Showing NP-Card for Bergofungin (NP0023260)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:22:05 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:16 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023260 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bergofungin | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bergofungin is found in Emericellopsis donezkii. Bergofungin was first documented in 1996 (PMID: 8823517). Based on a literature review very few articles have been published on N-{1-[4-hydroxy-2-({1-[(1-hydroxy-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl}-2-({hydroxy[4-hydroxy-1-(2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-methylbutylidene}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 NP0023260 (Bergofungin)
Mrv1652307042108173D
228230 0 0 0 0 999 V2000
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107227 1 0 0 0 0
108228 1 0 0 0 0
M END
3D MOL for NP0023260 (Bergofungin)
RDKit 3D
228230 0 0 0 0 0 0 0 0999 V2000
8.0027 2.5088 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2218 2.8025 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
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108228 1 0
M END
3D SDF for NP0023260 (Bergofungin)
Mrv1652307042108173D
228230 0 0 0 0 999 V2000
8.0027 2.5088 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2218 2.8025 -0.6580 C 0 0 2 0 0 0 0 0 0 0 0 0
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90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
93 95 1 0 0 0 0
93 96 1 6 0 0 0
96 97 2 0 0 0 0
96 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
99102 1 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
106107 1 0 0 0 0
107108 2 0 0 0 0
22 17 1 0 0 0 0
89 84 1 0 0 0 0
108103 1 0 0 0 0
1109 1 0 0 0 0
1110 1 0 0 0 0
1111 1 0 0 0 0
2112 1 0 0 0 0
2113 1 0 0 0 0
4114 1 0 0 0 0
4115 1 0 0 0 0
4116 1 0 0 0 0
5117 1 0 0 0 0
8118 1 1 0 0 0
9119 1 0 0 0 0
9120 1 0 0 0 0
10121 1 0 0 0 0
10122 1 0 0 0 0
12123 1 0 0 0 0
12124 1 0 0 0 0
14125 1 0 0 0 0
17126 1 6 0 0 0
18127 1 0 0 0 0
18128 1 0 0 0 0
19129 1 1 0 0 0
20130 1 0 0 0 0
21131 1 0 0 0 0
21132 1 0 0 0 0
26133 1 0 0 0 0
26134 1 0 0 0 0
26135 1 0 0 0 0
27136 1 0 0 0 0
27137 1 0 0 0 0
27138 1 0 0 0 0
28139 1 0 0 0 0
32140 1 0 0 0 0
32141 1 0 0 0 0
32142 1 0 0 0 0
33143 1 0 0 0 0
33144 1 0 0 0 0
33145 1 0 0 0 0
34146 1 0 0 0 0
37147 1 1 0 0 0
38148 1 0 0 0 0
38149 1 0 0 0 0
39150 1 6 0 0 0
40151 1 0 0 0 0
40152 1 0 0 0 0
40153 1 0 0 0 0
41154 1 0 0 0 0
41155 1 0 0 0 0
41156 1 0 0 0 0
42157 1 0 0 0 0
45158 1 0 0 0 0
45159 1 0 0 0 0
46160 1 0 0 0 0
49161 1 6 0 0 0
50162 1 0 0 0 0
54163 1 0 0 0 0
54164 1 0 0 0 0
54165 1 0 0 0 0
55166 1 0 0 0 0
55167 1 0 0 0 0
55168 1 0 0 0 0
56169 1 0 0 0 0
60170 1 0 0 0 0
60171 1 0 0 0 0
60172 1 0 0 0 0
61173 1 0 0 0 0
61174 1 0 0 0 0
61175 1 0 0 0 0
62176 1 0 0 0 0
66177 1 0 0 0 0
66178 1 0 0 0 0
66179 1 0 0 0 0
67180 1 0 0 0 0
67181 1 0 0 0 0
67182 1 0 0 0 0
68183 1 0 0 0 0
71184 1 1 0 0 0
72185 1 0 0 0 0
74186 1 0 0 0 0
74187 1 0 0 0 0
74188 1 0 0 0 0
76189 1 1 0 0 0
77190 1 0 0 0 0
77191 1 0 0 0 0
77192 1 0 0 0 0
78193 1 0 0 0 0
78194 1 0 0 0 0
78195 1 0 0 0 0
79196 1 1 0 0 0
80197 1 0 0 0 0
80198 1 0 0 0 0
80199 1 0 0 0 0
81200 1 0 0 0 0
81201 1 0 0 0 0
81202 1 0 0 0 0
85203 1 0 0 0 0
85204 1 0 0 0 0
86205 1 6 0 0 0
87206 1 0 0 0 0
88207 1 0 0 0 0
88208 1 0 0 0 0
89209 1 1 0 0 0
92210 1 0 0 0 0
94211 1 0 0 0 0
94212 1 0 0 0 0
94213 1 0 0 0 0
95214 1 0 0 0 0
95215 1 0 0 0 0
95216 1 0 0 0 0
98217 1 0 0 0 0
99218 1 6 0 0 0
100219 1 0 0 0 0
100220 1 0 0 0 0
101221 1 0 0 0 0
102222 1 0 0 0 0
102223 1 0 0 0 0
104224 1 0 0 0 0
105225 1 0 0 0 0
106226 1 0 0 0 0
107227 1 0 0 0 0
108228 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023260
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)C(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])(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])[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])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C73H120N16O19/c1-22-73(21,66(108)89-36-45(93)33-49(89)57(99)82-67(9,10)60(102)77-43(37-90)31-42-26-24-23-25-27-42)84-54(96)46(28-29-50(74)94)79-56(98)48-32-44(92)35-88(48)65(107)72(19,20)87-63(105)69(13,14)81-55(97)47(30-38(2)3)78-51(95)34-75-58(100)52(39(4)5)80-61(103)68(11,12)85-64(106)71(17,18)86-62(104)70(15,16)83-59(101)53(40(6)7)76-41(8)91/h23-27,38-40,43-49,52-53,90,92-93H,22,28-37H2,1-21H3,(H2,74,94)(H,75,100)(H,76,91)(H,77,102)(H,78,95)(H,79,98)(H,80,103)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,106)(H,86,104)(H,87,105)/t43-,44-,45+,46-,47+,48+,49-,52+,53-,73+/m0/s1
> <INCHI_KEY>
YOMNVVBADFJOPW-UHFFFAOYSA-N
> <FORMULA>
C73H120N16O19
> <MOLECULAR_WEIGHT>
1525.856
> <EXACT_MASS>
1524.891565708
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
228
> <JCHEM_AVERAGE_POLARIZABILITY>
164.08416939715977
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(2R,4S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-[2-(2-{2-[(2S)-2-acetamido-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
> <JCHEM_LOGP>
-3.8330162803333323
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.737666434748375
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.38096708346453
> <JCHEM_POLAR_SURFACE_AREA>
522.6999999999997
> <JCHEM_REFRACTIVITY>
392.17090000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2R,4S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-[2-(2-{2-[(2S)-2-acetamido-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023260 (Bergofungin)
RDKit 3D
228230 0 0 0 0 0 0 0 0999 V2000
8.0027 2.5088 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2218 2.8025 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0382 1.4764 -0.3602 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1821 1.8724 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1136 0.5504 0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0043 0.5279 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4367 1.5143 1.4470 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4218 -0.8393 1.2921 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5285 -1.6503 1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0636 -1.0598 3.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1868 -1.9159 3.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3282 -2.4032 4.9142 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0541 -2.2272 2.7202 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9071 -1.4190 0.1047 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8277 -2.3157 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2376 -2.6641 1.0655 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3499 -2.8778 -1.2841 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6024 -4.3917 -1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5281 -4.9589 -2.0567 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0786 -5.1512 -3.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4174 -3.9462 -2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8705 -2.8679 -1.2387 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2268 -1.9657 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8944 -0.9541 0.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8607 -2.0932 0.0874 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9079 -1.7807 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4530 -3.3957 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7034 -1.0462 1.1171 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6003 0.2991 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6355 0.7021 -0.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3891 1.3561 1.8447 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1431 1.0011 3.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9274 2.6452 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 1.4416 1.9344 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9490 1.6202 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4667 1.7811 -0.3059 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3989 1.5988 0.9744 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0206 2.4983 1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8004 3.9605 1.8120 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4042 4.4449 1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6450 4.6530 2.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0964 1.5734 -0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1372 0.6743 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4780 -0.1170 0.4941 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9164 0.5718 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9763 -0.4457 -1.4685 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9111 -0.1785 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8565 0.9289 0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9784 -1.1071 -0.0734 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9775 -0.4563 0.7757 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3538 -0.6241 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6529 -1.3569 -0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4961 -0.0562 1.2193 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3528 -0.2712 2.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5336 1.4605 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6880 -0.6935 0.7131 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.3129 -0.5131 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8428 0.3614 -1.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4517 -1.3216 -0.9205 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.9522 -2.4736 -1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0074 -2.0944 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5422 -0.7210 -1.5965 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.4194 0.1691 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2479 0.5053 0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.6159 0.7318 -1.6783 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.4912 2.1979 -1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8623 -0.0850 -2.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.7279 0.5716 -0.7236 N 0 0 0 0 0 0 0 0 0 0 0 0
-20.0789 0.7951 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.5472 1.1873 -2.1094 O 0 0 0 0 0 0 0 0 0 0 0 0
-21.0837 0.5352 0.0699 C 0 0 1 0 0 0 0 0 0 0 0 0
-22.3869 1.1091 -0.2974 N 0 0 0 0 0 0 0 0 0 0 0 0
-22.9955 1.9265 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.3109 2.5703 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.3647 2.0323 1.8055 O 0 0 0 0 0 0 0 0 0 0 0 0
-21.2993 -0.9574 0.1862 C 0 0 1 0 0 0 0 0 0 0 0 0
-21.8177 -1.4855 -1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.0166 -1.6706 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3222 -2.2479 0.6964 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3304 -3.0204 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3584 -3.1175 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4609 1.0386 -1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4603 1.0827 -2.5798 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6746 0.6056 -2.2417 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0474 0.6007 -3.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3541 -0.8951 -3.8960 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1161 -1.5470 -4.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9328 -1.3339 -2.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6499 -0.2122 -1.5970 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7922 0.2657 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4572 -0.6956 -0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3165 1.5613 -0.7863 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5120 1.7279 0.0603 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1976 1.2798 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0521 3.1177 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5466 0.8422 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4848 0.6710 -1.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5538 0.2322 0.2521 N 0 0 0 0 0 0 0 0 0 0 0 0
18.5420 -0.6006 -0.3979 C 0 0 2 0 0 0 0 0 0 0 0 0
18.2314 -2.0360 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1332 -2.9289 -0.5222 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9263 -0.2005 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0411 1.2547 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6876 2.1631 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7277 3.5154 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1251 3.9232 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4809 3.0203 -1.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4343 1.6616 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0534 2.8295 -2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1674 3.1306 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6308 1.4585 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9448 3.2182 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8628 3.4863 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8264 2.5856 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7580 1.0652 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8528 2.5423 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3472 -0.4803 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6712 -0.7173 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0472 -2.6377 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3024 -1.8843 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3031 0.0103 3.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2491 -1.1736 3.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9054 -1.9764 5.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8990 -3.2893 5.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4030 -1.1712 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7211 -2.4394 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4162 -4.6626 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6213 -4.6060 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1130 -5.9260 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5306 -4.2996 -3.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 -4.3487 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 -3.5646 -3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4713 -1.2792 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1013 -1.0774 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4627 -2.7059 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1230 -3.2606 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5503 -3.8198 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2329 -4.1495 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6728 -1.3241 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 1.9074 3.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6086 0.5426 3.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 0.3548 2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6235 2.7670 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0342 2.7300 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5509 3.5553 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5121 1.3697 2.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6248 0.5445 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1345 2.3109 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7027 2.1642 3.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2188 4.3007 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7621 4.2125 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3724 5.5659 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8315 4.0531 2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0482 5.6389 2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4674 3.9840 3.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0257 4.8392 3.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7957 2.2157 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2772 0.2629 -2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4286 1.4992 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9547 -1.2752 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4904 -1.5748 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6711 0.1103 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3029 0.0859 3.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4870 0.3211 3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1840 -1.3262 2.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2263 1.7257 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5754 1.8052 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8383 1.8897 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1472 -1.3860 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1139 -2.0714 -2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7996 -2.8150 -2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023260 (Bergofungin)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 8.003 2.509 -1.463 0.00 0.00 C+0 HETATM 2 C UNK 0 9.222 2.803 -0.658 0.00 0.00 C+0 HETATM 3 C UNK 0 10.038 1.476 -0.360 0.00 0.00 C+0 HETATM 4 C UNK 0 11.182 1.872 0.458 0.00 0.00 C+0 HETATM 5 N UNK 0 9.114 0.550 0.144 0.00 0.00 N+0 HETATM 6 C UNK 0 8.004 0.528 0.962 0.00 0.00 C+0 HETATM 7 O UNK 0 7.437 1.514 1.447 0.00 0.00 O+0 HETATM 8 C UNK 0 7.422 -0.839 1.292 0.00 0.00 C+0 HETATM 9 C UNK 0 8.528 -1.650 1.897 0.00 0.00 C+0 HETATM 10 C UNK 0 9.064 -1.060 3.200 0.00 0.00 C+0 HETATM 11 C UNK 0 10.187 -1.916 3.599 0.00 0.00 C+0 HETATM 12 N UNK 0 10.328 -2.403 4.914 0.00 0.00 N+0 HETATM 13 O UNK 0 11.054 -2.227 2.720 0.00 0.00 O+0 HETATM 14 N UNK 0 6.907 -1.419 0.105 0.00 0.00 N+0 HETATM 15 C UNK 0 5.828 -2.316 0.030 0.00 0.00 C+0 HETATM 16 O UNK 0 5.238 -2.664 1.065 0.00 0.00 O+0 HETATM 17 C UNK 0 5.350 -2.878 -1.284 0.00 0.00 C+0 HETATM 18 C UNK 0 5.602 -4.392 -1.185 0.00 0.00 C+0 HETATM 19 C UNK 0 4.528 -4.959 -2.057 0.00 0.00 C+0 HETATM 20 O UNK 0 5.079 -5.151 -3.329 0.00 0.00 O+0 HETATM 21 C UNK 0 3.417 -3.946 -2.065 0.00 0.00 C+0 HETATM 22 N UNK 0 3.870 -2.868 -1.239 0.00 0.00 N+0 HETATM 23 C UNK 0 3.227 -1.966 -0.380 0.00 0.00 C+0 HETATM 24 O UNK 0 3.894 -0.954 0.044 0.00 0.00 O+0 HETATM 25 C UNK 0 1.861 -2.093 0.087 0.00 0.00 C+0 HETATM 26 C UNK 0 0.908 -1.781 -1.071 0.00 0.00 C+0 HETATM 27 C UNK 0 1.453 -3.396 0.684 0.00 0.00 C+0 HETATM 28 N UNK 0 1.703 -1.046 1.117 0.00 0.00 N+0 HETATM 29 C UNK 0 1.600 0.299 0.740 0.00 0.00 C+0 HETATM 30 O UNK 0 1.636 0.702 -0.423 0.00 0.00 O+0 HETATM 31 C UNK 0 1.389 1.356 1.845 0.00 0.00 C+0 HETATM 32 C UNK 0 2.143 1.001 3.034 0.00 0.00 C+0 HETATM 33 C UNK 0 1.927 2.645 1.260 0.00 0.00 C+0 HETATM 34 N UNK 0 -0.064 1.442 1.934 0.00 0.00 N+0 HETATM 35 C UNK 0 -0.949 1.620 0.843 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.467 1.781 -0.306 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.399 1.599 0.974 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.021 2.498 1.966 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.800 3.961 1.812 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.404 4.445 1.876 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.645 4.653 2.860 0.00 0.00 C+0 HETATM 42 N UNK 0 -3.096 1.573 -0.295 0.00 0.00 N+0 HETATM 43 C UNK 0 -4.137 0.674 -0.456 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.478 -0.117 0.494 0.00 0.00 O+0 HETATM 45 C UNK 0 -4.916 0.572 -1.736 0.00 0.00 C+0 HETATM 46 N UNK 0 -5.976 -0.446 -1.468 0.00 0.00 N+0 HETATM 47 C UNK 0 -6.911 -0.179 -0.471 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.856 0.929 0.155 0.00 0.00 O+0 HETATM 49 C UNK 0 -7.978 -1.107 -0.073 0.00 0.00 C+0 HETATM 50 N UNK 0 -8.977 -0.456 0.776 0.00 0.00 N+0 HETATM 51 C UNK 0 -10.354 -0.624 0.476 0.00 0.00 C+0 HETATM 52 O UNK 0 -10.653 -1.357 -0.547 0.00 0.00 O+0 HETATM 53 C UNK 0 -11.496 -0.056 1.219 0.00 0.00 C+0 HETATM 54 C UNK 0 -11.353 -0.271 2.697 0.00 0.00 C+0 HETATM 55 C UNK 0 -11.534 1.460 1.008 0.00 0.00 C+0 HETATM 56 N UNK 0 -12.688 -0.694 0.713 0.00 0.00 N+0 HETATM 57 C UNK 0 -13.313 -0.513 -0.541 0.00 0.00 C+0 HETATM 58 O UNK 0 -12.843 0.361 -1.310 0.00 0.00 O+0 HETATM 59 C UNK 0 -14.452 -1.322 -0.921 0.00 0.00 C+0 HETATM 60 C UNK 0 -13.952 -2.474 -1.857 0.00 0.00 C+0 HETATM 61 C UNK 0 -15.007 -2.094 0.308 0.00 0.00 C+0 HETATM 62 N UNK 0 -15.542 -0.721 -1.597 0.00 0.00 N+0 HETATM 63 C UNK 0 -16.419 0.169 -0.967 0.00 0.00 C+0 HETATM 64 O UNK 0 -16.248 0.505 0.224 0.00 0.00 O+0 HETATM 65 C UNK 0 -17.616 0.732 -1.678 0.00 0.00 C+0 HETATM 66 C UNK 0 -17.491 2.198 -1.965 0.00 0.00 C+0 HETATM 67 C UNK 0 -17.862 -0.085 -2.913 0.00 0.00 C+0 HETATM 68 N UNK 0 -18.728 0.572 -0.724 0.00 0.00 N+0 HETATM 69 C UNK 0 -20.079 0.795 -1.029 0.00 0.00 C+0 HETATM 70 O UNK 0 -20.547 1.187 -2.109 0.00 0.00 O+0 HETATM 71 C UNK 0 -21.084 0.535 0.070 0.00 0.00 C+0 HETATM 72 N UNK 0 -22.387 1.109 -0.297 0.00 0.00 N+0 HETATM 73 C UNK 0 -22.995 1.927 0.758 0.00 0.00 C+0 HETATM 74 C UNK 0 -24.311 2.570 0.507 0.00 0.00 C+0 HETATM 75 O UNK 0 -22.365 2.032 1.806 0.00 0.00 O+0 HETATM 76 C UNK 0 -21.299 -0.957 0.186 0.00 0.00 C+0 HETATM 77 C UNK 0 -21.818 -1.486 -1.151 0.00 0.00 C+0 HETATM 78 C UNK 0 -20.017 -1.671 0.475 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.322 -2.248 0.696 0.00 0.00 C+0 HETATM 80 C UNK 0 -6.330 -3.020 -0.107 0.00 0.00 C+0 HETATM 81 C UNK 0 -8.358 -3.118 1.316 0.00 0.00 C+0 HETATM 82 C UNK 0 10.461 1.039 -1.750 0.00 0.00 C+0 HETATM 83 O UNK 0 9.460 1.083 -2.580 0.00 0.00 O+0 HETATM 84 N UNK 0 11.675 0.606 -2.242 0.00 0.00 N+0 HETATM 85 C UNK 0 12.047 0.601 -3.676 0.00 0.00 C+0 HETATM 86 C UNK 0 12.354 -0.895 -3.896 0.00 0.00 C+0 HETATM 87 O UNK 0 11.116 -1.547 -4.109 0.00 0.00 O+0 HETATM 88 C UNK 0 12.933 -1.334 -2.595 0.00 0.00 C+0 HETATM 89 C UNK 0 12.650 -0.212 -1.597 0.00 0.00 C+0 HETATM 90 C UNK 0 13.792 0.266 -0.911 0.00 0.00 C+0 HETATM 91 O UNK 0 14.457 -0.696 -0.277 0.00 0.00 O+0 HETATM 92 N UNK 0 14.316 1.561 -0.786 0.00 0.00 N+0 HETATM 93 C UNK 0 15.512 1.728 0.060 0.00 0.00 C+0 HETATM 94 C UNK 0 15.198 1.280 1.473 0.00 0.00 C+0 HETATM 95 C UNK 0 16.052 3.118 0.089 0.00 0.00 C+0 HETATM 96 C UNK 0 16.547 0.842 -0.562 0.00 0.00 C+0 HETATM 97 O UNK 0 16.485 0.671 -1.803 0.00 0.00 O+0 HETATM 98 N UNK 0 17.554 0.232 0.252 0.00 0.00 N+0 HETATM 99 C UNK 0 18.542 -0.601 -0.398 0.00 0.00 C+0 HETATM 100 C UNK 0 18.231 -2.036 0.048 0.00 0.00 C+0 HETATM 101 O UNK 0 19.133 -2.929 -0.522 0.00 0.00 O+0 HETATM 102 C UNK 0 19.926 -0.201 0.089 0.00 0.00 C+0 HETATM 103 C UNK 0 20.041 1.255 -0.234 0.00 0.00 C+0 HETATM 104 C UNK 0 19.688 2.163 0.735 0.00 0.00 C+0 HETATM 105 C UNK 0 19.728 3.515 0.463 0.00 0.00 C+0 HETATM 106 C UNK 0 20.125 3.923 -0.780 0.00 0.00 C+0 HETATM 107 C UNK 0 20.481 3.020 -1.763 0.00 0.00 C+0 HETATM 108 C UNK 0 20.434 1.662 -1.477 0.00 0.00 C+0 HETATM 109 H UNK 0 8.053 2.829 -2.500 0.00 0.00 H+0 HETATM 110 H UNK 0 7.167 3.131 -0.998 0.00 0.00 H+0 HETATM 111 H UNK 0 7.631 1.458 -1.298 0.00 0.00 H+0 HETATM 112 H UNK 0 8.945 3.218 0.323 0.00 0.00 H+0 HETATM 113 H UNK 0 9.863 3.486 -1.213 0.00 0.00 H+0 HETATM 114 H UNK 0 10.826 2.586 1.294 0.00 0.00 H+0 HETATM 115 H UNK 0 11.758 1.065 0.908 0.00 0.00 H+0 HETATM 116 H UNK 0 11.853 2.542 -0.137 0.00 0.00 H+0 HETATM 117 H UNK 0 9.347 -0.480 -0.245 0.00 0.00 H+0 HETATM 118 H UNK 0 6.671 -0.717 2.119 0.00 0.00 H+0 HETATM 119 H UNK 0 8.047 -2.638 2.196 0.00 0.00 H+0 HETATM 120 H UNK 0 9.302 -1.884 1.175 0.00 0.00 H+0 HETATM 121 H UNK 0 9.303 0.010 3.125 0.00 0.00 H+0 HETATM 122 H UNK 0 8.249 -1.174 3.977 0.00 0.00 H+0 HETATM 123 H UNK 0 9.905 -1.976 5.769 0.00 0.00 H+0 HETATM 124 H UNK 0 10.899 -3.289 5.114 0.00 0.00 H+0 HETATM 125 H UNK 0 7.403 -1.171 -0.805 0.00 0.00 H+0 HETATM 126 H UNK 0 5.721 -2.439 -2.165 0.00 0.00 H+0 HETATM 127 H UNK 0 5.416 -4.663 -0.105 0.00 0.00 H+0 HETATM 128 H UNK 0 6.621 -4.606 -1.489 0.00 0.00 H+0 HETATM 129 H UNK 0 4.113 -5.926 -1.645 0.00 0.00 H+0 HETATM 130 H UNK 0 5.531 -4.300 -3.574 0.00 0.00 H+0 HETATM 131 H UNK 0 2.427 -4.349 -1.755 0.00 0.00 H+0 HETATM 132 H UNK 0 3.328 -3.565 -3.132 0.00 0.00 H+0 HETATM 133 H UNK 0 1.471 -1.279 -1.876 0.00 0.00 H+0 HETATM 134 H UNK 0 0.101 -1.077 -0.780 0.00 0.00 H+0 HETATM 135 H UNK 0 0.463 -2.706 -1.487 0.00 0.00 H+0 HETATM 136 H UNK 0 1.123 -3.261 1.752 0.00 0.00 H+0 HETATM 137 H UNK 0 0.550 -3.820 0.152 0.00 0.00 H+0 HETATM 138 H UNK 0 2.233 -4.149 0.708 0.00 0.00 H+0 HETATM 139 H UNK 0 1.673 -1.324 2.111 0.00 0.00 H+0 HETATM 140 H UNK 0 2.655 1.907 3.519 0.00 0.00 H+0 HETATM 141 H UNK 0 1.609 0.543 3.880 0.00 0.00 H+0 HETATM 142 H UNK 0 3.067 0.355 2.819 0.00 0.00 H+0 HETATM 143 H UNK 0 1.624 2.767 0.220 0.00 0.00 H+0 HETATM 144 H UNK 0 3.034 2.730 1.313 0.00 0.00 H+0 HETATM 145 H UNK 0 1.551 3.555 1.817 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.512 1.370 2.897 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.625 0.545 1.403 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.135 2.311 1.992 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.703 2.164 3.001 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.219 4.301 0.809 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.762 4.213 0.999 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.372 5.566 1.993 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.832 4.053 2.771 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.048 5.639 2.525 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.467 3.984 3.232 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.026 4.839 3.758 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.796 2.216 -1.042 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.277 0.263 -2.566 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.429 1.499 -1.980 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.955 -1.275 -2.038 0.00 0.00 H+0 HETATM 161 H UNK 0 -8.490 -1.575 -0.919 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.671 0.110 1.573 0.00 0.00 H+0 HETATM 163 H UNK 0 -12.303 0.086 3.183 0.00 0.00 H+0 HETATM 164 H UNK 0 -10.487 0.321 3.075 0.00 0.00 H+0 HETATM 165 H UNK 0 -11.184 -1.326 2.912 0.00 0.00 H+0 HETATM 166 H UNK 0 -11.226 1.726 -0.003 0.00 0.00 H+0 HETATM 167 H UNK 0 -12.575 1.805 1.248 0.00 0.00 H+0 HETATM 168 H UNK 0 -10.838 1.890 1.733 0.00 0.00 H+0 HETATM 169 H UNK 0 -13.147 -1.386 1.389 0.00 0.00 H+0 HETATM 170 H UNK 0 -13.114 -2.071 -2.491 0.00 0.00 H+0 HETATM 171 H UNK 0 -14.800 -2.815 -2.459 0.00 0.00 H+0 HETATM 172 H UNK 0 -13.619 -3.289 -1.215 0.00 0.00 H+0 HETATM 173 H UNK 0 -15.985 -2.542 0.003 0.00 0.00 H+0 HETATM 174 H UNK 0 -14.225 -2.818 0.538 0.00 0.00 H+0 HETATM 175 H UNK 0 -15.097 -1.343 1.104 0.00 0.00 H+0 HETATM 176 H UNK 0 -15.685 -0.960 -2.649 0.00 0.00 H+0 HETATM 177 H UNK 0 -16.496 2.577 -1.728 0.00 0.00 H+0 HETATM 178 H UNK 0 -17.798 2.468 -3.000 0.00 0.00 H+0 HETATM 179 H UNK 0 -18.220 2.788 -1.326 0.00 0.00 H+0 HETATM 180 H UNK 0 -17.823 -1.179 -2.591 0.00 0.00 H+0 HETATM 181 H UNK 0 -17.110 0.072 -3.678 0.00 0.00 H+0 HETATM 182 H UNK 0 -18.890 0.112 -3.293 0.00 0.00 H+0 HETATM 183 H UNK 0 -18.481 0.323 0.274 0.00 0.00 H+0 HETATM 184 H UNK 0 -20.764 0.953 1.025 0.00 0.00 H+0 HETATM 185 H UNK 0 -22.824 0.961 -1.178 0.00 0.00 H+0 HETATM 186 H UNK 0 -24.196 3.649 0.595 0.00 0.00 H+0 HETATM 187 H UNK 0 -24.649 2.308 -0.526 0.00 0.00 H+0 HETATM 188 H UNK 0 -25.111 2.240 1.173 0.00 0.00 H+0 HETATM 189 H UNK 0 -22.064 -1.157 0.971 0.00 0.00 H+0 HETATM 190 H UNK 0 -22.750 -1.028 -1.437 0.00 0.00 H+0 HETATM 191 H UNK 0 -21.899 -2.605 -0.972 0.00 0.00 H+0 HETATM 192 H UNK 0 -21.034 -1.316 -1.934 0.00 0.00 H+0 HETATM 193 H UNK 0 -19.335 -1.587 -0.394 0.00 0.00 H+0 HETATM 194 H UNK 0 -19.508 -1.409 1.392 0.00 0.00 H+0 HETATM 195 H UNK 0 -20.236 -2.803 0.544 0.00 0.00 H+0 HETATM 196 H UNK 0 -6.729 -1.810 1.567 0.00 0.00 H+0 HETATM 197 H UNK 0 -6.699 -3.320 -1.118 0.00 0.00 H+0 HETATM 198 H UNK 0 -6.243 -4.033 0.430 0.00 0.00 H+0 HETATM 199 H UNK 0 -5.306 -2.633 -0.109 0.00 0.00 H+0 HETATM 200 H UNK 0 -8.952 -2.484 2.031 0.00 0.00 H+0 HETATM 201 H UNK 0 -7.843 -3.900 1.942 0.00 0.00 H+0 HETATM 202 H UNK 0 -9.057 -3.571 0.595 0.00 0.00 H+0 HETATM 203 H UNK 0 11.143 0.889 -4.255 0.00 0.00 H+0 HETATM 204 H UNK 0 12.937 1.180 -3.897 0.00 0.00 H+0 HETATM 205 H UNK 0 13.054 -1.050 -4.750 0.00 0.00 H+0 HETATM 206 H UNK 0 11.012 -2.210 -3.366 0.00 0.00 H+0 HETATM 207 H UNK 0 12.411 -2.291 -2.303 0.00 0.00 H+0 HETATM 208 H UNK 0 14.008 -1.550 -2.691 0.00 0.00 H+0 HETATM 209 H UNK 0 12.013 -0.804 -0.772 0.00 0.00 H+0 HETATM 210 H UNK 0 13.936 2.386 -1.247 0.00 0.00 H+0 HETATM 211 H UNK 0 15.401 0.197 1.614 0.00 0.00 H+0 HETATM 212 H UNK 0 14.151 1.565 1.719 0.00 0.00 H+0 HETATM 213 H UNK 0 15.861 1.832 2.154 0.00 0.00 H+0 HETATM 214 H UNK 0 16.821 3.258 -0.711 0.00 0.00 H+0 HETATM 215 H UNK 0 15.289 3.923 0.102 0.00 0.00 H+0 HETATM 216 H UNK 0 16.654 3.273 1.041 0.00 0.00 H+0 HETATM 217 H UNK 0 17.572 0.363 1.257 0.00 0.00 H+0 HETATM 218 H UNK 0 18.506 -0.608 -1.484 0.00 0.00 H+0 HETATM 219 H UNK 0 18.324 -2.120 1.129 0.00 0.00 H+0 HETATM 220 H UNK 0 17.237 -2.336 -0.277 0.00 0.00 H+0 HETATM 221 H UNK 0 19.042 -2.948 -1.530 0.00 0.00 H+0 HETATM 222 H UNK 0 20.663 -0.744 -0.507 0.00 0.00 H+0 HETATM 223 H UNK 0 19.996 -0.365 1.176 0.00 0.00 H+0 HETATM 224 H UNK 0 19.382 1.805 1.726 0.00 0.00 H+0 HETATM 225 H UNK 0 19.456 4.221 1.243 0.00 0.00 H+0 HETATM 226 H UNK 0 20.169 4.989 -1.030 0.00 0.00 H+0 HETATM 227 H UNK 0 20.793 3.349 -2.737 0.00 0.00 H+0 HETATM 228 H UNK 0 20.714 0.958 -2.274 0.00 0.00 H+0 CONECT 1 2 109 110 111 CONECT 2 1 3 112 113 CONECT 3 2 4 5 82 CONECT 4 3 114 115 116 CONECT 5 3 6 117 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 14 118 CONECT 9 8 10 119 120 CONECT 10 9 11 121 122 CONECT 11 10 12 13 CONECT 12 11 123 124 CONECT 13 11 CONECT 14 8 15 125 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 126 CONECT 18 17 19 127 128 CONECT 19 18 20 21 129 CONECT 20 19 130 CONECT 21 19 22 131 132 CONECT 22 21 23 17 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 28 CONECT 26 25 133 134 135 CONECT 27 25 136 137 138 CONECT 28 25 29 139 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 34 CONECT 32 31 140 141 142 CONECT 33 31 143 144 145 CONECT 34 31 35 146 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 42 147 CONECT 38 37 39 148 149 CONECT 39 38 40 41 150 CONECT 40 39 151 152 153 CONECT 41 39 154 155 156 CONECT 42 37 43 157 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 158 159 CONECT 46 45 47 160 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 79 161 CONECT 50 49 51 162 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 55 56 CONECT 54 53 163 164 165 CONECT 55 53 166 167 168 CONECT 56 53 57 169 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 61 62 CONECT 60 59 170 171 172 CONECT 61 59 173 174 175 CONECT 62 59 63 176 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 67 68 CONECT 66 65 177 178 179 CONECT 67 65 180 181 182 CONECT 68 65 69 183 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 76 184 CONECT 72 71 73 185 CONECT 73 72 74 75 CONECT 74 73 186 187 188 CONECT 75 73 CONECT 76 71 77 78 189 CONECT 77 76 190 191 192 CONECT 78 76 193 194 195 CONECT 79 49 80 81 196 CONECT 80 79 197 198 199 CONECT 81 79 200 201 202 CONECT 82 3 83 84 CONECT 83 82 CONECT 84 82 85 89 CONECT 85 84 86 203 204 CONECT 86 85 87 88 205 CONECT 87 86 206 CONECT 88 86 89 207 208 CONECT 89 88 90 84 209 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 210 CONECT 93 92 94 95 96 CONECT 94 93 211 212 213 CONECT 95 93 214 215 216 CONECT 96 93 97 98 CONECT 97 96 CONECT 98 96 99 217 CONECT 99 98 100 102 218 CONECT 100 99 101 219 220 CONECT 101 100 221 CONECT 102 99 103 222 223 CONECT 103 102 104 108 CONECT 104 103 105 224 CONECT 105 104 106 225 CONECT 106 105 107 226 CONECT 107 106 108 227 CONECT 108 107 103 228 CONECT 109 1 CONECT 110 1 CONECT 111 1 CONECT 112 2 CONECT 113 2 CONECT 114 4 CONECT 115 4 CONECT 116 4 CONECT 117 5 CONECT 118 8 CONECT 119 9 CONECT 120 9 CONECT 121 10 CONECT 122 10 CONECT 123 12 CONECT 124 12 CONECT 125 14 CONECT 126 17 CONECT 127 18 CONECT 128 18 CONECT 129 19 CONECT 130 20 CONECT 131 21 CONECT 132 21 CONECT 133 26 CONECT 134 26 CONECT 135 26 CONECT 136 27 CONECT 137 27 CONECT 138 27 CONECT 139 28 CONECT 140 32 CONECT 141 32 CONECT 142 32 CONECT 143 33 CONECT 144 33 CONECT 145 33 CONECT 146 34 CONECT 147 37 CONECT 148 38 CONECT 149 38 CONECT 150 39 CONECT 151 40 CONECT 152 40 CONECT 153 40 CONECT 154 41 CONECT 155 41 CONECT 156 41 CONECT 157 42 CONECT 158 45 CONECT 159 45 CONECT 160 46 CONECT 161 49 CONECT 162 50 CONECT 163 54 CONECT 164 54 CONECT 165 54 CONECT 166 55 CONECT 167 55 CONECT 168 55 CONECT 169 56 CONECT 170 60 CONECT 171 60 CONECT 172 60 CONECT 173 61 CONECT 174 61 CONECT 175 61 CONECT 176 62 CONECT 177 66 CONECT 178 66 CONECT 179 66 CONECT 180 67 CONECT 181 67 CONECT 182 67 CONECT 183 68 CONECT 184 71 CONECT 185 72 CONECT 186 74 CONECT 187 74 CONECT 188 74 CONECT 189 76 CONECT 190 77 CONECT 191 77 CONECT 192 77 CONECT 193 78 CONECT 194 78 CONECT 195 78 CONECT 196 79 CONECT 197 80 CONECT 198 80 CONECT 199 80 CONECT 200 81 CONECT 201 81 CONECT 202 81 CONECT 203 85 CONECT 204 85 CONECT 205 86 CONECT 206 87 CONECT 207 88 CONECT 208 88 CONECT 209 89 CONECT 210 92 CONECT 211 94 CONECT 212 94 CONECT 213 94 CONECT 214 95 CONECT 215 95 CONECT 216 95 CONECT 217 98 CONECT 218 99 CONECT 219 100 CONECT 220 100 CONECT 221 101 CONECT 222 102 CONECT 223 102 CONECT 224 104 CONECT 225 105 CONECT 226 106 CONECT 227 107 CONECT 228 108 MASTER 0 0 0 0 0 0 0 0 228 0 460 0 END SMILES for NP0023260 (Bergofungin)[H]OC([H])([H])[C@@]([H])(N([H])C(=O)C(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])(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])[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])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0023260 (Bergofungin)InChI=1S/C73H120N16O19/c1-22-73(21,66(108)89-36-45(93)33-49(89)57(99)82-67(9,10)60(102)77-43(37-90)31-42-26-24-23-25-27-42)84-54(96)46(28-29-50(74)94)79-56(98)48-32-44(92)35-88(48)65(107)72(19,20)87-63(105)69(13,14)81-55(97)47(30-38(2)3)78-51(95)34-75-58(100)52(39(4)5)80-61(103)68(11,12)85-64(106)71(17,18)86-62(104)70(15,16)83-59(101)53(40(6)7)76-41(8)91/h23-27,38-40,43-49,52-53,90,92-93H,22,28-37H2,1-21H3,(H2,74,94)(H,75,100)(H,76,91)(H,77,102)(H,78,95)(H,79,98)(H,80,103)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,106)(H,86,104)(H,87,105)/t43-,44-,45+,46-,47+,48+,49-,52+,53-,73+/m0/s1 3D Structure for NP0023260 (Bergofungin) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C73H120N16O19 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1525.8560 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1524.89157 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-{[(2R,4S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-[2-(2-{2-[(2S)-2-acetamido-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-{[(2R,4S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-[2-(2-{2-[(2S)-2-acetamido-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[(1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(NC(C)=O)C(C)C)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C73H120N16O19/c1-22-73(21,66(108)89-36-45(93)33-49(89)57(99)82-67(9,10)60(102)77-43(37-90)31-42-26-24-23-25-27-42)84-54(96)46(28-29-50(74)94)79-56(98)48-32-44(92)35-88(48)65(107)72(19,20)87-63(105)69(13,14)81-55(97)47(30-38(2)3)78-51(95)34-75-58(100)52(39(4)5)80-61(103)68(11,12)85-64(106)71(17,18)86-62(104)70(15,16)83-59(101)53(40(6)7)76-41(8)91/h23-27,38-40,43-49,52-53,90,92-93H,22,28-37H2,1-21H3,(H2,74,94)(H,75,100)(H,76,91)(H,77,102)(H,78,95)(H,79,98)(H,80,103)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,106)(H,86,104)(H,87,105) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YOMNVVBADFJOPW-UHFFFAOYSA-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 | NPA008254 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444808 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85156924 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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