0 0 0 0 0 0 0 0 0
-19.3217 2.0306 2.0368 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.9122 1.5293 3.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9764 0.8509 4.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.2444 2.9910 1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.4373 2.3864 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.6250 2.1631 1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.6941 1.5959 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1684 0.1046 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0941 1.4112 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2821 1.8676 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5520 -5.1210 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3564 -2.7830 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8291 -3.6710 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2161 -4.5599 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4762 -5.9220 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4403 -2.4282 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021490 (Emerimicin III)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 -13.202 -1.730 0.633 0.00 0.00 C+0 HETATM 2 C UNK 0 -11.720 -1.491 0.428 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.397 -1.057 -1.018 0.00 0.00 C+0 HETATM 4 C UNK 0 -11.800 -2.087 -1.985 0.00 0.00 C+0 HETATM 5 N UNK 0 -9.941 -0.804 -1.108 0.00 0.00 N+0 HETATM 6 C UNK 0 -8.957 -1.426 -0.361 0.00 0.00 C+0 HETATM 7 O UNK 0 -9.210 -2.245 0.529 0.00 0.00 O+0 HETATM 8 C UNK 0 -7.482 -1.153 -0.565 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.198 -0.303 -1.722 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.756 -0.001 -1.995 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.601 0.870 -3.207 0.00 0.00 C+0 HETATM 12 N UNK 0 -4.250 1.270 -3.515 0.00 0.00 N+0 HETATM 13 O UNK 0 -6.572 1.223 -3.897 0.00 0.00 O+0 HETATM 14 N UNK 0 -6.786 -0.797 0.620 0.00 0.00 N+0 HETATM 15 C UNK 0 -6.732 -1.495 1.836 0.00 0.00 C+0 HETATM 16 O UNK 0 -7.315 -2.607 2.047 0.00 0.00 O+0 HETATM 17 C UNK 0 -5.953 -0.919 2.995 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.945 -0.462 4.056 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.218 0.965 3.706 0.00 0.00 C+0 HETATM 20 O UNK 0 -7.023 1.724 4.866 0.00 0.00 O+0 HETATM 21 C UNK 0 -6.196 1.378 2.680 0.00 0.00 C+0 HETATM 22 N UNK 0 -5.268 0.271 2.626 0.00 0.00 N+0 HETATM 23 C UNK 0 -3.867 0.412 2.231 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.543 1.528 1.768 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.946 -0.711 2.404 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.967 -1.075 3.888 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.421 -1.885 1.535 0.00 0.00 C+0 HETATM 28 N UNK 0 -1.585 -0.490 1.997 0.00 0.00 N+0 HETATM 29 C UNK 0 -1.090 -0.328 0.683 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.890 -0.370 -0.270 0.00 0.00 O+0 HETATM 31 C UNK 0 0.382 -0.118 0.457 0.00 0.00 C+0 HETATM 32 C UNK 0 0.592 1.346 0.063 0.00 0.00 C+0 HETATM 33 C UNK 0 1.085 -0.345 1.759 0.00 0.00 C+0 HETATM 34 N UNK 0 0.852 -0.938 -0.623 0.00 0.00 N+0 HETATM 35 C UNK 0 2.187 -1.064 -1.047 0.00 0.00 C+0 HETATM 36 O UNK 0 3.085 -0.399 -0.459 0.00 0.00 O+0 HETATM 37 C UNK 0 2.567 -1.970 -2.170 0.00 0.00 C+0 HETATM 38 C UNK 0 1.963 -3.319 -2.115 0.00 0.00 C+0 HETATM 39 C UNK 0 2.257 -4.212 -0.990 0.00 0.00 C+0 HETATM 40 C UNK 0 1.929 -3.758 0.383 0.00 0.00 C+0 HETATM 41 C UNK 0 3.624 -4.854 -0.993 0.00 0.00 C+0 HETATM 42 N UNK 0 4.036 -2.043 -2.241 0.00 0.00 N+0 HETATM 43 C UNK 0 4.841 -1.668 -3.293 0.00 0.00 C+0 HETATM 44 O UNK 0 4.308 -1.203 -4.336 0.00 0.00 O+0 HETATM 45 C UNK 0 6.300 -1.776 -3.285 0.00 0.00 C+0 HETATM 46 N UNK 0 6.885 -2.313 -2.085 0.00 0.00 N+0 HETATM 47 C UNK 0 8.265 -2.463 -1.908 0.00 0.00 C+0 HETATM 48 O UNK 0 9.026 -2.093 -2.873 0.00 0.00 O+0 HETATM 49 C UNK 0 8.968 -3.004 -0.710 0.00 0.00 C+0 HETATM 50 N UNK 0 10.416 -2.783 -0.890 0.00 0.00 N+0 HETATM 51 C UNK 0 11.037 -1.616 -0.364 0.00 0.00 C+0 HETATM 52 O UNK 0 10.273 -0.818 0.283 0.00 0.00 O+0 HETATM 53 C UNK 0 12.476 -1.310 -0.547 0.00 0.00 C+0 HETATM 54 C UNK 0 13.146 -2.073 -1.639 0.00 0.00 C+0 HETATM 55 C UNK 0 13.250 -1.617 0.743 0.00 0.00 C+0 HETATM 56 N UNK 0 12.613 0.114 -0.783 0.00 0.00 N+0 HETATM 57 C UNK 0 12.360 1.060 0.220 0.00 0.00 C+0 HETATM 58 O UNK 0 12.017 0.762 1.393 0.00 0.00 O+0 HETATM 59 C UNK 0 12.508 2.518 -0.120 0.00 0.00 C+0 HETATM 60 C UNK 0 11.082 3.066 -0.056 0.00 0.00 C+0 HETATM 61 C UNK 0 13.148 2.725 -1.448 0.00 0.00 C+0 HETATM 62 N UNK 0 13.266 3.213 0.938 0.00 0.00 N+0 HETATM 63 C UNK 0 14.592 2.805 1.178 0.00 0.00 C+0 HETATM 64 O UNK 0 15.069 1.863 0.488 0.00 0.00 O+0 HETATM 65 C UNK 0 15.461 3.420 2.190 0.00 0.00 C+0 HETATM 66 C UNK 0 15.011 2.989 3.590 0.00 0.00 C+0 HETATM 67 C UNK 0 15.527 4.911 2.159 0.00 0.00 C+0 HETATM 68 N UNK 0 16.832 2.848 2.028 0.00 0.00 N+0 HETATM 69 C UNK 0 17.442 3.004 0.766 0.00 0.00 C+0 HETATM 70 O UNK 0 16.835 3.635 -0.167 0.00 0.00 O+0 HETATM 71 C UNK 0 18.763 2.459 0.456 0.00 0.00 C+0 HETATM 72 C UNK 0 19.898 3.039 1.290 0.00 0.00 C+0 HETATM 73 C UNK 0 21.172 2.412 0.872 0.00 0.00 C+0 HETATM 74 C UNK 0 21.906 2.966 -0.137 0.00 0.00 C+0 HETATM 75 C UNK 0 23.090 2.391 -0.572 0.00 0.00 C+0 HETATM 76 C UNK 0 23.546 1.232 0.027 0.00 0.00 C+0 HETATM 77 C UNK 0 22.814 0.675 1.037 0.00 0.00 C+0 HETATM 78 C UNK 0 21.619 1.267 1.465 0.00 0.00 C+0 HETATM 79 N UNK 0 19.053 2.668 -0.968 0.00 0.00 N+0 HETATM 80 C UNK 0 19.172 1.561 -1.868 0.00 0.00 C+0 HETATM 81 C UNK 0 19.457 1.783 -3.279 0.00 0.00 C+0 HETATM 82 O UNK 0 19.022 0.416 -1.399 0.00 0.00 O+0 HETATM 83 C UNK 0 8.749 -4.446 -0.452 0.00 0.00 C+0 HETATM 84 C UNK 0 7.293 -4.789 -0.204 0.00 0.00 C+0 HETATM 85 C UNK 0 9.240 -5.309 -1.625 0.00 0.00 C+0 HETATM 86 C UNK 0 -11.996 0.286 -1.131 0.00 0.00 C+0 HETATM 87 O UNK 0 -11.335 1.243 -0.513 0.00 0.00 O+0 HETATM 88 N UNK 0 -13.139 0.715 -1.780 0.00 0.00 N+0 HETATM 89 C UNK 0 -13.585 2.151 -1.736 0.00 0.00 C+0 HETATM 90 C UNK 0 -14.063 2.429 -3.134 0.00 0.00 C+0 HETATM 91 O UNK 0 -13.130 3.180 -3.854 0.00 0.00 O+0 HETATM 92 C UNK 0 -14.247 1.094 -3.804 0.00 0.00 C+0 HETATM 93 C UNK 0 -14.090 0.077 -2.622 0.00 0.00 C+0 HETATM 94 C UNK 0 -15.406 -0.125 -2.019 0.00 0.00 C+0 HETATM 95 O UNK 0 -16.391 -0.516 -2.765 0.00 0.00 O+0 HETATM 96 N UNK 0 -15.696 0.075 -0.662 0.00 0.00 N+0 HETATM 97 C UNK 0 -17.062 -0.156 -0.153 0.00 0.00 C+0 HETATM 98 C UNK 0 -17.056 -1.433 0.671 0.00 0.00 C+0 HETATM 99 C UNK 0 -17.474 0.992 0.689 0.00 0.00 C+0 HETATM 100 O UNK 0 -16.665 1.906 0.917 0.00 0.00 O+0 HETATM 101 N UNK 0 -18.808 0.986 1.200 0.00 0.00 N+0 HETATM 102 C UNK 0 -19.322 2.031 2.037 0.00 0.00 C+0 HETATM 103 C UNK 0 -19.912 1.529 3.340 0.00 0.00 C+0 HETATM 104 O UNK 0 -18.976 0.851 4.114 0.00 0.00 O+0 HETATM 105 C UNK 0 -20.244 2.991 1.334 0.00 0.00 C+0 HETATM 106 C UNK 0 -21.437 2.386 0.743 0.00 0.00 C+0 HETATM 107 C UNK 0 -22.625 2.163 1.367 0.00 0.00 C+0 HETATM 108 C UNK 0 -23.694 1.596 0.715 0.00 0.00 C+0 HETATM 109 C UNK 0 -23.593 1.231 -0.616 0.00 0.00 C+0 HETATM 110 C UNK 0 -22.409 1.446 -1.271 0.00 0.00 C+0 HETATM 111 C UNK 0 -21.361 2.011 -0.598 0.00 0.00 C+0 HETATM 112 H UNK 0 -13.378 -2.713 1.164 0.00 0.00 H+0 HETATM 113 H UNK 0 -13.750 -1.734 -0.309 0.00 0.00 H+0 HETATM 114 H UNK 0 -13.607 -0.976 1.335 0.00 0.00 H+0 HETATM 115 H UNK 0 -11.372 -0.719 1.103 0.00 0.00 H+0 HETATM 116 H UNK 0 -11.240 -2.493 0.535 0.00 0.00 H+0 HETATM 117 H UNK 0 -12.790 -2.526 -1.888 0.00 0.00 H+0 HETATM 118 H UNK 0 -11.608 -1.757 -3.050 0.00 0.00 H+0 HETATM 119 H UNK 0 -11.087 -2.984 -1.909 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.656 -0.089 -1.818 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.112 -2.235 -0.781 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.701 -0.731 -2.630 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.687 0.710 -1.536 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.250 -0.989 -2.198 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.231 0.465 -1.160 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.800 1.936 -2.853 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.715 0.948 -4.335 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.168 0.105 0.583 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.317 -1.733 3.422 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.363 -0.534 5.025 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.849 -1.093 4.089 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.266 1.099 3.350 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.040 1.830 5.047 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.722 1.668 1.784 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.622 2.293 3.091 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.112 -2.150 4.040 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.692 -0.501 4.478 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.962 -0.746 4.318 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.544 -2.283 0.912 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.133 -1.554 0.759 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.726 -2.752 2.120 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.880 -0.448 2.786 0.00 0.00 H+0 HETATM 143 H UNK 0 1.094 1.411 -0.925 0.00 0.00 H+0 HETATM 144 H UNK 0 1.282 1.868 0.771 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.354 1.888 0.110 0.00 0.00 H+0 HETATM 146 H UNK 0 0.888 0.426 2.506 0.00 0.00 H+0 HETATM 147 H UNK 0 0.832 -1.340 2.221 0.00 0.00 H+0 HETATM 148 H UNK 0 2.205 -0.406 1.646 0.00 0.00 H+0 HETATM 149 H UNK 0 0.133 -1.515 -1.159 0.00 0.00 H+0 HETATM 150 H UNK 0 2.239 -1.478 -3.101 0.00 0.00 H+0 HETATM 151 H UNK 0 2.306 -3.856 -3.054 0.00 0.00 H+0 HETATM 152 H UNK 0 0.861 -3.186 -2.314 0.00 0.00 H+0 HETATM 153 H UNK 0 1.552 -5.121 -1.156 0.00 0.00 H+0 HETATM 154 H UNK 0 2.356 -2.783 0.683 0.00 0.00 H+0 HETATM 155 H UNK 0 0.829 -3.671 0.482 0.00 0.00 H+0 HETATM 156 H UNK 0 2.216 -4.560 1.134 0.00 0.00 H+0 HETATM 157 H UNK 0 4.086 -4.892 -1.982 0.00 0.00 H+0 HETATM 158 H UNK 0 4.300 -4.436 -0.192 0.00 0.00 H+0 HETATM 159 H UNK 0 3.476 -5.922 -0.628 0.00 0.00 H+0 HETATM 160 H UNK 0 4.440 -2.428 -1.358 0.00 0.00 H+0 HETATM 161 H UNK 0 6.749 -0.757 -3.418 0.00 0.00 H+0 HETATM 162 H UNK 0 6.674 -2.394 -4.142 0.00 0.00 H+0 HETATM 163 H UNK 0 6.283 -2.603 -1.287 0.00 0.00 H+0 HETATM 164 H UNK 0 8.688 -2.381 0.164 0.00 0.00 H+0 HETATM 165 H UNK 0 11.040 -3.443 -1.391 0.00 0.00 H+0 HETATM 166 H UNK 0 14.254 -1.898 -1.511 0.00 0.00 H+0 HETATM 167 H UNK 0 12.849 -1.771 -2.652 0.00 0.00 H+0 HETATM 168 H UNK 0 13.043 -3.174 -1.463 0.00 0.00 H+0 HETATM 169 H UNK 0 13.806 -2.585 0.646 0.00 0.00 H+0 HETATM 170 H UNK 0 14.011 -0.812 0.848 0.00 0.00 H+0 HETATM 171 H UNK 0 12.567 -1.583 1.614 0.00 0.00 H+0 HETATM 172 H UNK 0 12.908 0.430 -1.743 0.00 0.00 H+0 HETATM 173 H UNK 0 10.472 2.514 -0.807 0.00 0.00 H+0 HETATM 174 H UNK 0 10.700 2.756 0.939 0.00 0.00 H+0 HETATM 175 H UNK 0 11.058 4.145 -0.182 0.00 0.00 H+0 HETATM 176 H UNK 0 14.039 2.078 -1.537 0.00 0.00 H+0 HETATM 177 H UNK 0 13.436 3.781 -1.617 0.00 0.00 H+0 HETATM 178 H UNK 0 12.425 2.386 -2.248 0.00 0.00 H+0 HETATM 179 H UNK 0 12.799 3.970 1.467 0.00 0.00 H+0 HETATM 180 H UNK 0 15.076 1.865 3.661 0.00 0.00 H+0 HETATM 181 H UNK 0 13.953 3.295 3.741 0.00 0.00 H+0 HETATM 182 H UNK 0 15.655 3.459 4.340 0.00 0.00 H+0 HETATM 183 H UNK 0 16.027 5.320 1.243 0.00 0.00 H+0 HETATM 184 H UNK 0 16.118 5.250 3.041 0.00 0.00 H+0 HETATM 185 H UNK 0 14.490 5.310 2.256 0.00 0.00 H+0 HETATM 186 H UNK 0 17.302 2.370 2.808 0.00 0.00 H+0 HETATM 187 H UNK 0 18.773 1.340 0.590 0.00 0.00 H+0 HETATM 188 H UNK 0 19.728 2.825 2.348 0.00 0.00 H+0 HETATM 189 H UNK 0 19.880 4.132 1.137 0.00 0.00 H+0 HETATM 190 H UNK 0 21.553 3.882 -0.604 0.00 0.00 H+0 HETATM 191 H UNK 0 23.658 2.829 -1.365 0.00 0.00 H+0 HETATM 192 H UNK 0 24.483 0.756 -0.310 0.00 0.00 H+0 HETATM 193 H UNK 0 23.159 -0.228 1.507 0.00 0.00 H+0 HETATM 194 H UNK 0 21.079 0.816 2.253 0.00 0.00 H+0 HETATM 195 H UNK 0 19.177 3.613 -1.310 0.00 0.00 H+0 HETATM 196 H UNK 0 20.506 1.444 -3.537 0.00 0.00 H+0 HETATM 197 H UNK 0 18.747 1.282 -3.986 0.00 0.00 H+0 HETATM 198 H UNK 0 19.462 2.869 -3.485 0.00 0.00 H+0 HETATM 199 H UNK 0 9.288 -4.808 0.451 0.00 0.00 H+0 HETATM 200 H UNK 0 6.800 -4.065 0.456 0.00 0.00 H+0 HETATM 201 H UNK 0 6.723 -4.904 -1.135 0.00 0.00 H+0 HETATM 202 H UNK 0 7.212 -5.785 0.334 0.00 0.00 H+0 HETATM 203 H UNK 0 9.888 -6.100 -1.247 0.00 0.00 H+0 HETATM 204 H UNK 0 8.338 -5.734 -2.148 0.00 0.00 H+0 HETATM 205 H UNK 0 9.815 -4.668 -2.313 0.00 0.00 H+0 HETATM 206 H UNK 0 -14.400 2.301 -1.025 0.00 0.00 H+0 HETATM 207 H UNK 0 -12.713 2.789 -1.523 0.00 0.00 H+0 HETATM 208 H UNK 0 -15.056 2.935 -3.106 0.00 0.00 H+0 HETATM 209 H UNK 0 -12.458 3.488 -3.192 0.00 0.00 H+0 HETATM 210 H UNK 0 -15.258 0.931 -4.218 0.00 0.00 H+0 HETATM 211 H UNK 0 -13.499 0.883 -4.570 0.00 0.00 H+0 HETATM 212 H UNK 0 -13.739 -0.835 -3.129 0.00 0.00 H+0 HETATM 213 H UNK 0 -15.002 0.380 0.030 0.00 0.00 H+0 HETATM 214 H UNK 0 -17.694 -0.358 -1.020 0.00 0.00 H+0 HETATM 215 H UNK 0 -16.073 -1.916 0.613 0.00 0.00 H+0 HETATM 216 H UNK 0 -17.266 -1.234 1.748 0.00 0.00 H+0 HETATM 217 H UNK 0 -17.800 -2.182 0.329 0.00 0.00 H+0 HETATM 218 H UNK 0 -19.450 0.196 0.959 0.00 0.00 H+0 HETATM 219 H UNK 0 -18.430 2.663 2.330 0.00 0.00 H+0 HETATM 220 H UNK 0 -20.848 0.948 3.198 0.00 0.00 H+0 HETATM 221 H UNK 0 -20.233 2.407 3.977 0.00 0.00 H+0 HETATM 222 H UNK 0 -18.129 0.807 3.630 0.00 0.00 H+0 HETATM 223 H UNK 0 -20.582 3.717 2.109 0.00 0.00 H+0 HETATM 224 H UNK 0 -19.625 3.576 0.616 0.00 0.00 H+0 HETATM 225 H UNK 0 -22.725 2.438 2.397 0.00 0.00 H+0 HETATM 226 H UNK 0 -24.623 1.426 1.236 0.00 0.00 H+0 HETATM 227 H UNK 0 -24.434 0.783 -1.167 0.00 0.00 H+0 HETATM 228 H UNK 0 -22.322 1.161 -2.307 0.00 0.00 H+0 HETATM 229 H UNK 0 -20.452 2.169 -1.161 0.00 0.00 H+0 CONECT 1 2 112 113 114 CONECT 2 1 3 115 116 CONECT 3 2 4 5 86 CONECT 4 3 117 118 119 CONECT 5 3 6 120 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 14 121 CONECT 9 8 10 122 123 CONECT 10 9 11 124 125 CONECT 11 10 12 13 CONECT 12 11 126 127 CONECT 13 11 CONECT 14 8 15 128 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 129 CONECT 18 17 19 130 131 CONECT 19 18 20 21 132 CONECT 20 19 133 CONECT 21 19 22 134 135 CONECT 22 21 23 17 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 28 CONECT 26 25 136 137 138 CONECT 27 25 139 140 141 CONECT 28 25 29 142 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 34 CONECT 32 31 143 144 145 CONECT 33 31 146 147 148 CONECT 34 31 35 149 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 42 150 CONECT 38 37 39 151 152 CONECT 39 38 40 41 153 CONECT 40 39 154 155 156 CONECT 41 39 157 158 159 CONECT 42 37 43 160 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 161 162 CONECT 46 45 47 163 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 83 164 CONECT 50 49 51 165 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 55 56 CONECT 54 53 166 167 168 CONECT 55 53 169 170 171 CONECT 56 53 57 172 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 61 62 CONECT 60 59 173 174 175 CONECT 61 59 176 177 178 CONECT 62 59 63 179 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 67 68 CONECT 66 65 180 181 182 CONECT 67 65 183 184 185 CONECT 68 65 69 186 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 79 187 CONECT 72 71 73 188 189 CONECT 73 72 74 78 CONECT 74 73 75 190 CONECT 75 74 76 191 CONECT 76 75 77 192 CONECT 77 76 78 193 CONECT 78 77 73 194 CONECT 79 71 80 195 CONECT 80 79 81 82 CONECT 81 80 196 197 198 CONECT 82 80 CONECT 83 49 84 85 199 CONECT 84 83 200 201 202 CONECT 85 83 203 204 205 CONECT 86 3 87 88 CONECT 87 86 CONECT 88 86 89 93 CONECT 89 88 90 206 207 CONECT 90 89 91 92 208 CONECT 91 90 209 CONECT 92 90 93 210 211 CONECT 93 92 94 88 212 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 213 CONECT 97 96 98 99 214 CONECT 98 97 215 216 217 CONECT 99 97 100 101 CONECT 100 99 CONECT 101 99 102 218 CONECT 102 101 103 105 219 CONECT 103 102 104 220 221 CONECT 104 103 222 CONECT 105 102 106 223 224 CONECT 106 105 107 111 CONECT 107 106 108 225 CONECT 108 107 109 226 CONECT 109 108 110 227 CONECT 110 109 111 228 CONECT 111 110 106 229 CONECT 112 1 CONECT 113 1 CONECT 114 1 CONECT 115 2 CONECT 116 2 CONECT 117 4 CONECT 118 4 CONECT 119 4 CONECT 120 5 CONECT 121 8 CONECT 122 9 CONECT 123 9 CONECT 124 10 CONECT 125 10 CONECT 126 12 CONECT 127 12 CONECT 128 14 CONECT 129 17 CONECT 130 18 CONECT 131 18 CONECT 132 19 CONECT 133 20 CONECT 134 21 CONECT 135 21 CONECT 136 26 CONECT 137 26 CONECT 138 26 CONECT 139 27 CONECT 140 27 CONECT 141 27 CONECT 142 28 CONECT 143 32 CONECT 144 32 CONECT 145 32 CONECT 146 33 CONECT 147 33 CONECT 148 33 CONECT 149 34 CONECT 150 37 CONECT 151 38 CONECT 152 38 CONECT 153 39 CONECT 154 40 CONECT 155 40 CONECT 156 40 CONECT 157 41 CONECT 158 41 CONECT 159 41 CONECT 160 42 CONECT 161 45 CONECT 162 45 CONECT 163 46 CONECT 164 49 CONECT 165 50 CONECT 166 54 CONECT 167 54 CONECT 168 54 CONECT 169 55 CONECT 170 55 CONECT 171 55 CONECT 172 56 CONECT 173 60 CONECT 174 60 CONECT 175 60 CONECT 176 61 CONECT 177 61 CONECT 178 61 CONECT 179 62 CONECT 180 66 CONECT 181 66 CONECT 182 66 CONECT 183 67 CONECT 184 67 CONECT 185 67 CONECT 186 68 CONECT 187 71 CONECT 188 72 CONECT 189 72 CONECT 190 74 CONECT 191 75 CONECT 192 76 CONECT 193 77 CONECT 194 78 CONECT 195 79 CONECT 196 81 CONECT 197 81 CONECT 198 81 CONECT 199 83 CONECT 200 84 CONECT 201 84 CONECT 202 84 CONECT 203 85 CONECT 204 85 CONECT 205 85 CONECT 206 89 CONECT 207 89 CONECT 208 90 CONECT 209 91 CONECT 210 92 CONECT 211 92 CONECT 212 93 CONECT 213 96 CONECT 214 97 CONECT 215 98 CONECT 216 98 CONECT 217 98 CONECT 218 101 CONECT 219 102 CONECT 220 103 CONECT 221 103 CONECT 222 104 CONECT 223 105 CONECT 224 105 CONECT 225 107 CONECT 226 108 CONECT 227 109 CONECT 228 110 CONECT 229 111 MASTER 0 0 0 0 0 0 0 0 229 0 464 0 END SMILES for NP0021490 (Emerimicin III)[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)[C@](N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([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])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0021490 (Emerimicin III)InChI=1S/C76H118N16O19/c1-19-76(18,70(111)92-39-49(96)35-53(92)62(103)79-43(6)58(99)81-47(40-93)33-45-26-22-20-23-27-45)87-59(100)50(30-31-55(77)97)83-63(104)54-36-48(95)38-91(54)69(110)75(16,17)90-67(108)73(12,13)85-60(101)51(32-41(2)3)82-56(98)37-78-64(105)57(42(4)5)84-65(106)71(8,9)88-68(109)74(14,15)89-66(107)72(10,11)86-61(102)52(80-44(7)94)34-46-28-24-21-25-29-46/h20-29,41-43,47-54,57,93,95-96H,19,30-40H2,1-18H3,(H2,77,97)(H,78,105)(H,79,103)(H,80,94)(H,81,99)(H,82,98)(H,83,104)(H,84,106)(H,85,101)(H,86,102)(H,87,100)(H,88,109)(H,89,107)(H,90,108)/t43-,47-,48+,49-,50+,51-,52-,53+,54-,57+,76-/m0/s1 3D Structure for NP0021490 (Emerimicin III) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C76H118N16O19 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1559.8730 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1558.87592 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-{[(2S,4R)-1-(2-{2-[(2S)-2-{2-[(2R)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-{[(2S,4R)-1-(2-{2-[(2S)-2-{2-[(2R)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@](C)(NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(C)=O)C(C)C)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CO)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H118N16O19/c1-19-76(18,70(111)92-39-49(96)35-53(92)62(103)79-43(6)58(99)81-47(40-93)33-45-26-22-20-23-27-45)87-59(100)50(30-31-55(77)97)83-63(104)54-36-48(95)38-91(54)69(110)75(16,17)90-67(108)73(12,13)85-60(101)51(32-41(2)3)82-56(98)37-78-64(105)57(42(4)5)84-65(106)71(8,9)88-68(109)74(14,15)89-66(107)72(10,11)86-61(102)52(80-44(7)94)34-46-28-24-21-25-29-46/h20-29,41-43,47-54,57,93,95-96H,19,30-40H2,1-18H3,(H2,77,97)(H,78,105)(H,79,103)(H,80,94)(H,81,99)(H,82,98)(H,83,104)(H,84,106)(H,85,101)(H,86,102)(H,87,100)(H,88,109)(H,89,107)(H,90,108)/t43-,47-,48+,49-,50+,51-,52-,53+,54-,57+,76-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XGVDUVYDSSWAQF-JPVWLDROSA-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 | NPA021444 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443305 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589343 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
