Showing NP-Card for Chilenopeptin B (NP0015249)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 00:25:32 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:19:27 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015249 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chilenopeptin B | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Chilenopeptin B is found in Sepedonium. Chilenopeptin B was first documented in 2016 (PMID: 26953507). Based on a literature review very few articles have been published on Chilenopeptin B. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0015249 (Chilenopeptin B)
Mrv1652307042107093D
237239 0 0 0 0 999 V2000
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113236 1 0 0 0 0
114237 1 0 0 0 0
M END
3D MOL for NP0015249 (Chilenopeptin B)
RDKit 3D
237239 0 0 0 0 0 0 0 0999 V2000
-7.4790 -3.4677 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
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109110 2 0
110111 1 0
111112 2 0
112113 1 0
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10125 1 0
11126 1 1
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20134 1 0
21135 1 0
22136 1 0
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112235 1 0
113236 1 0
114237 1 0
M END
3D SDF for NP0015249 (Chilenopeptin B)
Mrv1652307042107093D
237239 0 0 0 0 999 V2000
-7.4790 -3.4677 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0599 -4.8460 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0805 -7.0921 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0362 -5.5132 3.9240 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9351 -5.5752 3.5767 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5370 -6.9731 4.7355 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6083 -6.0890 4.4522 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.7097 -5.1848 5.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6260 0.1816 0.7452 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4241 0.0346 2.2761 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6507 1.1572 2.8581 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2738 1.1750 2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3901 0.8716 4.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3954 1.4121 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6136 1.4324 0.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8523 2.5965 -0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5591 3.8206 -0.2218 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0303 4.5082 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8254 3.4961 -1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8085 4.7758 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7066 4.3934 -1.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.5067 6.9672 -2.2687 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.1241 7.2656 -1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1898 5.3569 -3.8034 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9274 7.0390 -4.7582 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9241 6.6328 -6.1330 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0377 5.6091 -6.4086 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4034 6.1368 -6.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3912 5.0396 -6.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7848 5.1863 -6.1857 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9712 3.9292 -6.8077 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6872 6.0812 -6.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6894 5.9473 -5.9123 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5872 5.6883 -8.0166 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3216 5.1150 -8.5091 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1607 6.0236 -8.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5123 4.9501 -10.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1439 3.7468 -7.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1685 3.0003 -8.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2579 4.5204 1.3464 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4061 5.9158 1.8617 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4743 6.1367 2.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9477 2.5873 3.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
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102103 2 0 0 0 0
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105106 1 0 0 0 0
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108109 1 0 0 0 0
109110 2 0 0 0 0
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111112 2 0 0 0 0
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113114 2 0 0 0 0
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10125 1 0 0 0 0
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20134 1 0 0 0 0
21135 1 0 0 0 0
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30143 1 0 0 0 0
30144 1 0 0 0 0
30145 1 0 0 0 0
34146 1 0 0 0 0
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35148 1 0 0 0 0
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36150 1 0 0 0 0
36151 1 0 0 0 0
37152 1 1 0 0 0
40153 1 0 0 0 0
41154 1 6 0 0 0
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42156 1 0 0 0 0
43157 1 1 0 0 0
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44159 1 0 0 0 0
44160 1 0 0 0 0
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45162 1 0 0 0 0
45163 1 0 0 0 0
48164 1 0 0 0 0
50165 1 0 0 0 0
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51168 1 0 0 0 0
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60178 1 0 0 0 0
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108232 1 0 0 0 0
110233 1 0 0 0 0
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112235 1 0 0 0 0
113236 1 0 0 0 0
114237 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015249
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[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])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C78H123N17O19/c1-43(2)37-51(58(101)81-48(41-96)39-46-27-22-20-23-28-46)86-66(109)73(8,9)89-60(103)49(32-34-56(79)99)84-67(110)74(10,11)93-69(112)76(14,15)90-61(104)50(33-35-57(80)100)85-68(111)75(12,13)94-70(113)77(16,17)91-62(105)52(38-44(3)4)83-64(107)55-31-26-36-95(55)71(114)78(18,19)92-63(106)53(40-47-29-24-21-25-30-47)82-59(102)54(42-97)87-65(108)72(6,7)88-45(5)98/h20-25,27-30,43-44,48-55,96-97H,26,31-42H2,1-19H3,(H2,79,99)(H2,80,100)(H,81,101)(H,82,102)(H,83,107)(H,84,110)(H,85,111)(H,86,109)(H,87,108)(H,88,98)(H,89,103)(H,90,104)(H,91,105)(H,92,106)(H,93,112)(H,94,113)/t48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
> <INCHI_KEY>
GGJKCRSWXDHWST-SDBIROSVSA-N
> <FORMULA>
C78H123N17O19
> <MOLECULAR_WEIGHT>
1602.942
> <EXACT_MASS>
1601.918114809
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
237
> <JCHEM_AVERAGE_POLARIZABILITY>
170.80854490521224
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-{1-[(1-{[(1S)-3-carbamoyl-1-[(1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}-2-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]-3-phenylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)pentanediamide
> <JCHEM_LOGP>
-2.8356019886666686
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.713082288267987
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.329348197661766
> <JCHEM_POLAR_SURFACE_AREA>
554.3499999999998
> <JCHEM_REFRACTIVITY>
416.2736000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-{1-[(1-{[(1S)-3-carbamoyl-1-[(1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}-2-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]-3-phenylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015249 (Chilenopeptin B)
RDKit 3D
237239 0 0 0 0 0 0 0 0999 V2000
-7.4790 -3.4677 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0599 -4.8460 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5878 -5.7926 -0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1144 -5.0634 1.4702 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7026 -6.3880 1.8185 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9792 -7.1452 2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0805 -7.0921 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8604 -6.4033 3.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0362 -5.5132 3.9240 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8735 -7.3815 3.2773 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0700 -7.3976 4.4511 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7630 -8.7357 5.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9379 -9.4293 5.3618 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7995 -6.6355 4.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9351 -5.5752 3.5767 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5370 -6.9731 4.7355 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6083 -6.0890 4.4522 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5128 -6.0184 5.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7097 -5.1848 5.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6794 -3.8315 5.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7696 -3.0137 5.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9970 -3.5315 5.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0721 -4.8986 5.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9577 -5.7038 5.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2649 -6.5410 3.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9457 -7.6824 2.6886 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1896 -5.6999 2.5740 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9332 -5.9605 1.3242 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7281 -7.2424 1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8660 -6.1392 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8136 -4.8095 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7450 -3.8717 1.9074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6895 -4.6328 -0.0365 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9520 -5.5550 -1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9156 -4.5523 -2.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8644 -3.4819 -1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4848 -3.4413 -0.2549 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6897 -2.2227 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4473 -2.2144 0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3786 -1.0432 0.4231 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6260 0.1816 0.7452 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4241 0.0346 2.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6507 1.1572 2.8581 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2738 1.1750 2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3901 0.8716 4.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3954 1.4121 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6136 1.4324 0.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8523 2.5965 -0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5591 3.8206 -0.2218 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0303 4.5082 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8254 3.4961 -1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8085 4.7758 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7066 4.3934 -1.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2577 6.0717 -1.3967 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5067 6.9672 -2.2687 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2760 8.2747 -2.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1241 7.2656 -1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5471 6.4196 -3.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1898 5.3569 -3.8034 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9274 7.0390 -4.7582 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9241 6.6328 -6.1330 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0377 5.6091 -6.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4034 6.1368 -6.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3912 5.0396 -6.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7848 5.1863 -6.1857 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9712 3.9292 -6.8077 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6872 6.0812 -6.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6894 5.9473 -5.9123 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5872 5.6883 -8.0166 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3216 5.1150 -8.5091 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1607 6.0236 -8.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5123 4.9501 -10.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1439 3.7468 -7.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1685 3.0003 -8.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0407 3.2621 -7.4382 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2154 1.9045 -6.9175 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1807 0.8880 -7.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1077 1.6595 -6.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2985 1.8478 -5.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9214 2.9171 -5.6972 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6892 0.6772 -5.2618 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7712 0.7415 -4.2721 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8964 -0.0833 -4.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1175 -0.1691 -4.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7630 1.1044 -3.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8921 1.1207 -2.8692 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3642 2.1714 -4.2387 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3694 0.2189 -2.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7873 -0.8741 -2.8272 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6578 0.9951 -1.8067 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3882 0.6863 -0.4239 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9695 0.1676 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4326 -0.1773 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4417 2.0480 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0865 2.9850 -0.4489 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8423 2.2073 1.5949 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9138 3.4604 2.3807 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2579 4.5204 1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4061 5.9158 1.8617 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4743 6.1367 2.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0793 6.5643 2.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9243 3.2837 3.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9477 2.5873 3.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9311 3.7677 4.7561 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0349 3.4897 5.6547 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5654 4.6826 6.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0516 5.7035 5.5995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6991 2.4051 6.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8852 2.1648 7.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1074 2.7791 8.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2387 2.5266 9.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1948 1.6377 9.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9817 0.9996 7.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8468 1.2596 7.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2298 -3.0282 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5643 -2.8446 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9017 -3.5143 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7276 -4.2148 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3361 -7.6869 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6942 -7.9308 2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7581 -6.4784 2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7284 -8.1258 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2814 -6.4940 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8751 -7.2533 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7115 -8.1111 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6285 -6.7948 5.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 -9.3195 4.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1618 -8.6631 5.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2711 -9.0475 6.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3892 -7.8405 5.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2159 -5.0880 4.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9040 -7.0682 5.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9807 -5.6945 6.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7310 -3.4088 6.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7053 -1.9568 5.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8300 -2.8799 5.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0656 -5.2517 4.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0348 -6.7360 4.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3642 -4.7560 3.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7851 -7.1195 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2758 -8.0592 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6870 -7.5972 2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1186 -5.7471 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9121 -5.7209 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6300 -7.2346 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0015249 (Chilenopeptin B)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 -7.479 -3.468 0.037 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.060 -4.846 0.442 0.00 0.00 C+0 HETATM 3 O UNK 0 -7.588 -5.793 -0.180 0.00 0.00 O+0 HETATM 4 N UNK 0 -6.114 -5.063 1.470 0.00 0.00 N+0 HETATM 5 C UNK 0 -5.703 -6.388 1.819 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.979 -7.145 2.196 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.080 -7.092 0.664 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.860 -6.403 3.059 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.036 -5.513 3.924 0.00 0.00 O+0 HETATM 10 N UNK 0 -3.874 -7.381 3.277 0.00 0.00 N+0 HETATM 11 C UNK 0 -3.070 -7.398 4.451 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.763 -8.736 5.013 0.00 0.00 C+0 HETATM 13 O UNK 0 -3.938 -9.429 5.362 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.800 -6.636 4.258 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.935 -5.575 3.577 0.00 0.00 O+0 HETATM 16 N UNK 0 -0.537 -6.973 4.736 0.00 0.00 N+0 HETATM 17 C UNK 0 0.608 -6.089 4.452 0.00 0.00 C+0 HETATM 18 C UNK 0 1.513 -6.018 5.613 0.00 0.00 C+0 HETATM 19 C UNK 0 2.710 -5.185 5.478 0.00 0.00 C+0 HETATM 20 C UNK 0 2.679 -3.832 5.755 0.00 0.00 C+0 HETATM 21 C UNK 0 3.770 -3.014 5.680 0.00 0.00 C+0 HETATM 22 C UNK 0 4.997 -3.531 5.308 0.00 0.00 C+0 HETATM 23 C UNK 0 5.072 -4.899 5.022 0.00 0.00 C+0 HETATM 24 C UNK 0 3.958 -5.704 5.105 0.00 0.00 C+0 HETATM 25 C UNK 0 1.265 -6.541 3.178 0.00 0.00 C+0 HETATM 26 O UNK 0 0.946 -7.682 2.689 0.00 0.00 O+0 HETATM 27 N UNK 0 2.190 -5.700 2.574 0.00 0.00 N+0 HETATM 28 C UNK 0 2.933 -5.960 1.324 0.00 0.00 C+0 HETATM 29 C UNK 0 3.728 -7.242 1.475 0.00 0.00 C+0 HETATM 30 C UNK 0 1.866 -6.139 0.271 0.00 0.00 C+0 HETATM 31 C UNK 0 3.814 -4.809 1.040 0.00 0.00 C+0 HETATM 32 O UNK 0 3.745 -3.872 1.907 0.00 0.00 O+0 HETATM 33 N UNK 0 4.689 -4.633 -0.037 0.00 0.00 N+0 HETATM 34 C UNK 0 4.952 -5.555 -1.085 0.00 0.00 C+0 HETATM 35 C UNK 0 4.916 -4.552 -2.280 0.00 0.00 C+0 HETATM 36 C UNK 0 5.864 -3.482 -1.712 0.00 0.00 C+0 HETATM 37 C UNK 0 5.485 -3.441 -0.255 0.00 0.00 C+0 HETATM 38 C UNK 0 4.690 -2.223 0.060 0.00 0.00 C+0 HETATM 39 O UNK 0 3.447 -2.214 0.017 0.00 0.00 O+0 HETATM 40 N UNK 0 5.379 -1.043 0.423 0.00 0.00 N+0 HETATM 41 C UNK 0 4.626 0.182 0.745 0.00 0.00 C+0 HETATM 42 C UNK 0 4.424 0.035 2.276 0.00 0.00 C+0 HETATM 43 C UNK 0 3.651 1.157 2.858 0.00 0.00 C+0 HETATM 44 C UNK 0 2.274 1.175 2.183 0.00 0.00 C+0 HETATM 45 C UNK 0 3.390 0.872 4.338 0.00 0.00 C+0 HETATM 46 C UNK 0 5.395 1.412 0.533 0.00 0.00 C+0 HETATM 47 O UNK 0 6.614 1.432 0.860 0.00 0.00 O+0 HETATM 48 N UNK 0 4.852 2.596 -0.021 0.00 0.00 N+0 HETATM 49 C UNK 0 5.559 3.821 -0.222 0.00 0.00 C+0 HETATM 50 C UNK 0 6.030 4.508 1.014 0.00 0.00 C+0 HETATM 51 C UNK 0 6.825 3.496 -1.042 0.00 0.00 C+0 HETATM 52 C UNK 0 4.809 4.776 -1.074 0.00 0.00 C+0 HETATM 53 O UNK 0 3.707 4.393 -1.536 0.00 0.00 O+0 HETATM 54 N UNK 0 5.258 6.072 -1.397 0.00 0.00 N+0 HETATM 55 C UNK 0 4.507 6.967 -2.269 0.00 0.00 C+0 HETATM 56 C UNK 0 5.276 8.275 -2.347 0.00 0.00 C+0 HETATM 57 C UNK 0 3.124 7.266 -1.801 0.00 0.00 C+0 HETATM 58 C UNK 0 4.547 6.420 -3.675 0.00 0.00 C+0 HETATM 59 O UNK 0 5.190 5.357 -3.803 0.00 0.00 O+0 HETATM 60 N UNK 0 3.927 7.039 -4.758 0.00 0.00 N+0 HETATM 61 C UNK 0 3.924 6.633 -6.133 0.00 0.00 C+0 HETATM 62 C UNK 0 5.038 5.609 -6.409 0.00 0.00 C+0 HETATM 63 C UNK 0 6.403 6.137 -6.192 0.00 0.00 C+0 HETATM 64 C UNK 0 7.391 5.040 -6.408 0.00 0.00 C+0 HETATM 65 N UNK 0 8.785 5.186 -6.186 0.00 0.00 N+0 HETATM 66 O UNK 0 6.971 3.929 -6.808 0.00 0.00 O+0 HETATM 67 C UNK 0 2.687 6.081 -6.660 0.00 0.00 C+0 HETATM 68 O UNK 0 1.689 5.947 -5.912 0.00 0.00 O+0 HETATM 69 N UNK 0 2.587 5.688 -8.017 0.00 0.00 N+0 HETATM 70 C UNK 0 1.322 5.115 -8.509 0.00 0.00 C+0 HETATM 71 C UNK 0 0.161 6.024 -8.321 0.00 0.00 C+0 HETATM 72 C UNK 0 1.512 4.950 -10.030 0.00 0.00 C+0 HETATM 73 C UNK 0 1.144 3.747 -7.978 0.00 0.00 C+0 HETATM 74 O UNK 0 2.168 3.000 -8.035 0.00 0.00 O+0 HETATM 75 N UNK 0 -0.041 3.262 -7.438 0.00 0.00 N+0 HETATM 76 C UNK 0 -0.215 1.905 -6.918 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.181 0.888 -7.997 0.00 0.00 C+0 HETATM 78 C UNK 0 1.108 1.660 -6.114 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.299 1.848 -5.947 0.00 0.00 C+0 HETATM 80 O UNK 0 -1.921 2.917 -5.697 0.00 0.00 O+0 HETATM 81 N UNK 0 -1.689 0.677 -5.262 0.00 0.00 N+0 HETATM 82 C UNK 0 -2.771 0.742 -4.272 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.896 -0.083 -4.857 0.00 0.00 C+0 HETATM 84 C UNK 0 -5.117 -0.169 -4.010 0.00 0.00 C+0 HETATM 85 C UNK 0 -5.763 1.104 -3.739 0.00 0.00 C+0 HETATM 86 N UNK 0 -6.892 1.121 -2.869 0.00 0.00 N+0 HETATM 87 O UNK 0 -5.364 2.171 -4.239 0.00 0.00 O+0 HETATM 88 C UNK 0 -2.369 0.219 -2.940 0.00 0.00 C+0 HETATM 89 O UNK 0 -1.787 -0.874 -2.827 0.00 0.00 O+0 HETATM 90 N UNK 0 -2.658 0.995 -1.807 0.00 0.00 N+0 HETATM 91 C UNK 0 -2.388 0.686 -0.424 0.00 0.00 C+0 HETATM 92 C UNK 0 -0.970 0.168 -0.231 0.00 0.00 C+0 HETATM 93 C UNK 0 -3.433 -0.177 0.176 0.00 0.00 C+0 HETATM 94 C UNK 0 -2.442 2.048 0.288 0.00 0.00 C+0 HETATM 95 O UNK 0 -2.087 2.985 -0.449 0.00 0.00 O+0 HETATM 96 N UNK 0 -2.842 2.207 1.595 0.00 0.00 N+0 HETATM 97 C UNK 0 -2.914 3.460 2.381 0.00 0.00 C+0 HETATM 98 C UNK 0 -3.258 4.520 1.346 0.00 0.00 C+0 HETATM 99 C UNK 0 -3.406 5.916 1.862 0.00 0.00 C+0 HETATM 100 C UNK 0 -4.474 6.137 2.884 0.00 0.00 C+0 HETATM 101 C UNK 0 -2.079 6.564 2.218 0.00 0.00 C+0 HETATM 102 C UNK 0 -3.924 3.284 3.424 0.00 0.00 C+0 HETATM 103 O UNK 0 -4.948 2.587 3.069 0.00 0.00 O+0 HETATM 104 N UNK 0 -3.931 3.768 4.756 0.00 0.00 N+0 HETATM 105 C UNK 0 -5.035 3.490 5.655 0.00 0.00 C+0 HETATM 106 C UNK 0 -5.565 4.683 6.389 0.00 0.00 C+0 HETATM 107 O UNK 0 -6.052 5.704 5.599 0.00 0.00 O+0 HETATM 108 C UNK 0 -4.699 2.405 6.668 0.00 0.00 C+0 HETATM 109 C UNK 0 -5.885 2.165 7.550 0.00 0.00 C+0 HETATM 110 C UNK 0 -6.107 2.779 8.743 0.00 0.00 C+0 HETATM 111 C UNK 0 -7.239 2.527 9.492 0.00 0.00 C+0 HETATM 112 C UNK 0 -8.195 1.638 9.059 0.00 0.00 C+0 HETATM 113 C UNK 0 -7.982 1.000 7.837 0.00 0.00 C+0 HETATM 114 C UNK 0 -6.847 1.260 7.098 0.00 0.00 C+0 HETATM 115 H UNK 0 -8.230 -3.028 0.720 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.564 -2.845 -0.040 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.902 -3.514 -0.981 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.728 -4.215 1.958 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.336 -7.687 1.276 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.694 -7.931 2.917 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.758 -6.478 2.600 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.728 -8.126 0.890 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.281 -6.494 0.168 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.875 -7.253 -0.118 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.712 -8.111 2.564 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.628 -6.795 5.234 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.147 -9.319 4.309 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.162 -8.663 5.948 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.271 -9.047 6.213 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.389 -7.840 5.292 0.00 0.00 H+0 HETATM 131 H UNK 0 0.216 -5.088 4.196 0.00 0.00 H+0 HETATM 132 H UNK 0 1.904 -7.068 5.817 0.00 0.00 H+0 HETATM 133 H UNK 0 0.981 -5.694 6.548 0.00 0.00 H+0 HETATM 134 H UNK 0 1.731 -3.409 6.040 0.00 0.00 H+0 HETATM 135 H UNK 0 3.705 -1.957 5.912 0.00 0.00 H+0 HETATM 136 H UNK 0 5.830 -2.880 5.262 0.00 0.00 H+0 HETATM 137 H UNK 0 6.066 -5.252 4.730 0.00 0.00 H+0 HETATM 138 H UNK 0 4.035 -6.736 4.884 0.00 0.00 H+0 HETATM 139 H UNK 0 2.364 -4.756 3.053 0.00 0.00 H+0 HETATM 140 H UNK 0 4.785 -7.120 1.138 0.00 0.00 H+0 HETATM 141 H UNK 0 3.276 -8.059 0.856 0.00 0.00 H+0 HETATM 142 H UNK 0 3.687 -7.597 2.516 0.00 0.00 H+0 HETATM 143 H UNK 0 2.119 -5.747 -0.717 0.00 0.00 H+0 HETATM 144 H UNK 0 0.912 -5.721 0.670 0.00 0.00 H+0 HETATM 145 H UNK 0 1.630 -7.235 0.121 0.00 0.00 H+0 HETATM 146 H UNK 0 4.286 -6.388 -1.228 0.00 0.00 H+0 HETATM 147 H UNK 0 6.030 -5.877 -1.005 0.00 0.00 H+0 HETATM 148 H UNK 0 3.916 -4.098 -2.277 0.00 0.00 H+0 HETATM 149 H UNK 0 5.266 -4.988 -3.196 0.00 0.00 H+0 HETATM 150 H UNK 0 6.896 -3.880 -1.776 0.00 0.00 H+0 HETATM 151 H UNK 0 5.708 -2.501 -2.142 0.00 0.00 H+0 HETATM 152 H UNK 0 6.370 -3.489 0.410 0.00 0.00 H+0 HETATM 153 H UNK 0 6.414 -0.966 0.477 0.00 0.00 H+0 HETATM 154 H UNK 0 3.639 0.112 0.290 0.00 0.00 H+0 HETATM 155 H UNK 0 5.441 -0.021 2.709 0.00 0.00 H+0 HETATM 156 H UNK 0 3.959 -0.958 2.400 0.00 0.00 H+0 HETATM 157 H UNK 0 4.162 2.115 2.724 0.00 0.00 H+0 HETATM 158 H UNK 0 1.601 1.893 2.728 0.00 0.00 H+0 HETATM 159 H UNK 0 1.802 0.168 2.322 0.00 0.00 H+0 HETATM 160 H UNK 0 2.350 1.469 1.141 0.00 0.00 H+0 HETATM 161 H UNK 0 4.358 0.724 4.875 0.00 0.00 H+0 HETATM 162 H UNK 0 2.817 1.717 4.726 0.00 0.00 H+0 HETATM 163 H UNK 0 2.824 -0.070 4.466 0.00 0.00 H+0 HETATM 164 H UNK 0 3.838 2.574 -0.314 0.00 0.00 H+0 HETATM 165 H UNK 0 6.602 3.849 1.673 0.00 0.00 H+0 HETATM 166 H UNK 0 5.234 5.066 1.562 0.00 0.00 H+0 HETATM 167 H UNK 0 6.766 5.294 0.668 0.00 0.00 H+0 HETATM 168 H UNK 0 7.615 3.043 -0.450 0.00 0.00 H+0 HETATM 169 H UNK 0 6.497 2.769 -1.813 0.00 0.00 H+0 HETATM 170 H UNK 0 7.151 4.446 -1.548 0.00 0.00 H+0 HETATM 171 H UNK 0 6.156 6.411 -1.005 0.00 0.00 H+0 HETATM 172 H UNK 0 4.745 9.113 -1.814 0.00 0.00 H+0 HETATM 173 H UNK 0 5.332 8.641 -3.412 0.00 0.00 H+0 HETATM 174 H UNK 0 6.303 8.184 -1.975 0.00 0.00 H+0 HETATM 175 H UNK 0 2.356 6.553 -2.151 0.00 0.00 H+0 HETATM 176 H UNK 0 3.119 7.197 -0.679 0.00 0.00 H+0 HETATM 177 H UNK 0 2.890 8.332 -2.040 0.00 0.00 H+0 HETATM 178 H UNK 0 3.389 7.946 -4.509 0.00 0.00 H+0 HETATM 179 H UNK 0 4.263 7.529 -6.721 0.00 0.00 H+0 HETATM 180 H UNK 0 4.783 4.674 -5.912 0.00 0.00 H+0 HETATM 181 H UNK 0 4.941 5.407 -7.522 0.00 0.00 H+0 HETATM 182 H UNK 0 6.615 6.837 -7.095 0.00 0.00 H+0 HETATM 183 H UNK 0 6.602 6.779 -5.344 0.00 0.00 H+0 HETATM 184 H UNK 0 9.428 4.745 -6.880 0.00 0.00 H+0 HETATM 185 H UNK 0 9.197 5.688 -5.388 0.00 0.00 H+0 HETATM 186 H UNK 0 3.353 5.773 -8.697 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.585 5.777 -9.131 0.00 0.00 H+0 HETATM 188 H UNK 0 0.490 7.056 -8.523 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.318 5.890 -7.321 0.00 0.00 H+0 HETATM 190 H UNK 0 0.492 4.907 -10.459 0.00 0.00 H+0 HETATM 191 H UNK 0 2.020 3.989 -10.199 0.00 0.00 H+0 HETATM 192 H UNK 0 2.059 5.804 -10.454 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.921 3.853 -7.367 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.947 1.036 -8.779 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.334 -0.145 -7.609 0.00 0.00 H+0 HETATM 196 H UNK 0 0.839 0.877 -8.471 0.00 0.00 H+0 HETATM 197 H UNK 0 1.848 1.143 -6.726 0.00 0.00 H+0 HETATM 198 H UNK 0 0.877 1.056 -5.221 0.00 0.00 H+0 HETATM 199 H UNK 0 1.540 2.630 -5.800 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.245 -0.212 -5.445 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.090 1.792 -4.221 0.00 0.00 H+0 HETATM 202 H UNK 0 -4.191 0.427 -5.823 0.00 0.00 H+0 HETATM 203 H UNK 0 -3.570 -1.106 -5.141 0.00 0.00 H+0 HETATM 204 H UNK 0 -5.850 -0.811 -4.592 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.934 -0.776 -3.089 0.00 0.00 H+0 HETATM 206 H UNK 0 -7.817 1.446 -3.232 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.800 0.815 -1.882 0.00 0.00 H+0 HETATM 208 H UNK 0 -3.141 1.929 -1.990 0.00 0.00 H+0 HETATM 209 H UNK 0 -0.386 0.386 -1.145 0.00 0.00 H+0 HETATM 210 H UNK 0 -0.474 0.534 0.662 0.00 0.00 H+0 HETATM 211 H UNK 0 -1.045 -0.965 -0.142 0.00 0.00 H+0 HETATM 212 H UNK 0 -3.026 -1.038 0.739 0.00 0.00 H+0 HETATM 213 H UNK 0 -4.073 -0.578 -0.668 0.00 0.00 H+0 HETATM 214 H UNK 0 -4.175 0.388 0.802 0.00 0.00 H+0 HETATM 215 H UNK 0 -3.132 1.352 2.167 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.894 3.737 2.696 0.00 0.00 H+0 HETATM 217 H UNK 0 -4.081 4.262 0.694 0.00 0.00 H+0 HETATM 218 H UNK 0 -2.296 4.590 0.723 0.00 0.00 H+0 HETATM 219 H UNK 0 -3.743 6.508 0.940 0.00 0.00 H+0 HETATM 220 H UNK 0 -4.065 6.365 3.886 0.00 0.00 H+0 HETATM 221 H UNK 0 -5.043 7.069 2.614 0.00 0.00 H+0 HETATM 222 H UNK 0 -5.190 5.311 2.842 0.00 0.00 H+0 HETATM 223 H UNK 0 -1.665 6.245 3.175 0.00 0.00 H+0 HETATM 224 H UNK 0 -2.270 7.680 2.290 0.00 0.00 H+0 HETATM 225 H UNK 0 -1.429 6.433 1.344 0.00 0.00 H+0 HETATM 226 H UNK 0 -3.100 4.337 5.068 0.00 0.00 H+0 HETATM 227 H UNK 0 -5.864 3.060 5.045 0.00 0.00 H+0 HETATM 228 H UNK 0 -4.876 5.022 7.199 0.00 0.00 H+0 HETATM 229 H UNK 0 -6.473 4.303 6.951 0.00 0.00 H+0 HETATM 230 H UNK 0 -5.568 6.573 5.754 0.00 0.00 H+0 HETATM 231 H UNK 0 -4.414 1.454 6.228 0.00 0.00 H+0 HETATM 232 H UNK 0 -3.891 2.734 7.352 0.00 0.00 H+0 HETATM 233 H UNK 0 -5.371 3.489 9.120 0.00 0.00 H+0 HETATM 234 H UNK 0 -7.429 3.017 10.452 0.00 0.00 H+0 HETATM 235 H UNK 0 -9.099 1.392 9.579 0.00 0.00 H+0 HETATM 236 H UNK 0 -8.692 0.295 7.440 0.00 0.00 H+0 HETATM 237 H UNK 0 -6.733 0.729 6.155 0.00 0.00 H+0 CONECT 1 2 115 116 117 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 118 CONECT 5 4 6 7 8 CONECT 6 5 119 120 121 CONECT 7 5 122 123 124 CONECT 8 5 9 10 CONECT 9 8 CONECT 10 8 11 125 CONECT 11 10 12 14 126 CONECT 12 11 13 127 128 CONECT 13 12 129 CONECT 14 11 15 16 CONECT 15 14 CONECT 16 14 17 130 CONECT 17 16 18 25 131 CONECT 18 17 19 132 133 CONECT 19 18 20 24 CONECT 20 19 21 134 CONECT 21 20 22 135 CONECT 22 21 23 136 CONECT 23 22 24 137 CONECT 24 23 19 138 CONECT 25 17 26 27 CONECT 26 25 CONECT 27 25 28 139 CONECT 28 27 29 30 31 CONECT 29 28 140 141 142 CONECT 30 28 143 144 145 CONECT 31 28 32 33 CONECT 32 31 CONECT 33 31 34 37 CONECT 34 33 35 146 147 CONECT 35 34 36 148 149 CONECT 36 35 37 150 151 CONECT 37 36 38 33 152 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 153 CONECT 41 40 42 46 154 CONECT 42 41 43 155 156 CONECT 43 42 44 45 157 CONECT 44 43 158 159 160 CONECT 45 43 161 162 163 CONECT 46 41 47 48 CONECT 47 46 CONECT 48 46 49 164 CONECT 49 48 50 51 52 CONECT 50 49 165 166 167 CONECT 51 49 168 169 170 CONECT 52 49 53 54 CONECT 53 52 CONECT 54 52 55 171 CONECT 55 54 56 57 58 CONECT 56 55 172 173 174 CONECT 57 55 175 176 177 CONECT 58 55 59 60 CONECT 59 58 CONECT 60 58 61 178 CONECT 61 60 62 67 179 CONECT 62 61 63 180 181 CONECT 63 62 64 182 183 CONECT 64 63 65 66 CONECT 65 64 184 185 CONECT 66 64 CONECT 67 61 68 69 CONECT 68 67 CONECT 69 67 70 186 CONECT 70 69 71 72 73 CONECT 71 70 187 188 189 CONECT 72 70 190 191 192 CONECT 73 70 74 75 CONECT 74 73 CONECT 75 73 76 193 CONECT 76 75 77 78 79 CONECT 77 76 194 195 196 CONECT 78 76 197 198 199 CONECT 79 76 80 81 CONECT 80 79 CONECT 81 79 82 200 CONECT 82 81 83 88 201 CONECT 83 82 84 202 203 CONECT 84 83 85 204 205 CONECT 85 84 86 87 CONECT 86 85 206 207 CONECT 87 85 CONECT 88 82 89 90 CONECT 89 88 CONECT 90 88 91 208 CONECT 91 90 92 93 94 CONECT 92 91 209 210 211 CONECT 93 91 212 213 214 CONECT 94 91 95 96 CONECT 95 94 CONECT 96 94 97 215 CONECT 97 96 98 102 216 CONECT 98 97 99 217 218 CONECT 99 98 100 101 219 CONECT 100 99 220 221 222 CONECT 101 99 223 224 225 CONECT 102 97 103 104 CONECT 103 102 CONECT 104 102 105 226 CONECT 105 104 106 108 227 CONECT 106 105 107 228 229 CONECT 107 106 230 CONECT 108 105 109 231 232 CONECT 109 108 110 114 CONECT 110 109 111 233 CONECT 111 110 112 234 CONECT 112 111 113 235 CONECT 113 112 114 236 CONECT 114 113 109 237 CONECT 115 1 CONECT 116 1 CONECT 117 1 CONECT 118 4 CONECT 119 6 CONECT 120 6 CONECT 121 6 CONECT 122 7 CONECT 123 7 CONECT 124 7 CONECT 125 10 CONECT 126 11 CONECT 127 12 CONECT 128 12 CONECT 129 13 CONECT 130 16 CONECT 131 17 CONECT 132 18 CONECT 133 18 CONECT 134 20 CONECT 135 21 CONECT 136 22 CONECT 137 23 CONECT 138 24 CONECT 139 27 CONECT 140 29 CONECT 141 29 CONECT 142 29 CONECT 143 30 CONECT 144 30 CONECT 145 30 CONECT 146 34 CONECT 147 34 CONECT 148 35 CONECT 149 35 CONECT 150 36 CONECT 151 36 CONECT 152 37 CONECT 153 40 CONECT 154 41 CONECT 155 42 CONECT 156 42 CONECT 157 43 CONECT 158 44 CONECT 159 44 CONECT 160 44 CONECT 161 45 CONECT 162 45 CONECT 163 45 CONECT 164 48 CONECT 165 50 CONECT 166 50 CONECT 167 50 CONECT 168 51 CONECT 169 51 CONECT 170 51 CONECT 171 54 CONECT 172 56 CONECT 173 56 CONECT 174 56 CONECT 175 57 CONECT 176 57 CONECT 177 57 CONECT 178 60 CONECT 179 61 CONECT 180 62 CONECT 181 62 CONECT 182 63 CONECT 183 63 CONECT 184 65 CONECT 185 65 CONECT 186 69 CONECT 187 71 CONECT 188 71 CONECT 189 71 CONECT 190 72 CONECT 191 72 CONECT 192 72 CONECT 193 75 CONECT 194 77 CONECT 195 77 CONECT 196 77 CONECT 197 78 CONECT 198 78 CONECT 199 78 CONECT 200 81 CONECT 201 82 CONECT 202 83 CONECT 203 83 CONECT 204 84 CONECT 205 84 CONECT 206 86 CONECT 207 86 CONECT 208 90 CONECT 209 92 CONECT 210 92 CONECT 211 92 CONECT 212 93 CONECT 213 93 CONECT 214 93 CONECT 215 96 CONECT 216 97 CONECT 217 98 CONECT 218 98 CONECT 219 99 CONECT 220 100 CONECT 221 100 CONECT 222 100 CONECT 223 101 CONECT 224 101 CONECT 225 101 CONECT 226 104 CONECT 227 105 CONECT 228 106 CONECT 229 106 CONECT 230 107 CONECT 231 108 CONECT 232 108 CONECT 233 110 CONECT 234 111 CONECT 235 112 CONECT 236 113 CONECT 237 114 MASTER 0 0 0 0 0 0 0 0 237 0 478 0 END SMILES for NP0015249 (Chilenopeptin B)[H]OC([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[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])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0015249 (Chilenopeptin B)InChI=1S/C78H123N17O19/c1-43(2)37-51(58(101)81-48(41-96)39-46-27-22-20-23-28-46)86-66(109)73(8,9)89-60(103)49(32-34-56(79)99)84-67(110)74(10,11)93-69(112)76(14,15)90-61(104)50(33-35-57(80)100)85-68(111)75(12,13)94-70(113)77(16,17)91-62(105)52(38-44(3)4)83-64(107)55-31-26-36-95(55)71(114)78(18,19)92-63(106)53(40-47-29-24-21-25-30-47)82-59(102)54(42-97)87-65(108)72(6,7)88-45(5)98/h20-25,27-30,43-44,48-55,96-97H,26,31-42H2,1-19H3,(H2,79,99)(H2,80,100)(H,81,101)(H,82,102)(H,83,107)(H,84,110)(H,85,111)(H,86,109)(H,87,108)(H,88,98)(H,89,103)(H,90,104)(H,91,105)(H,92,106)(H,93,112)(H,94,113)/t48-,49-,50-,51-,52-,53-,54-,55-/m0/s1 3D Structure for NP0015249 (Chilenopeptin B) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C78H123N17O19 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1602.9420 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1601.91811 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-{1-[(1-{[(1S)-3-carbamoyl-1-[(1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}-2-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]-3-phenylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-{1-[(1-{[(1S)-3-carbamoyl-1-[(1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}-2-(2-{2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]-3-phenylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)C(C)(C)NC(C)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C78H123N17O19/c1-43(2)37-51(58(101)81-48(41-96)39-46-27-22-20-23-28-46)86-66(109)73(8,9)89-60(103)49(32-34-56(79)99)84-67(110)74(10,11)93-69(112)76(14,15)90-61(104)50(33-35-57(80)100)85-68(111)75(12,13)94-70(113)77(16,17)91-62(105)52(38-44(3)4)83-64(107)55-31-26-36-95(55)71(114)78(18,19)92-63(106)53(40-47-29-24-21-25-30-47)82-59(102)54(42-97)87-65(108)72(6,7)88-45(5)98/h20-25,27-30,43-44,48-55,96-97H,26,31-42H2,1-19H3,(H2,79,99)(H2,80,100)(H,81,101)(H,82,102)(H,83,107)(H,84,110)(H,85,111)(H,86,109)(H,87,108)(H,88,98)(H,89,103)(H,90,104)(H,91,105)(H,92,106)(H,93,112)(H,94,113)/t48-,49-,50-,51-,52-,53-,54-,55-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GGJKCRSWXDHWST-SDBIROSVSA-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 | NPA021928 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438890 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589609 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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