Showing NP-Card for Bergofungin B (NP0001804)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:38:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:19 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001804 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bergofungin B | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bergofungin B is found in Emericellopsis donezkii. 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)-3-methylbutylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl]methylidene}amino)pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001804 (Bergofungin B)
Mrv1652307012117063D
231233 0 0 0 0 999 V2000
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108230 1 0 0 0 0
109231 1 0 0 0 0
M END
3D MOL for NP0001804 (Bergofungin B)
RDKit 3D
231233 0 0 0 0 0 0 0 0999 V2000
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108230 1 0
109231 1 0
M END
3D SDF for NP0001804 (Bergofungin B)
Mrv1652307012117063D
231233 0 0 0 0 999 V2000
10.4200 -1.0889 3.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6290 -1.1438 2.7492 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3259 -0.3431 1.5059 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0604 1.0987 1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0761 -0.8956 0.8889 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3502 -0.2906 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6428 0.8197 -0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1649 -1.0054 -0.6856 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4971 -1.3565 -2.1518 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4001 -2.1046 -2.8315 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0887 -3.4146 -2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9581 -4.1454 -2.7015 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7615 -3.9304 -1.2786 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.7198 -0.6429 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7499 -1.8468 0.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4205 0.0034 -0.3643 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2208 0.7853 0.9516 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0546 -0.3779 1.9232 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2641 -0.0310 2.9933 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4077 -1.4767 1.0824 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.3753 -1.2633 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
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-18.8636 0.1197 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
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-20.3020 -0.0959 0.2252 C 0 0 2 0 0 0 0 0 0 0 0 0
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13.6817 -1.0881 0.5732 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5811 -1.4306 1.6278 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2268 -2.7541 1.1616 C 0 0 2 0 0 0 0 0 0 0 0 0
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14.8417 -2.9307 -0.2699 C 0 0 2 0 0 0 0 0 0 0 0 0
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16.0168 -0.2441 -2.1479 N 0 0 0 0 0 0 0 0 0 0 0 0
17.2884 0.4159 -2.3453 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3877 0.9782 -3.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4233 -0.6200 -2.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4694 1.5093 -1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4950 1.9215 -0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7317 2.1312 -1.1695 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8856 3.1766 -0.2110 C 0 0 2 0 0 0 0 0 0 0 0 0
19.6571 4.3079 -0.7892 C 0 0 1 0 0 0 0 0 0 0 0 0
20.9201 3.9298 -1.2133 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4938 2.5682 1.0409 C 0 0 1 0 0 0 0 0 0 0 0 0
20.8007 1.9454 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9648 2.6485 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1864 2.0735 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2507 0.7654 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1044 0.0289 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8860 0.6035 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6593 -0.4527 4.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.3852 1.6691 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2454 0.6468 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2989 1.3758 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0553 -0.7523 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
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20131 1 0 0 0 0
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21133 1 0 0 0 0
26134 1 0 0 0 0
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106228 1 0 0 0 0
107229 1 0 0 0 0
108230 1 0 0 0 0
109231 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001804
> <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@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C(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])(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/C74H122N16O19/c1-22-74(21,68(109)90-36-46(94)33-50(90)59(100)83-69(11,12)63(104)78-44(37-91)31-43-26-24-23-25-27-43)86-57(98)47(28-29-51(75)95)80-58(99)49-32-45(93)35-89(49)67(108)73(19,20)85-62(103)55(41(8)9)81-56(97)48(30-38(2)3)79-52(96)34-76-60(101)53(39(4)5)82-64(105)70(13,14)87-66(107)72(17,18)88-65(106)71(15,16)84-61(102)54(40(6)7)77-42(10)92/h23-27,38-41,44-50,53-55,91,93-94H,22,28-37H2,1-21H3,(H2,75,95)(H,76,101)(H,77,92)(H,78,104)(H,79,96)(H,80,99)(H,81,97)(H,82,105)(H,83,100)(H,84,102)(H,85,103)(H,86,98)(H,87,107)(H,88,106)/t44-,45+,46+,47-,48-,49-,50+,53-,54+,55+,74-/m0/s1
> <INCHI_KEY>
BUOJQDSEAHONPL-UHFFFAOYSA-N
> <FORMULA>
C74H122N16O19
> <MOLECULAR_WEIGHT>
1539.883
> <EXACT_MASS>
1538.907215772
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
231
> <JCHEM_AVERAGE_POLARIZABILITY>
167.10957876141146
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(2S,4R)-1-{2-[(2R)-2-(2-{2-[(2S)-2-[2-(2-{2-[(2R)-2-acetamido-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido)-3-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2S)-1-[(2R,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>
-3.3782869450000015
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.746386163052696
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.38636459918151
> <JCHEM_POLAR_SURFACE_AREA>
522.6999999999997
> <JCHEM_REFRACTIVITY>
396.45320000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S,4R)-1-{2-[(2R)-2-(2-{2-[(2S)-2-[2-(2-{2-[(2R)-2-acetamido-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido)-3-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2S)-1-[(2R,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 NP0001804 (Bergofungin B)
RDKit 3D
231233 0 0 0 0 0 0 0 0999 V2000
10.4200 -1.0889 3.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6290 -1.1438 2.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3259 -0.3431 1.5059 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0604 1.0987 1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0761 -0.8956 0.8889 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3502 -0.2906 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6428 0.8197 -0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1649 -1.0054 -0.6856 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4971 -1.3565 -2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4001 -2.1046 -2.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0887 -3.4146 -2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9581 -4.1454 -2.7015 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7615 -3.9304 -1.2786 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9755 -0.1632 -0.7990 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7198 -0.6429 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7499 -1.8468 0.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4205 0.0034 -0.3643 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2208 0.7853 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0546 -0.3779 1.9232 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2641 -0.0310 2.9933 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4077 -1.4767 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2940 -0.9517 -0.2428 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3753 -1.2633 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4106 -0.4074 -2.2529 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4199 -2.3675 -1.3562 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7962 -3.2418 -2.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3608 -3.3211 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0889 -1.8331 -1.6789 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 -0.9675 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1142 -0.7213 0.3024 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8900 -0.4223 -0.9826 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2784 0.3755 0.2097 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8166 1.6469 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0198 2.0880 -1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1912 2.5697 1.2326 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8907 2.5164 2.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5620 2.5593 3.2503 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7807 2.5129 4.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7849 1.2677 3.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4825 3.1548 1.0404 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5041 3.0210 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5644 2.2900 -0.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7224 3.8987 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8335 3.6812 -0.4498 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4751 2.3869 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9720 1.4511 0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7174 2.2205 -1.3003 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9747 0.8987 -1.7696 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8973 -0.0457 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6326 0.1526 -0.2585 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1114 -1.3927 -1.9290 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6102 -1.2255 -3.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8554 -2.1825 -1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1409 -2.0356 -1.1006 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.4233 -1.4617 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7025 -0.4046 -1.6206 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.5133 -2.0093 -0.0954 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.9857 -2.8274 1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5217 -2.8136 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1874 -0.7860 0.3886 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.0370 -0.0953 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2670 -0.5200 -1.6329 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.6656 1.1517 -0.0349 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.4450 1.5247 1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0804 2.2734 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.1088 1.1176 -0.3176 N 0 0 0 0 0 0 0 0 0 0 0 0
-18.8636 0.1197 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.2468 -0.7081 1.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.3020 -0.0959 0.2252 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.6873 -1.1476 1.1680 N 0 0 0 0 0 0 0 0 0 0 0 0
-21.5203 -0.8325 2.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.9153 -1.8874 3.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.9416 0.3680 2.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.8154 -0.4791 -1.1450 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.5215 0.5688 -2.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.3472 -0.6168 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8926 2.6808 -0.3729 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6637 4.1266 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1997 2.6631 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8687 -1.5709 -1.0288 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8582 -2.2968 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2709 -1.1277 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3543 -0.6179 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9689 -0.3949 -0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6817 -1.0881 0.5732 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5811 -1.4306 1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2268 -2.7541 1.1616 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5868 -2.7365 1.3080 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8417 -2.9307 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4464 -1.4667 -0.6497 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6824 -0.7619 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5590 -0.5253 0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0168 -0.2441 -2.1479 N 0 0 0 0 0 0 0 0 0 0 0 0
17.2884 0.4159 -2.3453 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3877 0.9782 -3.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4233 -0.6200 -2.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4694 1.5093 -1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4950 1.9215 -0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7317 2.1312 -1.1695 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8856 3.1766 -0.2110 C 0 0 2 0 0 0 0 0 0 0 0 0
19.6571 4.3079 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9201 3.9298 -1.2133 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4938 2.5682 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8007 1.9454 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9648 2.6485 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1864 2.0735 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2507 0.7654 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1044 0.0289 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8860 0.6035 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6593 -0.4527 4.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1689 -2.1361 3.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5783 -0.6707 3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4134 -0.5924 3.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9476 -2.1523 2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9771 1.2583 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6936 1.5169 2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3852 1.6691 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7469 -1.8135 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9922 -1.9161 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4368 -1.9287 -2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6838 -0.3934 -2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4500 -1.4923 -2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6358 -2.2543 -3.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8845 -5.1698 -2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2138 -3.6069 -3.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0796 0.7822 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2454 0.6468 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1205 1.3899 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2989 1.3758 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0553 -0.7523 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7245 0.6422 3.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3922 -1.6020 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9963 -2.3934 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9320 -3.3314 -3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6173 -2.7544 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 -4.2733 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7202 -2.9220 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 -4.2957 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3563 -3.5309 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3382 -2.1046 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8936 0.1740 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1256 -0.1463 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5210 3.5281 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4327 1.6052 3.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4973 3.3486 3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9540 3.4449 3.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8105 2.2059 5.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1616 3.4689 5.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4763 1.6557 4.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2174 1.2499 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4845 0.4024 3.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0456 1.1185 3.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6970 3.9062 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0113 3.6366 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0001804 (Bergofungin B)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 10.420 -1.089 3.698 0.00 0.00 C+0 HETATM 2 C UNK 0 11.629 -1.144 2.749 0.00 0.00 C+0 HETATM 3 C UNK 0 11.326 -0.343 1.506 0.00 0.00 C+0 HETATM 4 C UNK 0 11.060 1.099 1.753 0.00 0.00 C+0 HETATM 5 N UNK 0 10.076 -0.896 0.889 0.00 0.00 N+0 HETATM 6 C UNK 0 9.350 -0.291 -0.127 0.00 0.00 C+0 HETATM 7 O UNK 0 9.643 0.820 -0.600 0.00 0.00 O+0 HETATM 8 C UNK 0 8.165 -1.005 -0.686 0.00 0.00 C+0 HETATM 9 C UNK 0 8.497 -1.357 -2.152 0.00 0.00 C+0 HETATM 10 C UNK 0 7.400 -2.105 -2.832 0.00 0.00 C+0 HETATM 11 C UNK 0 7.089 -3.415 -2.215 0.00 0.00 C+0 HETATM 12 N UNK 0 5.958 -4.145 -2.701 0.00 0.00 N+0 HETATM 13 O UNK 0 7.761 -3.930 -1.279 0.00 0.00 O+0 HETATM 14 N UNK 0 6.976 -0.163 -0.799 0.00 0.00 N+0 HETATM 15 C UNK 0 5.720 -0.643 -0.366 0.00 0.00 C+0 HETATM 16 O UNK 0 5.750 -1.847 0.100 0.00 0.00 O+0 HETATM 17 C UNK 0 4.420 0.003 -0.364 0.00 0.00 C+0 HETATM 18 C UNK 0 4.221 0.785 0.952 0.00 0.00 C+0 HETATM 19 C UNK 0 4.055 -0.378 1.923 0.00 0.00 C+0 HETATM 20 O UNK 0 3.264 -0.031 2.993 0.00 0.00 O+0 HETATM 21 C UNK 0 3.408 -1.477 1.082 0.00 0.00 C+0 HETATM 22 N UNK 0 3.294 -0.952 -0.243 0.00 0.00 N+0 HETATM 23 C UNK 0 2.375 -1.263 -1.257 0.00 0.00 C+0 HETATM 24 O UNK 0 2.411 -0.407 -2.253 0.00 0.00 O+0 HETATM 25 C UNK 0 1.420 -2.368 -1.356 0.00 0.00 C+0 HETATM 26 C UNK 0 1.796 -3.242 -2.598 0.00 0.00 C+0 HETATM 27 C UNK 0 1.361 -3.321 -0.226 0.00 0.00 C+0 HETATM 28 N UNK 0 0.089 -1.833 -1.679 0.00 0.00 N+0 HETATM 29 C UNK 0 -0.550 -0.968 -0.734 0.00 0.00 C+0 HETATM 30 O UNK 0 0.114 -0.721 0.302 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.890 -0.422 -0.983 0.00 0.00 C+0 HETATM 32 N UNK 0 -2.278 0.376 0.210 0.00 0.00 N+0 HETATM 33 C UNK 0 -2.817 1.647 0.210 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.020 2.088 -1.008 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.191 2.570 1.233 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.891 2.516 2.634 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.562 2.559 3.250 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.781 2.513 4.807 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.785 1.268 3.028 0.00 0.00 C+0 HETATM 40 N UNK 0 -4.482 3.155 1.040 0.00 0.00 N+0 HETATM 41 C UNK 0 -5.504 3.021 0.116 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.564 2.290 -0.867 0.00 0.00 O+0 HETATM 43 C UNK 0 -6.722 3.899 0.367 0.00 0.00 C+0 HETATM 44 N UNK 0 -7.833 3.681 -0.450 0.00 0.00 N+0 HETATM 45 C UNK 0 -8.475 2.387 -0.508 0.00 0.00 C+0 HETATM 46 O UNK 0 -7.972 1.451 0.118 0.00 0.00 O+0 HETATM 47 C UNK 0 -9.717 2.220 -1.300 0.00 0.00 C+0 HETATM 48 N UNK 0 -9.975 0.899 -1.770 0.00 0.00 N+0 HETATM 49 C UNK 0 -10.897 -0.046 -1.281 0.00 0.00 C+0 HETATM 50 O UNK 0 -11.633 0.153 -0.259 0.00 0.00 O+0 HETATM 51 C UNK 0 -11.111 -1.393 -1.929 0.00 0.00 C+0 HETATM 52 C UNK 0 -11.610 -1.226 -3.355 0.00 0.00 C+0 HETATM 53 C UNK 0 -9.855 -2.183 -1.829 0.00 0.00 C+0 HETATM 54 N UNK 0 -12.141 -2.036 -1.101 0.00 0.00 N+0 HETATM 55 C UNK 0 -13.423 -1.462 -0.975 0.00 0.00 C+0 HETATM 56 O UNK 0 -13.703 -0.405 -1.621 0.00 0.00 O+0 HETATM 57 C UNK 0 -14.513 -2.009 -0.095 0.00 0.00 C+0 HETATM 58 C UNK 0 -13.986 -2.827 1.040 0.00 0.00 C+0 HETATM 59 C UNK 0 -15.522 -2.814 -0.870 0.00 0.00 C+0 HETATM 60 N UNK 0 -15.187 -0.786 0.389 0.00 0.00 N+0 HETATM 61 C UNK 0 -16.037 -0.095 -0.486 0.00 0.00 C+0 HETATM 62 O UNK 0 -16.267 -0.520 -1.633 0.00 0.00 O+0 HETATM 63 C UNK 0 -16.666 1.152 -0.035 0.00 0.00 C+0 HETATM 64 C UNK 0 -16.445 1.525 1.381 0.00 0.00 C+0 HETATM 65 C UNK 0 -16.080 2.273 -0.940 0.00 0.00 C+0 HETATM 66 N UNK 0 -18.109 1.118 -0.318 0.00 0.00 N+0 HETATM 67 C UNK 0 -18.864 0.120 0.328 0.00 0.00 C+0 HETATM 68 O UNK 0 -18.247 -0.708 1.113 0.00 0.00 O+0 HETATM 69 C UNK 0 -20.302 -0.096 0.225 0.00 0.00 C+0 HETATM 70 N UNK 0 -20.687 -1.148 1.168 0.00 0.00 N+0 HETATM 71 C UNK 0 -21.520 -0.833 2.273 0.00 0.00 C+0 HETATM 72 C UNK 0 -21.915 -1.887 3.246 0.00 0.00 C+0 HETATM 73 O UNK 0 -21.942 0.368 2.446 0.00 0.00 O+0 HETATM 74 C UNK 0 -20.815 -0.479 -1.145 0.00 0.00 C+0 HETATM 75 C UNK 0 -20.521 0.569 -2.190 0.00 0.00 C+0 HETATM 76 C UNK 0 -22.347 -0.617 -1.063 0.00 0.00 C+0 HETATM 77 C UNK 0 -10.893 2.681 -0.373 0.00 0.00 C+0 HETATM 78 C UNK 0 -10.664 4.127 0.075 0.00 0.00 C+0 HETATM 79 C UNK 0 -12.200 2.663 -1.073 0.00 0.00 C+0 HETATM 80 C UNK 0 -2.869 -1.571 -1.029 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.858 -2.297 0.282 0.00 0.00 C+0 HETATM 82 C UNK 0 -4.271 -1.128 -1.342 0.00 0.00 C+0 HETATM 83 C UNK 0 12.354 -0.618 0.487 0.00 0.00 C+0 HETATM 84 O UNK 0 11.969 -0.395 -0.759 0.00 0.00 O+0 HETATM 85 N UNK 0 13.682 -1.088 0.573 0.00 0.00 N+0 HETATM 86 C UNK 0 14.581 -1.431 1.628 0.00 0.00 C+0 HETATM 87 C UNK 0 15.227 -2.754 1.162 0.00 0.00 C+0 HETATM 88 O UNK 0 16.587 -2.736 1.308 0.00 0.00 O+0 HETATM 89 C UNK 0 14.842 -2.931 -0.270 0.00 0.00 C+0 HETATM 90 C UNK 0 14.446 -1.467 -0.650 0.00 0.00 C+0 HETATM 91 C UNK 0 15.682 -0.762 -0.835 0.00 0.00 C+0 HETATM 92 O UNK 0 16.559 -0.525 0.042 0.00 0.00 O+0 HETATM 93 N UNK 0 16.017 -0.244 -2.148 0.00 0.00 N+0 HETATM 94 C UNK 0 17.288 0.416 -2.345 0.00 0.00 C+0 HETATM 95 C UNK 0 17.388 0.978 -3.748 0.00 0.00 C+0 HETATM 96 C UNK 0 18.423 -0.620 -2.224 0.00 0.00 C+0 HETATM 97 C UNK 0 17.469 1.509 -1.377 0.00 0.00 C+0 HETATM 98 O UNK 0 16.495 1.922 -0.693 0.00 0.00 O+0 HETATM 99 N UNK 0 18.732 2.131 -1.169 0.00 0.00 N+0 HETATM 100 C UNK 0 18.886 3.177 -0.211 0.00 0.00 C+0 HETATM 101 C UNK 0 19.657 4.308 -0.789 0.00 0.00 C+0 HETATM 102 O UNK 0 20.920 3.930 -1.213 0.00 0.00 O+0 HETATM 103 C UNK 0 19.494 2.568 1.041 0.00 0.00 C+0 HETATM 104 C UNK 0 20.801 1.945 0.809 0.00 0.00 C+0 HETATM 105 C UNK 0 21.965 2.648 0.978 0.00 0.00 C+0 HETATM 106 C UNK 0 23.186 2.074 0.771 0.00 0.00 C+0 HETATM 107 C UNK 0 23.251 0.765 0.387 0.00 0.00 C+0 HETATM 108 C UNK 0 22.104 0.029 0.207 0.00 0.00 C+0 HETATM 109 C UNK 0 20.886 0.604 0.414 0.00 0.00 C+0 HETATM 110 H UNK 0 10.659 -0.453 4.545 0.00 0.00 H+0 HETATM 111 H UNK 0 10.169 -2.136 3.941 0.00 0.00 H+0 HETATM 112 H UNK 0 9.578 -0.671 3.113 0.00 0.00 H+0 HETATM 113 H UNK 0 12.413 -0.592 3.307 0.00 0.00 H+0 HETATM 114 H UNK 0 11.948 -2.152 2.555 0.00 0.00 H+0 HETATM 115 H UNK 0 9.977 1.258 1.917 0.00 0.00 H+0 HETATM 116 H UNK 0 11.694 1.517 2.576 0.00 0.00 H+0 HETATM 117 H UNK 0 11.385 1.669 0.838 0.00 0.00 H+0 HETATM 118 H UNK 0 9.747 -1.813 1.279 0.00 0.00 H+0 HETATM 119 H UNK 0 7.992 -1.916 -0.148 0.00 0.00 H+0 HETATM 120 H UNK 0 9.437 -1.929 -2.222 0.00 0.00 H+0 HETATM 121 H UNK 0 8.684 -0.393 -2.692 0.00 0.00 H+0 HETATM 122 H UNK 0 6.450 -1.492 -2.741 0.00 0.00 H+0 HETATM 123 H UNK 0 7.636 -2.254 -3.925 0.00 0.00 H+0 HETATM 124 H UNK 0 5.885 -5.170 -2.578 0.00 0.00 H+0 HETATM 125 H UNK 0 5.214 -3.607 -3.190 0.00 0.00 H+0 HETATM 126 H UNK 0 7.080 0.782 -1.200 0.00 0.00 H+0 HETATM 127 H UNK 0 4.245 0.647 -1.196 0.00 0.00 H+0 HETATM 128 H UNK 0 5.120 1.390 1.152 0.00 0.00 H+0 HETATM 129 H UNK 0 3.299 1.376 0.903 0.00 0.00 H+0 HETATM 130 H UNK 0 5.055 -0.752 2.220 0.00 0.00 H+0 HETATM 131 H UNK 0 3.724 0.642 3.551 0.00 0.00 H+0 HETATM 132 H UNK 0 2.392 -1.602 1.551 0.00 0.00 H+0 HETATM 133 H UNK 0 3.996 -2.393 1.196 0.00 0.00 H+0 HETATM 134 H UNK 0 0.932 -3.331 -3.280 0.00 0.00 H+0 HETATM 135 H UNK 0 2.617 -2.754 -3.170 0.00 0.00 H+0 HETATM 136 H UNK 0 2.045 -4.273 -2.283 0.00 0.00 H+0 HETATM 137 H UNK 0 0.720 -2.922 0.576 0.00 0.00 H+0 HETATM 138 H UNK 0 0.847 -4.296 -0.519 0.00 0.00 H+0 HETATM 139 H UNK 0 2.356 -3.531 0.162 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.338 -2.105 -2.571 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.894 0.174 -1.892 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.126 -0.146 1.081 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.521 3.528 0.834 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.433 1.605 3.100 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.497 3.349 3.154 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.954 3.445 3.111 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.811 2.206 5.224 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.162 3.469 5.168 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.476 1.656 4.954 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.217 1.250 2.113 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.484 0.402 3.188 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.046 1.119 3.879 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.697 3.906 1.821 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.011 3.637 1.416 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.395 4.969 0.305 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.213 4.473 -1.039 0.00 0.00 H+0 HETATM 157 H UNK 0 -9.781 2.949 -2.104 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.393 0.558 -2.603 0.00 0.00 H+0 HETATM 159 H UNK 0 -12.543 -1.837 -3.435 0.00 0.00 H+0 HETATM 160 H UNK 0 -11.855 -0.153 -3.481 0.00 0.00 H+0 HETATM 161 H UNK 0 -10.862 -1.559 -4.067 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.912 -1.596 -1.962 0.00 0.00 H+0 HETATM 163 H UNK 0 -9.871 -2.713 -0.834 0.00 0.00 H+0 HETATM 164 H UNK 0 -9.903 -3.023 -2.591 0.00 0.00 H+0 HETATM 165 H UNK 0 -11.909 -2.905 -0.622 0.00 0.00 H+0 HETATM 166 H UNK 0 -13.734 -3.842 0.697 0.00 0.00 H+0 HETATM 167 H UNK 0 -13.114 -2.300 1.516 0.00 0.00 H+0 HETATM 168 H UNK 0 -14.802 -2.848 1.827 0.00 0.00 H+0 HETATM 169 H UNK 0 -15.436 -2.667 -1.968 0.00 0.00 H+0 HETATM 170 H UNK 0 -15.450 -3.918 -0.648 0.00 0.00 H+0 HETATM 171 H UNK 0 -16.543 -2.544 -0.551 0.00 0.00 H+0 HETATM 172 H UNK 0 -14.993 -0.478 1.373 0.00 0.00 H+0 HETATM 173 H UNK 0 -15.398 1.801 1.625 0.00 0.00 H+0 HETATM 174 H UNK 0 -17.053 2.465 1.565 0.00 0.00 H+0 HETATM 175 H UNK 0 -16.851 0.787 2.085 0.00 0.00 H+0 HETATM 176 H UNK 0 -15.974 3.184 -0.347 0.00 0.00 H+0 HETATM 177 H UNK 0 -16.824 2.422 -1.769 0.00 0.00 H+0 HETATM 178 H UNK 0 -15.152 1.893 -1.373 0.00 0.00 H+0 HETATM 179 H UNK 0 -18.494 1.819 -0.968 0.00 0.00 H+0 HETATM 180 H UNK 0 -20.843 0.828 0.545 0.00 0.00 H+0 HETATM 181 H UNK 0 -20.363 -2.126 1.058 0.00 0.00 H+0 HETATM 182 H UNK 0 -22.760 -2.470 2.822 0.00 0.00 H+0 HETATM 183 H UNK 0 -21.063 -2.536 3.522 0.00 0.00 H+0 HETATM 184 H UNK 0 -22.312 -1.381 4.155 0.00 0.00 H+0 HETATM 185 H UNK 0 -20.383 -1.431 -1.498 0.00 0.00 H+0 HETATM 186 H UNK 0 -21.279 0.513 -3.025 0.00 0.00 H+0 HETATM 187 H UNK 0 -19.545 0.419 -2.657 0.00 0.00 H+0 HETATM 188 H UNK 0 -20.630 1.604 -1.805 0.00 0.00 H+0 HETATM 189 H UNK 0 -22.616 -1.265 -0.229 0.00 0.00 H+0 HETATM 190 H UNK 0 -22.747 0.413 -0.909 0.00 0.00 H+0 HETATM 191 H UNK 0 -22.668 -1.020 -2.057 0.00 0.00 H+0 HETATM 192 H UNK 0 -10.898 2.055 0.511 0.00 0.00 H+0 HETATM 193 H UNK 0 -11.573 4.495 0.613 0.00 0.00 H+0 HETATM 194 H UNK 0 -9.772 4.250 0.697 0.00 0.00 H+0 HETATM 195 H UNK 0 -10.586 4.761 -0.822 0.00 0.00 H+0 HETATM 196 H UNK 0 -12.431 3.736 -1.392 0.00 0.00 H+0 HETATM 197 H UNK 0 -12.141 2.118 -2.038 0.00 0.00 H+0 HETATM 198 H UNK 0 -13.050 2.397 -0.440 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.525 -2.241 -1.843 0.00 0.00 H+0 HETATM 200 H UNK 0 -3.607 -1.879 1.007 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.223 -3.354 0.105 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.865 -2.393 0.735 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.323 -0.197 -1.904 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.786 -0.936 -0.367 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.848 -1.951 -1.832 0.00 0.00 H+0 HETATM 206 H UNK 0 14.161 -1.607 2.628 0.00 0.00 H+0 HETATM 207 H UNK 0 15.390 -0.687 1.809 0.00 0.00 H+0 HETATM 208 H UNK 0 14.753 -3.574 1.763 0.00 0.00 H+0 HETATM 209 H UNK 0 16.815 -2.582 2.266 0.00 0.00 H+0 HETATM 210 H UNK 0 13.980 -3.602 -0.415 0.00 0.00 H+0 HETATM 211 H UNK 0 15.668 -3.194 -0.950 0.00 0.00 H+0 HETATM 212 H UNK 0 13.762 -1.474 -1.500 0.00 0.00 H+0 HETATM 213 H UNK 0 15.352 -0.359 -2.936 0.00 0.00 H+0 HETATM 214 H UNK 0 17.701 0.201 -4.459 0.00 0.00 H+0 HETATM 215 H UNK 0 18.044 1.884 -3.808 0.00 0.00 H+0 HETATM 216 H UNK 0 16.361 1.273 -4.047 0.00 0.00 H+0 HETATM 217 H UNK 0 18.144 -1.383 -1.453 0.00 0.00 H+0 HETATM 218 H UNK 0 18.394 -1.176 -3.205 0.00 0.00 H+0 HETATM 219 H UNK 0 19.388 -0.180 -2.000 0.00 0.00 H+0 HETATM 220 H UNK 0 19.559 1.801 -1.740 0.00 0.00 H+0 HETATM 221 H UNK 0 17.850 3.550 0.087 0.00 0.00 H+0 HETATM 222 H UNK 0 19.123 4.654 -1.694 0.00 0.00 H+0 HETATM 223 H UNK 0 19.770 5.166 -0.094 0.00 0.00 H+0 HETATM 224 H UNK 0 20.930 3.700 -2.174 0.00 0.00 H+0 HETATM 225 H UNK 0 19.584 3.328 1.844 0.00 0.00 H+0 HETATM 226 H UNK 0 18.773 1.800 1.386 0.00 0.00 H+0 HETATM 227 H UNK 0 21.916 3.693 1.292 0.00 0.00 H+0 HETATM 228 H UNK 0 24.120 2.615 0.901 0.00 0.00 H+0 HETATM 229 H UNK 0 24.210 0.301 0.225 0.00 0.00 H+0 HETATM 230 H UNK 0 22.128 -1.014 -0.100 0.00 0.00 H+0 HETATM 231 H UNK 0 19.957 0.068 0.294 0.00 0.00 H+0 CONECT 1 2 110 111 112 CONECT 2 1 3 113 114 CONECT 3 2 4 5 83 CONECT 4 3 115 116 117 CONECT 5 3 6 118 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 14 119 CONECT 9 8 10 120 121 CONECT 10 9 11 122 123 CONECT 11 10 12 13 CONECT 12 11 124 125 CONECT 13 11 CONECT 14 8 15 126 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 127 CONECT 18 17 19 128 129 CONECT 19 18 20 21 130 CONECT 20 19 131 CONECT 21 19 22 132 133 CONECT 22 21 23 17 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 28 CONECT 26 25 134 135 136 CONECT 27 25 137 138 139 CONECT 28 25 29 140 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 80 141 CONECT 32 31 33 142 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 40 143 CONECT 36 35 37 144 145 CONECT 37 36 38 39 146 CONECT 38 37 147 148 149 CONECT 39 37 150 151 152 CONECT 40 35 41 153 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 154 155 CONECT 44 43 45 156 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 77 157 CONECT 48 47 49 158 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 53 54 CONECT 52 51 159 160 161 CONECT 53 51 162 163 164 CONECT 54 51 55 165 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 59 60 CONECT 58 57 166 167 168 CONECT 59 57 169 170 171 CONECT 60 57 61 172 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 65 66 CONECT 64 63 173 174 175 CONECT 65 63 176 177 178 CONECT 66 63 67 179 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 74 180 CONECT 70 69 71 181 CONECT 71 70 72 73 CONECT 72 71 182 183 184 CONECT 73 71 CONECT 74 69 75 76 185 CONECT 75 74 186 187 188 CONECT 76 74 189 190 191 CONECT 77 47 78 79 192 CONECT 78 77 193 194 195 CONECT 79 77 196 197 198 CONECT 80 31 81 82 199 CONECT 81 80 200 201 202 CONECT 82 80 203 204 205 CONECT 83 3 84 85 CONECT 84 83 CONECT 85 83 86 90 CONECT 86 85 87 206 207 CONECT 87 86 88 89 208 CONECT 88 87 209 CONECT 89 87 90 210 211 CONECT 90 89 91 85 212 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 213 CONECT 94 93 95 96 97 CONECT 95 94 214 215 216 CONECT 96 94 217 218 219 CONECT 97 94 98 99 CONECT 98 97 CONECT 99 97 100 220 CONECT 100 99 101 103 221 CONECT 101 100 102 222 223 CONECT 102 101 224 CONECT 103 100 104 225 226 CONECT 104 103 105 109 CONECT 105 104 106 227 CONECT 106 105 107 228 CONECT 107 106 108 229 CONECT 108 107 109 230 CONECT 109 108 104 231 CONECT 110 1 CONECT 111 1 CONECT 112 1 CONECT 113 2 CONECT 114 2 CONECT 115 4 CONECT 116 4 CONECT 117 4 CONECT 118 5 CONECT 119 8 CONECT 120 9 CONECT 121 9 CONECT 122 10 CONECT 123 10 CONECT 124 12 CONECT 125 12 CONECT 126 14 CONECT 127 17 CONECT 128 18 CONECT 129 18 CONECT 130 19 CONECT 131 20 CONECT 132 21 CONECT 133 21 CONECT 134 26 CONECT 135 26 CONECT 136 26 CONECT 137 27 CONECT 138 27 CONECT 139 27 CONECT 140 28 CONECT 141 31 CONECT 142 32 CONECT 143 35 CONECT 144 36 CONECT 145 36 CONECT 146 37 CONECT 147 38 CONECT 148 38 CONECT 149 38 CONECT 150 39 CONECT 151 39 CONECT 152 39 CONECT 153 40 CONECT 154 43 CONECT 155 43 CONECT 156 44 CONECT 157 47 CONECT 158 48 CONECT 159 52 CONECT 160 52 CONECT 161 52 CONECT 162 53 CONECT 163 53 CONECT 164 53 CONECT 165 54 CONECT 166 58 CONECT 167 58 CONECT 168 58 CONECT 169 59 CONECT 170 59 CONECT 171 59 CONECT 172 60 CONECT 173 64 CONECT 174 64 CONECT 175 64 CONECT 176 65 CONECT 177 65 CONECT 178 65 CONECT 179 66 CONECT 180 69 CONECT 181 70 CONECT 182 72 CONECT 183 72 CONECT 184 72 CONECT 185 74 CONECT 186 75 CONECT 187 75 CONECT 188 75 CONECT 189 76 CONECT 190 76 CONECT 191 76 CONECT 192 77 CONECT 193 78 CONECT 194 78 CONECT 195 78 CONECT 196 79 CONECT 197 79 CONECT 198 79 CONECT 199 80 CONECT 200 81 CONECT 201 81 CONECT 202 81 CONECT 203 82 CONECT 204 82 CONECT 205 82 CONECT 206 86 CONECT 207 86 CONECT 208 87 CONECT 209 88 CONECT 210 89 CONECT 211 89 CONECT 212 90 CONECT 213 93 CONECT 214 95 CONECT 215 95 CONECT 216 95 CONECT 217 96 CONECT 218 96 CONECT 219 96 CONECT 220 99 CONECT 221 100 CONECT 222 101 CONECT 223 101 CONECT 224 102 CONECT 225 103 CONECT 226 103 CONECT 227 105 CONECT 228 106 CONECT 229 107 CONECT 230 108 CONECT 231 109 MASTER 0 0 0 0 0 0 0 0 231 0 466 0 END SMILES for NP0001804 (Bergofungin B)[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@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C(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])(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 NP0001804 (Bergofungin B)InChI=1S/C74H122N16O19/c1-22-74(21,68(109)90-36-46(94)33-50(90)59(100)83-69(11,12)63(104)78-44(37-91)31-43-26-24-23-25-27-43)86-57(98)47(28-29-51(75)95)80-58(99)49-32-45(93)35-89(49)67(108)73(19,20)85-62(103)55(41(8)9)81-56(97)48(30-38(2)3)79-52(96)34-76-60(101)53(39(4)5)82-64(105)70(13,14)87-66(107)72(17,18)88-65(106)71(15,16)84-61(102)54(40(6)7)77-42(10)92/h23-27,38-41,44-50,53-55,91,93-94H,22,28-37H2,1-21H3,(H2,75,95)(H,76,101)(H,77,92)(H,78,104)(H,79,96)(H,80,99)(H,81,97)(H,82,105)(H,83,100)(H,84,102)(H,85,103)(H,86,98)(H,87,107)(H,88,106)/t44-,45+,46+,47-,48-,49-,50+,53-,54+,55+,74-/m0/s1 3D Structure for NP0001804 (Bergofungin B) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C74H122N16O19 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1539.8830 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1538.90722 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-{[(2S,4R)-1-{2-[(2R)-2-(2-{2-[(2S)-2-[2-(2-{2-[(2R)-2-acetamido-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido)-3-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2S)-1-[(2R,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-{[(2S,4R)-1-{2-[(2R)-2-(2-{2-[(2S)-2-[2-(2-{2-[(2R)-2-acetamido-3-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido)-3-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2S)-1-[(2R,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(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(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C74H122N16O19/c1-22-74(21,68(109)90-36-46(94)33-50(90)59(100)83-69(11,12)63(104)78-44(37-91)31-43-26-24-23-25-27-43)86-57(98)47(28-29-51(75)95)80-58(99)49-32-45(93)35-89(49)67(108)73(19,20)85-62(103)55(41(8)9)81-56(97)48(30-38(2)3)79-52(96)34-76-60(101)53(39(4)5)82-64(105)70(13,14)87-66(107)72(17,18)88-65(106)71(15,16)84-61(102)54(40(6)7)77-42(10)92/h23-27,38-41,44-50,53-55,91,93-94H,22,28-37H2,1-21H3,(H2,75,95)(H,76,101)(H,77,92)(H,78,104)(H,79,96)(H,80,99)(H,81,97)(H,82,105)(H,83,100)(H,84,102)(H,85,103)(H,86,98)(H,87,107)(H,88,106) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BUOJQDSEAHONPL-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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| Species Where Detected |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA007467 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444799 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85085229 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
