Showing NP-Card for Neoefrapeptin N (NP0006491)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:29:40 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:54:57 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006491 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Neoefrapeptin N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Neoefrapeptin N is found in Geotrichum candidum. Based on a literature review very few articles have been published on Neoefrapeptin N. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006491 (Neoefrapeptin N)
Mrv1652307012119053D
249254 0 0 0 0 999 V2000
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M CHG 1 108 1
M END
3D MOL for NP0006491 (Neoefrapeptin N)
RDKit 3D
249254 0 0 0 0 0 0 0 0999 V2000
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M CHG 1 108 1
M END
3D SDF for NP0006491 (Neoefrapeptin N)
Mrv1652307012119053D
249254 0 0 0 0 999 V2000
-4.6856 3.4958 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6884 -1.6264 -4.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1334 -0.9281 -4.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3091 -3.0939 -4.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3732 -3.8204 -5.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5873 -2.5309 -5.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7435 -0.6824 -6.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3223 -1.4549 -7.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8818 -2.4618 -6.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1626 -1.9325 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 0.7028 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0091 -1.0646 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3548 -0.2698 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6196 0.0954 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1216 0.5351 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3196 -1.1904 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2780 2.4166 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4728 3.3101 -2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9205 3.8054 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1937 2.8574 -2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8067 5.8447 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8050 6.0940 -3.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2985 5.3150 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5435 4.3451 -3.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 4.8452 -3.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9387 3.5460 -4.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6630 5.1643 -5.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6282 5.5763 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8426 4.4455 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4688 5.9225 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 4.7592 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2948 6.8159 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1861 7.7133 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1058 7.0497 3.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0742 7.6381 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3958 4.6111 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4247 3.0737 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8574 2.7862 3.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5300 3.5273 3.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1302 4.6208 4.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6194 5.5784 3.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3653 3.2154 -6.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9616 3.3214 -4.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6275 3.1246 -3.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9731 2.9724 -5.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
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9 10 1 0 0 0 0
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12 13 1 0 0 0 0
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105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 2 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
56113 1 0 0 0 0
113114 1 0 0 0 0
9 4 1 0 0 0 0
23 18 1 0 0 0 0
114 56 1 0 0 0 0
70 65 1 0 0 0 0
109104 1 0 0 0 0
112108 1 0 0 0 0
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5119 1 0 0 0 0
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22141 1 0 0 0 0
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28146 1 0 0 0 0
29147 1 0 0 0 0
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29149 1 0 0 0 0
32150 1 0 0 0 0
34151 1 0 0 0 0
34152 1 0 0 0 0
34153 1 0 0 0 0
35154 1 0 0 0 0
35155 1 0 0 0 0
35156 1 0 0 0 0
38157 1 0 0 0 0
39158 1 6 0 0 0
40159 1 0 0 0 0
40160 1 0 0 0 0
41161 1 6 0 0 0
42162 1 0 0 0 0
42163 1 0 0 0 0
42164 1 0 0 0 0
43165 1 0 0 0 0
43166 1 0 0 0 0
43167 1 0 0 0 0
46168 1 0 0 0 0
47169 1 0 0 0 0
47170 1 0 0 0 0
48171 1 0 0 0 0
48172 1 0 0 0 0
51173 1 0 0 0 0
52174 1 0 0 0 0
52175 1 0 0 0 0
55176 1 0 0 0 0
59177 1 0 0 0 0
61178 1 0 0 0 0
61179 1 0 0 0 0
61180 1 0 0 0 0
62181 1 0 0 0 0
62182 1 0 0 0 0
62183 1 0 0 0 0
66184 1 0 0 0 0
66185 1 0 0 0 0
67186 1 0 0 0 0
67187 1 0 0 0 0
68188 1 0 0 0 0
68189 1 0 0 0 0
69190 1 0 0 0 0
69191 1 0 0 0 0
70192 1 1 0 0 0
73193 1 0 0 0 0
75194 1 0 0 0 0
75195 1 0 0 0 0
75196 1 0 0 0 0
76197 1 0 0 0 0
76198 1 0 0 0 0
76199 1 0 0 0 0
79200 1 0 0 0 0
80201 1 0 0 0 0
80202 1 0 0 0 0
83203 1 0 0 0 0
84204 1 6 0 0 0
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88213 1 0 0 0 0
91214 1 0 0 0 0
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101227 1 0 0 0 0
101228 1 0 0 0 0
102229 1 0 0 0 0
102230 1 0 0 0 0
102231 1 0 0 0 0
103232 1 0 0 0 0
103233 1 0 0 0 0
105234 1 0 0 0 0
105235 1 0 0 0 0
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106237 1 0 0 0 0
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107239 1 0 0 0 0
110240 1 0 0 0 0
110241 1 0 0 0 0
111242 1 0 0 0 0
111243 1 0 0 0 0
112244 1 0 0 0 0
112245 1 0 0 0 0
113246 1 0 0 0 0
113247 1 0 0 0 0
114248 1 0 0 0 0
114249 1 0 0 0 0
M CHG 1 108 1
M END
> <DATABASE_ID>
NP0006491
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N(C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)[C@@]2([H])N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([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])C(=O)N([H])C1(C(=O)N([H])C(C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])C(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C([H])([H])N2C3=[N+](C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2([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])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])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C80H134N18O16/c1-48(2)42-52(47-95-38-27-37-94-36-26-31-61(94)95)84-68(109)75(10,11)88-63(104)54(44-50(5)6)85-59(101)45-83-67(108)74(8,9)89-65(106)56-29-22-25-41-98(56)73(114)79(18,19)93-71(112)80(33-34-80)87-60(102)46-82-58(100)32-35-81-62(103)53(43-49(3)4)86-69(110)76(12,13)92-70(111)77(14,15)90-66(107)57-30-21-24-40-97(57)72(113)78(16,17)91-64(105)55-28-20-23-39-96(55)51(7)99/h48-50,52-57H,20-47H2,1-19H3,(H12-,81,82,83,84,85,86,87,88,89,90,91,92,93,100,101,102,103,104,105,106,107,108,109,110,111,112)/p+1/t52-,53-,54-,55-,56-,57+/m0/s1
> <INCHI_KEY>
VIQJIFLMCJXDOX-VZYCVPBDSA-O
> <FORMULA>
C80H135N18O16
> <MOLECULAR_WEIGHT>
1605.069
> <EXACT_MASS>
1604.029796759
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
249
> <JCHEM_AVERAGE_POLARIZABILITY>
174.24348753646035
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2S)-2-{2-[(2S)-2-[2-(2-{[(2S)-1-(2-{[1-(2-{3-[(2S)-2-[2-(2-{[(2R)-1-(2-{[(2S)-1-acetylpiperidin-2-yl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)-2-methylpropanamido]-4-methylpentanamido]propanamido}acetamido)cyclopropyl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)acetamido]-4-methylpentanamido]-2-methylpropanamido}-4-methylpentyl]-1H,2H,3H,4H,6H,7H,8H-5lambda5-pyrrolo[1,2-a]pyrimidin-5-ylium
> <JCHEM_LOGP>
-5.04127827513841
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.709053237334297
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.355398036954108
> <JCHEM_POLAR_SURFACE_AREA>
445.4799999999998
> <JCHEM_REFRACTIVITY>
434.9335000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S)-2-{2-[(2S)-2-[2-(2-{[(2S)-1-(2-{[1-(2-{3-[(2S)-2-[2-(2-{[(2R)-1-(2-{[(2S)-1-acetylpiperidin-2-yl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)-2-methylpropanamido]-4-methylpentanamido]propanamido}acetamido)cyclopropyl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)acetamido]-4-methylpentanamido]-2-methylpropanamido}-4-methylpentyl]-2H,3H,4H,6H,7H,8H-5lambda5-pyrrolo[1,2-a]pyrimidin-5-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006491 (Neoefrapeptin N)
RDKit 3D
249254 0 0 0 0 0 0 0 0999 V2000
-4.6856 3.4958 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6267 3.9453 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9003 4.9527 0.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3383 3.3042 1.1339 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1428 2.1622 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1355 1.1857 2.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4171 1.8080 3.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3043 3.3050 3.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2394 3.8468 2.4536 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8745 3.6125 2.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2322 2.6385 2.5572 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3004 4.4876 3.9547 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9910 4.3763 4.5313 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9808 4.2588 3.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7318 5.7516 5.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9614 3.3301 5.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9988 2.6452 5.7333 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8521 3.0424 6.3972 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4450 3.6545 6.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6424 4.5310 7.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3160 4.2843 8.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9038 2.9447 8.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9853 2.1089 7.5305 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0131 1.0120 7.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2293 -0.1312 7.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2709 1.1416 8.1857 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2338 0.1126 8.2747 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7062 -1.0887 9.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4945 0.5681 9.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7311 -0.4337 6.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 0.1605 5.9559 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6188 -1.4988 6.9079 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1698 -2.1104 5.7646 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0745 -3.2932 6.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1513 -1.0800 5.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2439 -2.5671 4.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3017 -1.8177 4.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3392 -3.8583 4.1209 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4766 -4.2240 3.0721 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5930 -5.5297 2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4468 -6.7604 3.2440 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1495 -6.8994 3.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6441 -7.2035 4.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0255 -3.8013 3.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5311 -3.8163 4.3776 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3689 -3.4071 2.1086 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0043 -2.9288 1.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2048 -2.5711 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4838 -1.9932 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5029 -2.0886 0.8333 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5602 -1.2874 -1.1254 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6762 -0.6266 -1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2913 0.0709 -2.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0793 -0.0559 -3.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1324 0.8741 -3.7482 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5971 1.5403 -4.9358 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1729 0.7086 -6.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5085 1.2925 -6.9709 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4305 -0.6919 -6.1988 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9116 -1.3845 -7.3726 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4063 -1.3840 -7.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2864 -0.4598 -8.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5481 -2.6687 -7.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5289 -2.9707 -6.8709 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2112 -3.5804 -8.6622 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1165 -3.3351 -9.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5539 -3.4872 -11.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3372 -4.7207 -11.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7551 -5.5208 -10.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9763 -4.7996 -8.8257 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6645 -5.7893 -7.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2210 -6.9010 -7.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7808 -5.4386 -6.7075 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4124 -6.2950 -5.5908 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7379 -6.6982 -4.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7004 -7.5385 -5.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 -5.4948 -4.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4256 -4.2756 -4.8965 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2410 -5.9270 -3.3145 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5655 -4.9699 -2.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7242 -4.4859 -3.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 -5.0119 -4.0891 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 -3.4400 -2.4397 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7215 -2.8857 -2.9066 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4806 -2.3828 -4.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7536 -1.8315 -4.9606 C 0 0 1 0 0 0 0 0 0 0 0 0
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M CHG 1 108 1
M END
PDB for NP0006491 (Neoefrapeptin N)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 -4.686 3.496 -1.344 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.627 3.945 0.057 0.00 0.00 C+0 HETATM 3 O UNK 0 -3.900 4.953 0.299 0.00 0.00 O+0 HETATM 4 N UNK 0 -5.338 3.304 1.134 0.00 0.00 N+0 HETATM 5 C UNK 0 -6.143 2.162 0.866 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.136 1.186 2.017 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.417 1.808 3.353 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.304 3.305 3.376 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.239 3.847 2.454 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.874 3.612 2.982 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.232 2.639 2.557 0.00 0.00 O+0 HETATM 12 N UNK 0 -3.300 4.488 3.955 0.00 0.00 N+0 HETATM 13 C UNK 0 -1.991 4.376 4.531 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.981 4.259 3.440 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.732 5.752 5.180 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.961 3.330 5.567 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.999 2.645 5.733 0.00 0.00 O+0 HETATM 18 N UNK 0 -0.852 3.042 6.397 0.00 0.00 N+0 HETATM 19 C UNK 0 0.445 3.655 6.320 0.00 0.00 C+0 HETATM 20 C UNK 0 0.642 4.531 7.520 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.316 4.284 8.597 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.904 2.945 8.808 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.985 2.109 7.531 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.013 1.012 7.555 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.229 -0.131 7.035 0.00 0.00 O+0 HETATM 26 N UNK 0 1.271 1.142 8.186 0.00 0.00 N+0 HETATM 27 C UNK 0 2.234 0.113 8.275 0.00 0.00 C+0 HETATM 28 C UNK 0 1.706 -1.089 9.066 0.00 0.00 C+0 HETATM 29 C UNK 0 3.494 0.568 9.014 0.00 0.00 C+0 HETATM 30 C UNK 0 2.731 -0.434 6.970 0.00 0.00 C+0 HETATM 31 O UNK 0 2.275 0.161 5.956 0.00 0.00 O+0 HETATM 32 N UNK 0 3.619 -1.499 6.908 0.00 0.00 N+0 HETATM 33 C UNK 0 4.170 -2.110 5.765 0.00 0.00 C+0 HETATM 34 C UNK 0 5.074 -3.293 6.128 0.00 0.00 C+0 HETATM 35 C UNK 0 5.151 -1.080 5.148 0.00 0.00 C+0 HETATM 36 C UNK 0 3.244 -2.567 4.709 0.00 0.00 C+0 HETATM 37 O UNK 0 2.302 -1.818 4.263 0.00 0.00 O+0 HETATM 38 N UNK 0 3.339 -3.858 4.121 0.00 0.00 N+0 HETATM 39 C UNK 0 2.477 -4.224 3.072 0.00 0.00 C+0 HETATM 40 C UNK 0 2.593 -5.530 2.427 0.00 0.00 C+0 HETATM 41 C UNK 0 2.447 -6.760 3.244 0.00 0.00 C+0 HETATM 42 C UNK 0 1.149 -6.899 3.995 0.00 0.00 C+0 HETATM 43 C UNK 0 3.644 -7.204 4.016 0.00 0.00 C+0 HETATM 44 C UNK 0 1.026 -3.801 3.276 0.00 0.00 C+0 HETATM 45 O UNK 0 0.531 -3.816 4.378 0.00 0.00 O+0 HETATM 46 N UNK 0 0.369 -3.407 2.109 0.00 0.00 N+0 HETATM 47 C UNK 0 -1.004 -2.929 1.959 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.205 -2.571 0.525 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.484 -1.993 0.120 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.503 -2.089 0.833 0.00 0.00 O+0 HETATM 51 N UNK 0 -2.560 -1.287 -1.125 0.00 0.00 N+0 HETATM 52 C UNK 0 -3.676 -0.627 -1.709 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.291 0.071 -2.954 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.079 -0.056 -3.344 0.00 0.00 O+0 HETATM 55 N UNK 0 -4.132 0.874 -3.748 0.00 0.00 N+0 HETATM 56 C UNK 0 -3.597 1.540 -4.936 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.173 0.709 -6.045 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.509 1.293 -6.971 0.00 0.00 O+0 HETATM 59 N UNK 0 -3.430 -0.692 -6.199 0.00 0.00 N+0 HETATM 60 C UNK 0 -2.912 -1.385 -7.373 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.406 -1.384 -7.305 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.286 -0.460 -8.547 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.548 -2.669 -7.655 0.00 0.00 C+0 HETATM 64 O UNK 0 -4.529 -2.971 -6.871 0.00 0.00 O+0 HETATM 65 N UNK 0 -3.211 -3.580 -8.662 0.00 0.00 N+0 HETATM 66 C UNK 0 -2.116 -3.335 -9.565 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.554 -3.487 -11.022 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.337 -4.721 -11.286 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.755 -5.521 -10.107 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.976 -4.800 -8.826 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.664 -5.789 -7.721 0.00 0.00 C+0 HETATM 72 O UNK 0 -4.221 -6.901 -7.757 0.00 0.00 O+0 HETATM 73 N UNK 0 -2.781 -5.439 -6.707 0.00 0.00 N+0 HETATM 74 C UNK 0 -2.412 -6.295 -5.591 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.738 -6.698 -4.907 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.700 -7.539 -5.973 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.679 -5.495 -4.585 0.00 0.00 C+0 HETATM 78 O UNK 0 -1.426 -4.276 -4.896 0.00 0.00 O+0 HETATM 79 N UNK 0 -1.241 -5.927 -3.314 0.00 0.00 N+0 HETATM 80 C UNK 0 -0.566 -4.970 -2.445 0.00 0.00 C+0 HETATM 81 C UNK 0 0.724 -4.486 -3.040 0.00 0.00 C+0 HETATM 82 O UNK 0 1.176 -5.012 -4.089 0.00 0.00 O+0 HETATM 83 N UNK 0 1.439 -3.440 -2.440 0.00 0.00 N+0 HETATM 84 C UNK 0 2.721 -2.886 -2.907 0.00 0.00 C+0 HETATM 85 C UNK 0 2.481 -2.383 -4.371 0.00 0.00 C+0 HETATM 86 C UNK 0 3.754 -1.831 -4.961 0.00 0.00 C+0 HETATM 87 C UNK 0 4.854 -2.885 -4.997 0.00 0.00 C+0 HETATM 88 C UNK 0 3.430 -1.553 -6.443 0.00 0.00 C+0 HETATM 89 C UNK 0 3.082 -1.742 -2.080 0.00 0.00 C+0 HETATM 90 O UNK 0 2.098 -0.992 -1.718 0.00 0.00 O+0 HETATM 91 N UNK 0 4.350 -1.354 -1.627 0.00 0.00 N+0 HETATM 92 C UNK 0 4.521 -0.160 -0.789 0.00 0.00 C+0 HETATM 93 C UNK 0 3.711 -0.229 0.479 0.00 0.00 C+0 HETATM 94 C UNK 0 6.017 -0.158 -0.398 0.00 0.00 C+0 HETATM 95 C UNK 0 4.314 1.095 -1.515 0.00 0.00 C+0 HETATM 96 O UNK 0 4.213 1.075 -2.770 0.00 0.00 O+0 HETATM 97 N UNK 0 4.218 2.327 -0.861 0.00 0.00 N+0 HETATM 98 C UNK 0 4.024 3.541 -1.661 0.00 0.00 C+0 HETATM 99 C UNK 0 2.561 3.761 -1.957 0.00 0.00 C+0 HETATM 100 C UNK 0 2.357 4.949 -2.837 0.00 0.00 C+0 HETATM 101 C UNK 0 0.887 5.191 -3.139 0.00 0.00 C+0 HETATM 102 C UNK 0 3.097 4.646 -4.147 0.00 0.00 C+0 HETATM 103 C UNK 0 4.746 4.686 -1.055 0.00 0.00 C+0 HETATM 104 N UNK 0 4.392 5.037 0.287 0.00 0.00 N+0 HETATM 105 C UNK 0 3.103 5.578 0.652 0.00 0.00 C+0 HETATM 106 C UNK 0 3.210 6.746 1.616 0.00 0.00 C+0 HETATM 107 C UNK 0 4.416 6.770 2.467 0.00 0.00 C+0 HETATM 108 N UNK 0 5.164 5.543 2.494 0.00 0.00 N+1 HETATM 109 C UNK 0 5.308 4.891 1.395 0.00 0.00 C+0 HETATM 110 C UNK 0 6.511 4.030 1.488 0.00 0.00 C+0 HETATM 111 C UNK 0 6.514 3.697 2.972 0.00 0.00 C+0 HETATM 112 C UNK 0 5.825 4.869 3.580 0.00 0.00 C+0 HETATM 113 C UNK 0 -4.192 2.921 -5.244 0.00 0.00 C+0 HETATM 114 C UNK 0 -2.822 2.814 -4.681 0.00 0.00 C+0 HETATM 115 H UNK 0 -4.632 4.393 -2.029 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.669 3.028 -1.587 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.911 2.754 -1.612 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.161 2.429 0.540 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.678 1.632 -0.009 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.185 0.612 1.995 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.923 0.442 1.805 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.427 1.522 3.741 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.688 1.419 4.096 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.101 3.706 4.378 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.275 3.738 3.040 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.385 4.941 2.396 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.924 5.283 4.276 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.525 4.285 2.457 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.292 5.138 3.369 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.428 3.289 3.422 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.712 6.053 4.895 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.403 6.529 4.751 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.777 5.687 6.268 0.00 0.00 H+0 HETATM 134 H UNK 0 1.239 2.852 6.378 0.00 0.00 H+0 HETATM 135 H UNK 0 0.644 4.176 5.359 0.00 0.00 H+0 HETATM 136 H UNK 0 1.677 4.376 7.934 0.00 0.00 H+0 HETATM 137 H UNK 0 0.576 5.625 7.239 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.200 4.990 8.454 0.00 0.00 H+0 HETATM 139 H UNK 0 0.141 4.703 9.548 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.279 2.372 9.519 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.911 3.018 9.295 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.998 1.700 7.481 0.00 0.00 H+0 HETATM 143 H UNK 0 1.493 2.067 8.608 0.00 0.00 H+0 HETATM 144 H UNK 0 1.265 -0.735 10.032 0.00 0.00 H+0 HETATM 145 H UNK 0 2.559 -1.747 9.287 0.00 0.00 H+0 HETATM 146 H UNK 0 0.983 -1.615 8.439 0.00 0.00 H+0 HETATM 147 H UNK 0 3.983 -0.311 9.464 0.00 0.00 H+0 HETATM 148 H UNK 0 4.213 0.968 8.258 0.00 0.00 H+0 HETATM 149 H UNK 0 3.248 1.307 9.787 0.00 0.00 H+0 HETATM 150 H UNK 0 3.929 -1.901 7.850 0.00 0.00 H+0 HETATM 151 H UNK 0 5.694 -3.595 5.270 0.00 0.00 H+0 HETATM 152 H UNK 0 5.710 -3.055 6.999 0.00 0.00 H+0 HETATM 153 H UNK 0 4.441 -4.180 6.398 0.00 0.00 H+0 HETATM 154 H UNK 0 6.027 -1.563 4.718 0.00 0.00 H+0 HETATM 155 H UNK 0 4.551 -0.480 4.433 0.00 0.00 H+0 HETATM 156 H UNK 0 5.447 -0.412 5.971 0.00 0.00 H+0 HETATM 157 H UNK 0 4.061 -4.500 4.488 0.00 0.00 H+0 HETATM 158 H UNK 0 2.751 -3.443 2.235 0.00 0.00 H+0 HETATM 159 H UNK 0 1.877 -5.522 1.540 0.00 0.00 H+0 HETATM 160 H UNK 0 3.591 -5.582 1.922 0.00 0.00 H+0 HETATM 161 H UNK 0 2.339 -7.595 2.428 0.00 0.00 H+0 HETATM 162 H UNK 0 0.274 -6.594 3.412 0.00 0.00 H+0 HETATM 163 H UNK 0 1.170 -6.439 5.010 0.00 0.00 H+0 HETATM 164 H UNK 0 1.014 -7.996 4.211 0.00 0.00 H+0 HETATM 165 H UNK 0 3.441 -7.127 5.101 0.00 0.00 H+0 HETATM 166 H UNK 0 3.803 -8.321 3.840 0.00 0.00 H+0 HETATM 167 H UNK 0 4.576 -6.673 3.789 0.00 0.00 H+0 HETATM 168 H UNK 0 0.888 -3.442 1.161 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.173 -2.044 2.613 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.739 -3.679 2.244 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.130 -3.557 -0.036 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.329 -1.992 0.113 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.654 -1.256 -1.698 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.431 -1.410 -1.959 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.156 0.033 -0.955 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.138 1.030 -3.543 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.967 -1.183 -5.479 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.117 -0.929 -6.298 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.937 -0.682 -8.025 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.959 -2.389 -7.258 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.369 0.011 -8.926 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.678 -1.121 -9.355 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.083 0.254 -8.255 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.236 -4.016 -9.334 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.684 -2.322 -9.521 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.132 -2.565 -11.245 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.611 -3.530 -11.611 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.766 -5.412 -11.964 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.219 -4.418 -11.927 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.090 -6.408 -9.938 0.00 0.00 H+0 HETATM 191 H UNK 0 -4.746 -6.005 -10.386 0.00 0.00 H+0 HETATM 192 H UNK 0 -5.049 -4.480 -8.773 0.00 0.00 H+0 HETATM 193 H UNK 0 -2.305 -4.494 -6.712 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.346 -5.786 -4.803 0.00 0.00 H+0 HETATM 195 H UNK 0 -4.292 -7.418 -5.507 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.504 -7.039 -3.875 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.310 -7.459 -7.026 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.794 -7.766 -5.372 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.366 -8.416 -5.968 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.410 -6.911 -3.038 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.214 -4.080 -2.398 0.00 0.00 H+0 HETATM 202 H UNK 0 -0.379 -5.330 -1.449 0.00 0.00 H+0 HETATM 203 H UNK 0 1.019 -3.014 -1.559 0.00 0.00 H+0 HETATM 204 H UNK 0 3.433 -3.677 -3.041 0.00 0.00 H+0 HETATM 205 H UNK 0 2.185 -3.234 -4.989 0.00 0.00 H+0 HETATM 206 H UNK 0 1.688 -1.626 -4.393 0.00 0.00 H+0 HETATM 207 H UNK 0 4.133 -0.928 -4.495 0.00 0.00 H+0 HETATM 208 H UNK 0 5.309 -3.094 -4.034 0.00 0.00 H+0 HETATM 209 H UNK 0 4.373 -3.820 -5.347 0.00 0.00 H+0 HETATM 210 H UNK 0 5.587 -2.531 -5.736 0.00 0.00 H+0 HETATM 211 H UNK 0 2.744 -0.682 -6.484 0.00 0.00 H+0 HETATM 212 H UNK 0 4.322 -1.455 -7.054 0.00 0.00 H+0 HETATM 213 H UNK 0 2.882 -2.462 -6.780 0.00 0.00 H+0 HETATM 214 H UNK 0 5.163 -1.933 -1.901 0.00 0.00 H+0 HETATM 215 H UNK 0 3.096 0.703 0.524 0.00 0.00 H+0 HETATM 216 H UNK 0 3.009 -1.065 0.426 0.00 0.00 H+0 HETATM 217 H UNK 0 4.355 -0.270 1.392 0.00 0.00 H+0 HETATM 218 H UNK 0 6.620 0.095 -1.279 0.00 0.00 H+0 HETATM 219 H UNK 0 6.122 0.535 0.454 0.00 0.00 H+0 HETATM 220 H UNK 0 6.320 -1.190 -0.109 0.00 0.00 H+0 HETATM 221 H UNK 0 4.278 2.417 0.151 0.00 0.00 H+0 HETATM 222 H UNK 0 4.473 3.310 -2.652 0.00 0.00 H+0 HETATM 223 H UNK 0 1.921 3.805 -1.079 0.00 0.00 H+0 HETATM 224 H UNK 0 2.194 2.857 -2.545 0.00 0.00 H+0 HETATM 225 H UNK 0 2.807 5.845 -2.420 0.00 0.00 H+0 HETATM 226 H UNK 0 0.805 6.094 -3.784 0.00 0.00 H+0 HETATM 227 H UNK 0 0.299 5.315 -2.216 0.00 0.00 H+0 HETATM 228 H UNK 0 0.544 4.345 -3.779 0.00 0.00 H+0 HETATM 229 H UNK 0 4.158 4.845 -3.947 0.00 0.00 H+0 HETATM 230 H UNK 0 2.939 3.546 -4.327 0.00 0.00 H+0 HETATM 231 H UNK 0 2.663 5.164 -5.003 0.00 0.00 H+0 HETATM 232 H UNK 0 4.628 5.576 -1.708 0.00 0.00 H+0 HETATM 233 H UNK 0 5.843 4.446 -1.142 0.00 0.00 H+0 HETATM 234 H UNK 0 2.469 5.923 -0.161 0.00 0.00 H+0 HETATM 235 H UNK 0 2.599 4.759 1.258 0.00 0.00 H+0 HETATM 236 H UNK 0 2.295 6.816 2.259 0.00 0.00 H+0 HETATM 237 H UNK 0 3.186 7.713 1.028 0.00 0.00 H+0 HETATM 238 H UNK 0 4.106 7.050 3.527 0.00 0.00 H+0 HETATM 239 H UNK 0 5.074 7.638 2.174 0.00 0.00 H+0 HETATM 240 H UNK 0 7.396 4.611 1.192 0.00 0.00 H+0 HETATM 241 H UNK 0 6.425 3.074 0.947 0.00 0.00 H+0 HETATM 242 H UNK 0 5.857 2.786 3.111 0.00 0.00 H+0 HETATM 243 H UNK 0 7.530 3.527 3.308 0.00 0.00 H+0 HETATM 244 H UNK 0 5.130 4.621 4.410 0.00 0.00 H+0 HETATM 245 H UNK 0 6.619 5.578 3.949 0.00 0.00 H+0 HETATM 246 H UNK 0 -4.365 3.215 -6.283 0.00 0.00 H+0 HETATM 247 H UNK 0 -4.962 3.321 -4.539 0.00 0.00 H+0 HETATM 248 H UNK 0 -2.628 3.125 -3.651 0.00 0.00 H+0 HETATM 249 H UNK 0 -1.973 2.972 -5.365 0.00 0.00 H+0 CONECT 1 2 115 116 117 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 9 CONECT 5 4 6 118 119 CONECT 6 5 7 120 121 CONECT 7 6 8 122 123 CONECT 8 7 9 124 125 CONECT 9 8 10 4 126 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 127 CONECT 13 12 14 15 16 CONECT 14 13 128 129 130 CONECT 15 13 131 132 133 CONECT 16 13 17 18 CONECT 17 16 CONECT 18 16 19 23 CONECT 19 18 20 134 135 CONECT 20 19 21 136 137 CONECT 21 20 22 138 139 CONECT 22 21 23 140 141 CONECT 23 22 24 18 142 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 143 CONECT 27 26 28 29 30 CONECT 28 27 144 145 146 CONECT 29 27 147 148 149 CONECT 30 27 31 32 CONECT 31 30 CONECT 32 30 33 150 CONECT 33 32 34 35 36 CONECT 34 33 151 152 153 CONECT 35 33 154 155 156 CONECT 36 33 37 38 CONECT 37 36 CONECT 38 36 39 157 CONECT 39 38 40 44 158 CONECT 40 39 41 159 160 CONECT 41 40 42 43 161 CONECT 42 41 162 163 164 CONECT 43 41 165 166 167 CONECT 44 39 45 46 CONECT 45 44 CONECT 46 44 47 168 CONECT 47 46 48 169 170 CONECT 48 47 49 171 172 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 173 CONECT 52 51 53 174 175 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 176 CONECT 56 55 57 113 114 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 177 CONECT 60 59 61 62 63 CONECT 61 60 178 179 180 CONECT 62 60 181 182 183 CONECT 63 60 64 65 CONECT 64 63 CONECT 65 63 66 70 CONECT 66 65 67 184 185 CONECT 67 66 68 186 187 CONECT 68 67 69 188 189 CONECT 69 68 70 190 191 CONECT 70 69 71 65 192 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 193 CONECT 74 73 75 76 77 CONECT 75 74 194 195 196 CONECT 76 74 197 198 199 CONECT 77 74 78 79 CONECT 78 77 CONECT 79 77 80 200 CONECT 80 79 81 201 202 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 203 CONECT 84 83 85 89 204 CONECT 85 84 86 205 206 CONECT 86 85 87 88 207 CONECT 87 86 208 209 210 CONECT 88 86 211 212 213 CONECT 89 84 90 91 CONECT 90 89 CONECT 91 89 92 214 CONECT 92 91 93 94 95 CONECT 93 92 215 216 217 CONECT 94 92 218 219 220 CONECT 95 92 96 97 CONECT 96 95 CONECT 97 95 98 221 CONECT 98 97 99 103 222 CONECT 99 98 100 223 224 CONECT 100 99 101 102 225 CONECT 101 100 226 227 228 CONECT 102 100 229 230 231 CONECT 103 98 104 232 233 CONECT 104 103 105 109 CONECT 105 104 106 234 235 CONECT 106 105 107 236 237 CONECT 107 106 108 238 239 CONECT 108 107 109 112 CONECT 109 108 110 104 CONECT 110 109 111 240 241 CONECT 111 110 112 242 243 CONECT 112 111 108 244 245 CONECT 113 56 114 246 247 CONECT 114 113 56 248 249 CONECT 115 1 CONECT 116 1 CONECT 117 1 CONECT 118 5 CONECT 119 5 CONECT 120 6 CONECT 121 6 CONECT 122 7 CONECT 123 7 CONECT 124 8 CONECT 125 8 CONECT 126 9 CONECT 127 12 CONECT 128 14 CONECT 129 14 CONECT 130 14 CONECT 131 15 CONECT 132 15 CONECT 133 15 CONECT 134 19 CONECT 135 19 CONECT 136 20 CONECT 137 20 CONECT 138 21 CONECT 139 21 CONECT 140 22 CONECT 141 22 CONECT 142 23 CONECT 143 26 CONECT 144 28 CONECT 145 28 CONECT 146 28 CONECT 147 29 CONECT 148 29 CONECT 149 29 CONECT 150 32 CONECT 151 34 CONECT 152 34 CONECT 153 34 CONECT 154 35 CONECT 155 35 CONECT 156 35 CONECT 157 38 CONECT 158 39 CONECT 159 40 CONECT 160 40 CONECT 161 41 CONECT 162 42 CONECT 163 42 CONECT 164 42 CONECT 165 43 CONECT 166 43 CONECT 167 43 CONECT 168 46 CONECT 169 47 CONECT 170 47 CONECT 171 48 CONECT 172 48 CONECT 173 51 CONECT 174 52 CONECT 175 52 CONECT 176 55 CONECT 177 59 CONECT 178 61 CONECT 179 61 CONECT 180 61 CONECT 181 62 CONECT 182 62 CONECT 183 62 CONECT 184 66 CONECT 185 66 CONECT 186 67 CONECT 187 67 CONECT 188 68 CONECT 189 68 CONECT 190 69 CONECT 191 69 CONECT 192 70 CONECT 193 73 CONECT 194 75 CONECT 195 75 CONECT 196 75 CONECT 197 76 CONECT 198 76 CONECT 199 76 CONECT 200 79 CONECT 201 80 CONECT 202 80 CONECT 203 83 CONECT 204 84 CONECT 205 85 CONECT 206 85 CONECT 207 86 CONECT 208 87 CONECT 209 87 CONECT 210 87 CONECT 211 88 CONECT 212 88 CONECT 213 88 CONECT 214 91 CONECT 215 93 CONECT 216 93 CONECT 217 93 CONECT 218 94 CONECT 219 94 CONECT 220 94 CONECT 221 97 CONECT 222 98 CONECT 223 99 CONECT 224 99 CONECT 225 100 CONECT 226 101 CONECT 227 101 CONECT 228 101 CONECT 229 102 CONECT 230 102 CONECT 231 102 CONECT 232 103 CONECT 233 103 CONECT 234 105 CONECT 235 105 CONECT 236 106 CONECT 237 106 CONECT 238 107 CONECT 239 107 CONECT 240 110 CONECT 241 110 CONECT 242 111 CONECT 243 111 CONECT 244 112 CONECT 245 112 CONECT 246 113 CONECT 247 113 CONECT 248 114 CONECT 249 114 MASTER 0 0 0 0 0 0 0 0 249 0 508 0 END SMILES for NP0006491 (Neoefrapeptin N)[H]N(C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)[C@@]2([H])N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([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])C(=O)N([H])C1(C(=O)N([H])C(C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])C(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C([H])([H])N2C3=[N+](C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2([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])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])C1([H])[H] INCHI for NP0006491 (Neoefrapeptin N)InChI=1S/C80H134N18O16/c1-48(2)42-52(47-95-38-27-37-94-36-26-31-61(94)95)84-68(109)75(10,11)88-63(104)54(44-50(5)6)85-59(101)45-83-67(108)74(8,9)89-65(106)56-29-22-25-41-98(56)73(114)79(18,19)93-71(112)80(33-34-80)87-60(102)46-82-58(100)32-35-81-62(103)53(43-49(3)4)86-69(110)76(12,13)92-70(111)77(14,15)90-66(107)57-30-21-24-40-97(57)72(113)78(16,17)91-64(105)55-28-20-23-39-96(55)51(7)99/h48-50,52-57H,20-47H2,1-19H3,(H12-,81,82,83,84,85,86,87,88,89,90,91,92,93,100,101,102,103,104,105,106,107,108,109,110,111,112)/p+1/t52-,53-,54-,55-,56-,57+/m0/s1 3D Structure for NP0006491 (Neoefrapeptin N) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C80H135N18O16 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1605.0690 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1604.02980 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 1-[(2S)-2-{2-[(2S)-2-[2-(2-{[(2S)-1-(2-{[1-(2-{3-[(2S)-2-[2-(2-{[(2R)-1-(2-{[(2S)-1-acetylpiperidin-2-yl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)-2-methylpropanamido]-4-methylpentanamido]propanamido}acetamido)cyclopropyl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)acetamido]-4-methylpentanamido]-2-methylpropanamido}-4-methylpentyl]-1H,2H,3H,4H,6H,7H,8H-5lambda5-pyrrolo[1,2-a]pyrimidin-5-ylium | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 1-[(2S)-2-{2-[(2S)-2-[2-(2-{[(2S)-1-(2-{[1-(2-{3-[(2S)-2-[2-(2-{[(2R)-1-(2-{[(2S)-1-acetylpiperidin-2-yl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)-2-methylpropanamido]-4-methylpentanamido]propanamido}acetamido)cyclopropyl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)acetamido]-4-methylpentanamido]-2-methylpropanamido}-4-methylpentyl]-2H,3H,4H,6H,7H,8H-5lambda5-pyrrolo[1,2-a]pyrimidin-5-ylium | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H](CN1CCC[N+]2=C1CCC2)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H]1CCCCN1C(=O)C(C)(C)NC(=O)C1(CC1)NC(=O)CNC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C1CCCCN1C(=O)C(C)(C)NC(=O)[C@@H]1CCCCN1C(C)=O | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C80H134N18O16/c1-48(2)42-52(47-95-38-27-37-94-36-26-31-61(94)95)84-68(109)75(10,11)88-63(104)54(44-50(5)6)85-59(101)45-83-67(108)74(8,9)89-65(106)56-29-22-25-41-98(56)73(114)79(18,19)93-71(112)80(33-34-80)87-60(102)46-82-58(100)32-35-81-62(103)53(43-49(3)4)86-69(110)76(12,13)92-70(111)77(14,15)90-66(107)57-30-21-24-40-97(57)72(113)78(16,17)91-64(105)55-28-20-23-39-96(55)51(7)99/h48-50,52-57H,20-47H2,1-19H3,(H12-,81,82,83,84,85,86,87,88,89,90,91,92,93,100,101,102,103,104,105,106,107,108,109,110,111,112)/p+1/t52-,53-,54-,55-,56-,57?/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VIQJIFLMCJXDOX-VZYCVPBDSA-O | ||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA004778 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443790 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584429 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
