Showing NP-Card for Bergofungin C (NP0001805)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:38:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:19 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001805 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bergofungin C | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bergofungin C 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-oxopropan-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 NP0001805 (Bergofungin C)
Mrv1652307012117063D
225227 0 0 0 0 999 V2000
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31138 1 0 0 0 0
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107223 1 0 0 0 0
107224 1 0 0 0 0
107225 1 0 0 0 0
M END
3D MOL for NP0001805 (Bergofungin C)
RDKit 3D
225227 0 0 0 0 0 0 0 0999 V2000
17.8370 -4.5460 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
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107224 1 0
107225 1 0
M END
3D SDF for NP0001805 (Bergofungin C)
Mrv1652307012117063D
225227 0 0 0 0 999 V2000
17.8370 -4.5460 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
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16122 1 0 0 0 0
16123 1 0 0 0 0
17124 1 0 0 0 0
17125 1 0 0 0 0
17126 1 0 0 0 0
20127 1 0 0 0 0
22128 1 0 0 0 0
22129 1 0 0 0 0
22130 1 0 0 0 0
23131 1 0 0 0 0
23132 1 0 0 0 0
23133 1 0 0 0 0
26134 1 0 0 0 0
27135 1 1 0 0 0
30136 1 0 0 0 0
31137 1 0 0 0 0
31138 1 0 0 0 0
34139 1 0 0 0 0
35140 1 6 0 0 0
36141 1 0 0 0 0
36142 1 0 0 0 0
37143 1 6 0 0 0
38144 1 0 0 0 0
38145 1 0 0 0 0
38146 1 0 0 0 0
39147 1 0 0 0 0
39148 1 0 0 0 0
39149 1 0 0 0 0
42150 1 0 0 0 0
44151 1 0 0 0 0
44152 1 0 0 0 0
44153 1 0 0 0 0
45154 1 0 0 0 0
45155 1 0 0 0 0
45156 1 0 0 0 0
48157 1 0 0 0 0
50158 1 0 0 0 0
50159 1 0 0 0 0
50160 1 0 0 0 0
51161 1 0 0 0 0
51162 1 0 0 0 0
51163 1 0 0 0 0
55164 1 0 0 0 0
55165 1 0 0 0 0
56166 1 6 0 0 0
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58168 1 0 0 0 0
58169 1 0 0 0 0
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63172 1 1 0 0 0
64173 1 0 0 0 0
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65175 1 0 0 0 0
65176 1 0 0 0 0
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67178 1 0 0 0 0
71179 1 0 0 0 0
73180 1 0 0 0 0
73181 1 0 0 0 0
73182 1 0 0 0 0
74183 1 0 0 0 0
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74185 1 0 0 0 0
78186 1 0 0 0 0
78187 1 0 0 0 0
79188 1 1 0 0 0
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81191 1 0 0 0 0
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87194 1 0 0 0 0
87195 1 0 0 0 0
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88197 1 0 0 0 0
88198 1 0 0 0 0
88199 1 0 0 0 0
91200 1 0 0 0 0
92201 1 6 0 0 0
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93203 1 0 0 0 0
94204 1 0 0 0 0
95205 1 0 0 0 0
95206 1 0 0 0 0
97207 1 0 0 0 0
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99209 1 0 0 0 0
100210 1 0 0 0 0
101211 1 0 0 0 0
102212 1 6 0 0 0
103213 1 0 0 0 0
103214 1 0 0 0 0
103215 1 0 0 0 0
104216 1 0 0 0 0
104217 1 0 0 0 0
104218 1 0 0 0 0
105219 1 6 0 0 0
106220 1 0 0 0 0
106221 1 0 0 0 0
106222 1 0 0 0 0
107223 1 0 0 0 0
107224 1 0 0 0 0
107225 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001805
> <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])[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/C72H118N16O19/c1-37(2)29-46(77-50(94)33-74-57(99)51(38(3)4)79-60(102)67(10,11)84-63(105)70(16,17)85-61(103)69(14,15)83-58(100)52(39(5)6)75-40(7)90)54(96)80-68(12,13)62(104)86-72(20,21)65(107)87-34-43(91)31-47(87)55(97)78-45(27-28-49(73)93)53(95)81-71(18,19)64(106)88-35-44(92)32-48(88)56(98)82-66(8,9)59(101)76-42(36-89)30-41-25-23-22-24-26-41/h22-26,37-39,42-48,51-52,89,91-92H,27-36H2,1-21H3,(H2,73,93)(H,74,99)(H,75,90)(H,76,101)(H,77,94)(H,78,97)(H,79,102)(H,80,96)(H,81,95)(H,82,98)(H,83,100)(H,84,105)(H,85,103)(H,86,104)/t42-,43-,44+,45+,46-,47+,48-,51+,52+/m1/s1
> <INCHI_KEY>
AEIHZHIUHVEFKY-UHFFFAOYSA-N
> <FORMULA>
C72H118N16O19
> <MOLECULAR_WEIGHT>
1511.829
> <EXACT_MASS>
1510.875915644
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
225
> <JCHEM_AVERAGE_POLARIZABILITY>
162.92798963761504
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(2S,4R)-1-(2-{2-[(2R)-2-(2-{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-{1-[(2R,4S)-4-hydroxy-2-[(1-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}pentanediamide
> <JCHEM_LOGP>
-4.355538675333334
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.732297648794942
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.375982575661885
> <JCHEM_POLAR_SURFACE_AREA>
522.6999999999998
> <JCHEM_REFRACTIVITY>
387.6469000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S,4R)-1-(2-{2-[(2R)-2-(2-{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-{1-[(2R,4S)-4-hydroxy-2-[(1-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001805 (Bergofungin C)
RDKit 3D
225227 0 0 0 0 0 0 0 0999 V2000
17.8370 -4.5460 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5489 -3.4957 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4181 -3.4304 1.9613 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3744 -2.5473 0.0732 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0544 -1.5062 0.8358 C 0 0 2 0 0 0 0 0 0 0 0 0
19.4009 -0.2097 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1505 -0.0804 -0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0893 0.7757 1.3714 N 0 0 0 0 0 0 0 0 0 0 0 0
18.4220 1.9934 0.8634 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2746 2.7455 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0797 2.8385 2.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2144 1.5220 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8302 0.3473 0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5328 2.3771 -0.8006 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4078 1.8524 -1.5221 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0369 2.9705 -2.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7101 0.6315 -2.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2224 1.7406 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9011 2.7128 0.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4460 0.5604 -0.6098 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2245 0.5496 0.2091 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3431 1.1231 1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0897 -1.0277 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0564 0.8134 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9701 0.1197 -1.6963 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0160 1.7098 -0.3506 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8951 1.8264 -1.2906 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1511 0.5688 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8617 0.0539 -0.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7082 -0.1605 -2.4824 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9273 -1.3976 -2.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6404 -0.9485 -1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4631 0.3408 -1.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6672 -1.7676 -1.0784 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4103 -1.3253 -0.5403 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4603 -0.0633 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2815 -0.0225 1.4924 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8907 -1.0087 2.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2316 1.3815 2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5943 -2.3869 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0638 -3.5734 0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3325 -2.0529 0.5611 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 -2.8884 1.1840 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2884 -3.9020 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9383 -3.6395 2.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6601 -1.9360 1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1251 -0.9034 2.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
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-12.0074 1.7213 -1.7400 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0230 1.0736 -3.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.0790 1.3603 0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
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-13.1856 -1.3345 -1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
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-14.2719 -1.2195 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
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-17.5537 -1.5347 -0.9995 O 0 0 0 0 0 0 0 0 0 0 0 0
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-22.3780 -2.6992 -0.7106 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.9386 -0.3075 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.4246 0.6722 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.5178 1.5878 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.8600 2.5588 1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.1732 2.6052 1.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.0688 1.6827 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.7265 0.6996 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0645 2.6380 -2.4794 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1355 2.3054 -3.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2834 4.0938 -2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5171 -1.4740 0.5183 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2263 -0.4251 1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1782 -2.8098 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7848 -4.2115 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3818 -4.8920 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6934 -5.4891 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5378 -2.5600 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8331 -1.6570 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2930 0.6989 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9601 3.8208 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0724 2.4249 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3471 2.7182 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8573 3.8921 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9220 2.8263 2.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1618 2.4450 2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8470 3.3376 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7829 2.8622 -3.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9887 2.8502 -2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2334 3.9129 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5216 0.9206 -3.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8063 0.4338 -2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9750 -0.2590 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7097 -0.3010 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7119 0.5197 2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3881 1.0759 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9470 2.1660 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9419 -1.5347 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0834 -1.2783 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3268 -1.1262 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0733 2.2978 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1477 2.4760 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8946 0.1092 -3.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5193 -2.0532 -1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7437 -1.8851 -3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8031 -2.8278 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8665 -0.9170 -1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7830 0.8280 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4046 0.2394 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3541 -0.2162 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6336 -0.8640 3.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9190 -2.0558 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8892 -0.7921 2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2107 1.6988 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6127 2.0905 1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9018 1.4481 2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0577 -1.0171 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4075 -4.3754 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7698 -3.0375 2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2987 -4.6088 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0993 -3.7686 3.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5581 -2.8561 1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0001805 (Bergofungin C)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 17.837 -4.546 -0.037 0.00 0.00 C+0 HETATM 2 C UNK 0 18.549 -3.496 0.680 0.00 0.00 C+0 HETATM 3 O UNK 0 18.418 -3.430 1.961 0.00 0.00 O+0 HETATM 4 N UNK 0 19.374 -2.547 0.073 0.00 0.00 N+0 HETATM 5 C UNK 0 20.054 -1.506 0.836 0.00 0.00 C+0 HETATM 6 C UNK 0 19.401 -0.210 0.419 0.00 0.00 C+0 HETATM 7 O UNK 0 19.151 -0.080 -0.791 0.00 0.00 O+0 HETATM 8 N UNK 0 19.089 0.776 1.371 0.00 0.00 N+0 HETATM 9 C UNK 0 18.422 1.993 0.863 0.00 0.00 C+0 HETATM 10 C UNK 0 19.275 2.745 -0.100 0.00 0.00 C+0 HETATM 11 C UNK 0 18.080 2.838 2.041 0.00 0.00 C+0 HETATM 12 C UNK 0 17.214 1.522 0.102 0.00 0.00 C+0 HETATM 13 O UNK 0 16.830 0.347 0.274 0.00 0.00 O+0 HETATM 14 N UNK 0 16.533 2.377 -0.801 0.00 0.00 N+0 HETATM 15 C UNK 0 15.408 1.852 -1.522 0.00 0.00 C+0 HETATM 16 C UNK 0 15.037 2.970 -2.554 0.00 0.00 C+0 HETATM 17 C UNK 0 15.710 0.632 -2.323 0.00 0.00 C+0 HETATM 18 C UNK 0 14.222 1.741 -0.646 0.00 0.00 C+0 HETATM 19 O UNK 0 13.901 2.713 0.066 0.00 0.00 O+0 HETATM 20 N UNK 0 13.446 0.560 -0.610 0.00 0.00 N+0 HETATM 21 C UNK 0 12.225 0.550 0.209 0.00 0.00 C+0 HETATM 22 C UNK 0 12.343 1.123 1.547 0.00 0.00 C+0 HETATM 23 C UNK 0 12.090 -1.028 0.522 0.00 0.00 C+0 HETATM 24 C UNK 0 11.056 0.813 -0.594 0.00 0.00 C+0 HETATM 25 O UNK 0 10.970 0.120 -1.696 0.00 0.00 O+0 HETATM 26 N UNK 0 10.016 1.710 -0.351 0.00 0.00 N+0 HETATM 27 C UNK 0 8.895 1.826 -1.291 0.00 0.00 C+0 HETATM 28 C UNK 0 8.151 0.569 -1.364 0.00 0.00 C+0 HETATM 29 O UNK 0 7.862 0.054 -0.216 0.00 0.00 O+0 HETATM 30 N UNK 0 7.708 -0.161 -2.482 0.00 0.00 N+0 HETATM 31 C UNK 0 6.927 -1.398 -2.221 0.00 0.00 C+0 HETATM 32 C UNK 0 5.640 -0.949 -1.610 0.00 0.00 C+0 HETATM 33 O UNK 0 5.463 0.341 -1.599 0.00 0.00 O+0 HETATM 34 N UNK 0 4.667 -1.768 -1.078 0.00 0.00 N+0 HETATM 35 C UNK 0 3.410 -1.325 -0.540 0.00 0.00 C+0 HETATM 36 C UNK 0 3.460 -0.063 0.268 0.00 0.00 C+0 HETATM 37 C UNK 0 4.282 -0.023 1.492 0.00 0.00 C+0 HETATM 38 C UNK 0 3.891 -1.009 2.574 0.00 0.00 C+0 HETATM 39 C UNK 0 4.232 1.381 2.136 0.00 0.00 C+0 HETATM 40 C UNK 0 2.594 -2.387 0.070 0.00 0.00 C+0 HETATM 41 O UNK 0 3.064 -3.573 0.122 0.00 0.00 O+0 HETATM 42 N UNK 0 1.333 -2.053 0.561 0.00 0.00 N+0 HETATM 43 C UNK 0 0.327 -2.888 1.184 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.288 -3.902 0.296 0.00 0.00 C+0 HETATM 45 C UNK 0 0.938 -3.640 2.394 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.660 -1.936 1.732 0.00 0.00 C+0 HETATM 47 O UNK 0 -0.125 -0.903 2.287 0.00 0.00 O+0 HETATM 48 N UNK 0 -2.071 -2.060 1.688 0.00 0.00 N+0 HETATM 49 C UNK 0 -2.800 -0.912 2.285 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.408 -0.890 3.723 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.208 0.288 1.522 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.232 -0.999 2.077 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.758 -1.968 1.517 0.00 0.00 O+0 HETATM 54 N UNK 0 -5.090 0.084 2.527 0.00 0.00 N+0 HETATM 55 C UNK 0 -4.691 1.251 3.246 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.979 1.938 3.653 0.00 0.00 C+0 HETATM 57 O UNK 0 -5.906 2.438 4.943 0.00 0.00 O+0 HETATM 58 C UNK 0 -7.044 0.860 3.506 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.516 0.142 2.244 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.756 1.063 1.095 0.00 0.00 C+0 HETATM 61 O UNK 0 -6.065 2.063 0.831 0.00 0.00 O+0 HETATM 62 N UNK 0 -7.845 0.779 0.240 0.00 0.00 N+0 HETATM 63 C UNK 0 -8.201 1.616 -0.919 0.00 0.00 C+0 HETATM 64 C UNK 0 -7.398 1.065 -2.110 0.00 0.00 C+0 HETATM 65 C UNK 0 -7.721 1.858 -3.356 0.00 0.00 C+0 HETATM 66 C UNK 0 -7.008 1.298 -4.529 0.00 0.00 C+0 HETATM 67 N UNK 0 -7.309 1.820 -5.843 0.00 0.00 N+0 HETATM 68 O UNK 0 -6.173 0.405 -4.414 0.00 0.00 O+0 HETATM 69 C UNK 0 -9.600 1.366 -1.206 0.00 0.00 C+0 HETATM 70 O UNK 0 -9.968 0.127 -1.235 0.00 0.00 O+0 HETATM 71 N UNK 0 -10.655 2.296 -1.466 0.00 0.00 N+0 HETATM 72 C UNK 0 -12.007 1.721 -1.740 0.00 0.00 C+0 HETATM 73 C UNK 0 -12.023 1.074 -3.080 0.00 0.00 C+0 HETATM 74 C UNK 0 -12.972 2.871 -1.732 0.00 0.00 C+0 HETATM 75 C UNK 0 -12.321 0.827 -0.587 0.00 0.00 C+0 HETATM 76 O UNK 0 -12.079 1.360 0.544 0.00 0.00 O+0 HETATM 77 N UNK 0 -12.830 -0.523 -0.701 0.00 0.00 N+0 HETATM 78 C UNK 0 -13.186 -1.335 -1.778 0.00 0.00 C+0 HETATM 79 C UNK 0 -13.305 -2.754 -1.284 0.00 0.00 C+0 HETATM 80 O UNK 0 -12.542 -3.579 -2.142 0.00 0.00 O+0 HETATM 81 C UNK 0 -12.682 -2.727 0.080 0.00 0.00 C+0 HETATM 82 C UNK 0 -12.972 -1.272 0.551 0.00 0.00 C+0 HETATM 83 C UNK 0 -14.272 -1.220 1.199 0.00 0.00 C+0 HETATM 84 O UNK 0 -14.283 -1.183 2.481 0.00 0.00 O+0 HETATM 85 N UNK 0 -15.513 -1.220 0.542 0.00 0.00 N+0 HETATM 86 C UNK 0 -16.819 -1.194 1.212 0.00 0.00 C+0 HETATM 87 C UNK 0 -16.898 -2.384 2.184 0.00 0.00 C+0 HETATM 88 C UNK 0 -16.923 0.054 2.011 0.00 0.00 C+0 HETATM 89 C UNK 0 -17.888 -1.373 0.186 0.00 0.00 C+0 HETATM 90 O UNK 0 -17.554 -1.535 -1.000 0.00 0.00 O+0 HETATM 91 N UNK 0 -19.226 -1.363 0.563 0.00 0.00 N+0 HETATM 92 C UNK 0 -20.350 -1.554 -0.320 0.00 0.00 C+0 HETATM 93 C UNK 0 -21.330 -2.575 0.181 0.00 0.00 C+0 HETATM 94 O UNK 0 -22.378 -2.699 -0.711 0.00 0.00 O+0 HETATM 95 C UNK 0 -20.939 -0.308 -0.872 0.00 0.00 C+0 HETATM 96 C UNK 0 -21.425 0.672 0.110 0.00 0.00 C+0 HETATM 97 C UNK 0 -20.518 1.588 0.572 0.00 0.00 C+0 HETATM 98 C UNK 0 -20.860 2.559 1.476 0.00 0.00 C+0 HETATM 99 C UNK 0 -22.173 2.605 1.932 0.00 0.00 C+0 HETATM 100 C UNK 0 -23.069 1.683 1.466 0.00 0.00 C+0 HETATM 101 C UNK 0 -22.727 0.700 0.549 0.00 0.00 C+0 HETATM 102 C UNK 0 9.065 2.638 -2.479 0.00 0.00 C+0 HETATM 103 C UNK 0 10.136 2.305 -3.462 0.00 0.00 C+0 HETATM 104 C UNK 0 9.283 4.094 -2.030 0.00 0.00 C+0 HETATM 105 C UNK 0 21.517 -1.474 0.518 0.00 0.00 C+0 HETATM 106 C UNK 0 22.226 -0.425 1.338 0.00 0.00 C+0 HETATM 107 C UNK 0 22.178 -2.810 0.808 0.00 0.00 C+0 HETATM 108 H UNK 0 16.785 -4.212 -0.291 0.00 0.00 H+0 HETATM 109 H UNK 0 18.382 -4.892 -0.947 0.00 0.00 H+0 HETATM 110 H UNK 0 17.693 -5.489 0.569 0.00 0.00 H+0 HETATM 111 H UNK 0 19.538 -2.560 -0.961 0.00 0.00 H+0 HETATM 112 H UNK 0 19.833 -1.657 1.900 0.00 0.00 H+0 HETATM 113 H UNK 0 19.293 0.699 2.362 0.00 0.00 H+0 HETATM 114 H UNK 0 18.960 3.821 -0.040 0.00 0.00 H+0 HETATM 115 H UNK 0 19.072 2.425 -1.145 0.00 0.00 H+0 HETATM 116 H UNK 0 20.347 2.718 0.143 0.00 0.00 H+0 HETATM 117 H UNK 0 17.857 3.892 1.695 0.00 0.00 H+0 HETATM 118 H UNK 0 18.922 2.826 2.768 0.00 0.00 H+0 HETATM 119 H UNK 0 17.162 2.445 2.510 0.00 0.00 H+0 HETATM 120 H UNK 0 16.847 3.338 -0.933 0.00 0.00 H+0 HETATM 121 H UNK 0 15.783 2.862 -3.359 0.00 0.00 H+0 HETATM 122 H UNK 0 13.989 2.850 -2.861 0.00 0.00 H+0 HETATM 123 H UNK 0 15.233 3.913 -2.018 0.00 0.00 H+0 HETATM 124 H UNK 0 16.522 0.921 -3.058 0.00 0.00 H+0 HETATM 125 H UNK 0 14.806 0.434 -2.978 0.00 0.00 H+0 HETATM 126 H UNK 0 15.975 -0.259 -1.746 0.00 0.00 H+0 HETATM 127 H UNK 0 13.710 -0.301 -1.129 0.00 0.00 H+0 HETATM 128 H UNK 0 11.712 0.520 2.269 0.00 0.00 H+0 HETATM 129 H UNK 0 13.388 1.076 1.921 0.00 0.00 H+0 HETATM 130 H UNK 0 11.947 2.166 1.632 0.00 0.00 H+0 HETATM 131 H UNK 0 11.942 -1.535 -0.427 0.00 0.00 H+0 HETATM 132 H UNK 0 13.083 -1.278 0.935 0.00 0.00 H+0 HETATM 133 H UNK 0 11.327 -1.126 1.285 0.00 0.00 H+0 HETATM 134 H UNK 0 10.073 2.298 0.512 0.00 0.00 H+0 HETATM 135 H UNK 0 8.148 2.476 -0.621 0.00 0.00 H+0 HETATM 136 H UNK 0 7.895 0.109 -3.431 0.00 0.00 H+0 HETATM 137 H UNK 0 7.519 -2.053 -1.567 0.00 0.00 H+0 HETATM 138 H UNK 0 6.744 -1.885 -3.176 0.00 0.00 H+0 HETATM 139 H UNK 0 4.803 -2.828 -1.050 0.00 0.00 H+0 HETATM 140 H UNK 0 2.866 -0.917 -1.499 0.00 0.00 H+0 HETATM 141 H UNK 0 3.783 0.828 -0.365 0.00 0.00 H+0 HETATM 142 H UNK 0 2.405 0.239 0.542 0.00 0.00 H+0 HETATM 143 H UNK 0 5.354 -0.216 1.251 0.00 0.00 H+0 HETATM 144 H UNK 0 4.634 -0.864 3.408 0.00 0.00 H+0 HETATM 145 H UNK 0 3.919 -2.056 2.223 0.00 0.00 H+0 HETATM 146 H UNK 0 2.889 -0.792 2.993 0.00 0.00 H+0 HETATM 147 H UNK 0 3.211 1.699 2.389 0.00 0.00 H+0 HETATM 148 H UNK 0 4.613 2.091 1.346 0.00 0.00 H+0 HETATM 149 H UNK 0 4.902 1.448 3.000 0.00 0.00 H+0 HETATM 150 H UNK 0 1.058 -1.017 0.459 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.680 -4.736 0.959 0.00 0.00 H+0 HETATM 152 H UNK 0 0.408 -4.375 -0.407 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.146 -3.520 -0.302 0.00 0.00 H+0 HETATM 154 H UNK 0 1.770 -3.038 2.787 0.00 0.00 H+0 HETATM 155 H UNK 0 1.299 -4.609 1.966 0.00 0.00 H+0 HETATM 156 H UNK 0 0.099 -3.769 3.111 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.558 -2.856 1.286 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.951 0.086 4.052 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.267 -1.180 4.408 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.616 -1.643 3.980 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.000 0.817 0.948 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.659 0.922 2.235 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.487 -0.043 0.738 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.130 0.993 4.186 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.065 1.971 2.681 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.162 2.802 2.983 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.601 3.114 5.133 0.00 0.00 H+0 HETATM 168 H UNK 0 -7.092 0.189 4.358 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.980 1.361 3.213 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.939 -0.850 2.137 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.461 -0.068 0.403 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.928 2.642 -0.731 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.302 1.098 -1.879 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.619 0.008 -2.307 0.00 0.00 H+0 HETATM 175 H UNK 0 -7.464 2.946 -3.214 0.00 0.00 H+0 HETATM 176 H UNK 0 -8.804 1.790 -3.534 0.00 0.00 H+0 HETATM 177 H UNK 0 -7.173 2.827 -6.094 0.00 0.00 H+0 HETATM 178 H UNK 0 -7.666 1.190 -6.579 0.00 0.00 H+0 HETATM 179 H UNK 0 -10.518 3.278 -1.463 0.00 0.00 H+0 HETATM 180 H UNK 0 -11.154 0.433 -3.282 0.00 0.00 H+0 HETATM 181 H UNK 0 -13.009 0.683 -3.366 0.00 0.00 H+0 HETATM 182 H UNK 0 -11.878 1.911 -3.883 0.00 0.00 H+0 HETATM 183 H UNK 0 -13.904 2.546 -1.212 0.00 0.00 H+0 HETATM 184 H UNK 0 -12.532 3.694 -1.128 0.00 0.00 H+0 HETATM 185 H UNK 0 -13.267 3.248 -2.735 0.00 0.00 H+0 HETATM 186 H UNK 0 -14.123 -1.054 -2.307 0.00 0.00 H+0 HETATM 187 H UNK 0 -12.406 -1.374 -2.601 0.00 0.00 H+0 HETATM 188 H UNK 0 -14.371 -3.104 -1.285 0.00 0.00 H+0 HETATM 189 H UNK 0 -11.614 -3.274 -2.121 0.00 0.00 H+0 HETATM 190 H UNK 0 -13.231 -3.450 0.714 0.00 0.00 H+0 HETATM 191 H UNK 0 -11.608 -2.914 0.024 0.00 0.00 H+0 HETATM 192 H UNK 0 -12.135 -1.068 1.246 0.00 0.00 H+0 HETATM 193 H UNK 0 -15.566 -1.239 -0.520 0.00 0.00 H+0 HETATM 194 H UNK 0 -17.166 -3.301 1.574 0.00 0.00 H+0 HETATM 195 H UNK 0 -16.012 -2.555 2.764 0.00 0.00 H+0 HETATM 196 H UNK 0 -17.761 -2.220 2.859 0.00 0.00 H+0 HETATM 197 H UNK 0 -16.548 -0.145 3.049 0.00 0.00 H+0 HETATM 198 H UNK 0 -16.337 0.862 1.537 0.00 0.00 H+0 HETATM 199 H UNK 0 -17.999 0.353 2.133 0.00 0.00 H+0 HETATM 200 H UNK 0 -19.449 -1.212 1.603 0.00 0.00 H+0 HETATM 201 H UNK 0 -19.871 -2.047 -1.244 0.00 0.00 H+0 HETATM 202 H UNK 0 -20.762 -3.550 0.216 0.00 0.00 H+0 HETATM 203 H UNK 0 -21.666 -2.395 1.225 0.00 0.00 H+0 HETATM 204 H UNK 0 -22.063 -3.244 -1.508 0.00 0.00 H+0 HETATM 205 H UNK 0 -20.233 0.147 -1.613 0.00 0.00 H+0 HETATM 206 H UNK 0 -21.841 -0.617 -1.475 0.00 0.00 H+0 HETATM 207 H UNK 0 -19.466 1.541 0.224 0.00 0.00 H+0 HETATM 208 H UNK 0 -20.117 3.271 1.820 0.00 0.00 H+0 HETATM 209 H UNK 0 -22.392 3.375 2.627 0.00 0.00 H+0 HETATM 210 H UNK 0 -24.101 1.722 1.818 0.00 0.00 H+0 HETATM 211 H UNK 0 -23.481 -0.032 0.204 0.00 0.00 H+0 HETATM 212 H UNK 0 8.065 2.675 -3.019 0.00 0.00 H+0 HETATM 213 H UNK 0 10.072 3.097 -4.291 0.00 0.00 H+0 HETATM 214 H UNK 0 11.153 2.436 -3.066 0.00 0.00 H+0 HETATM 215 H UNK 0 10.052 1.318 -3.925 0.00 0.00 H+0 HETATM 216 H UNK 0 9.902 4.649 -2.771 0.00 0.00 H+0 HETATM 217 H UNK 0 8.305 4.539 -1.867 0.00 0.00 H+0 HETATM 218 H UNK 0 9.830 4.117 -1.065 0.00 0.00 H+0 HETATM 219 H UNK 0 21.627 -1.226 -0.569 0.00 0.00 H+0 HETATM 220 H UNK 0 23.303 -0.720 1.416 0.00 0.00 H+0 HETATM 221 H UNK 0 22.114 0.577 0.946 0.00 0.00 H+0 HETATM 222 H UNK 0 21.830 -0.510 2.376 0.00 0.00 H+0 HETATM 223 H UNK 0 21.714 -3.638 0.249 0.00 0.00 H+0 HETATM 224 H UNK 0 23.230 -2.725 0.442 0.00 0.00 H+0 HETATM 225 H UNK 0 22.267 -2.995 1.890 0.00 0.00 H+0 CONECT 1 2 108 109 110 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 111 CONECT 5 4 6 105 112 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 113 CONECT 9 8 10 11 12 CONECT 10 9 114 115 116 CONECT 11 9 117 118 119 CONECT 12 9 13 14 CONECT 13 12 CONECT 14 12 15 120 CONECT 15 14 16 17 18 CONECT 16 15 121 122 123 CONECT 17 15 124 125 126 CONECT 18 15 19 20 CONECT 19 18 CONECT 20 18 21 127 CONECT 21 20 22 23 24 CONECT 22 21 128 129 130 CONECT 23 21 131 132 133 CONECT 24 21 25 26 CONECT 25 24 CONECT 26 24 27 134 CONECT 27 26 28 102 135 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 136 CONECT 31 30 32 137 138 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 139 CONECT 35 34 36 40 140 CONECT 36 35 37 141 142 CONECT 37 36 38 39 143 CONECT 38 37 144 145 146 CONECT 39 37 147 148 149 CONECT 40 35 41 42 CONECT 41 40 CONECT 42 40 43 150 CONECT 43 42 44 45 46 CONECT 44 43 151 152 153 CONECT 45 43 154 155 156 CONECT 46 43 47 48 CONECT 47 46 CONECT 48 46 49 157 CONECT 49 48 50 51 52 CONECT 50 49 158 159 160 CONECT 51 49 161 162 163 CONECT 52 49 53 54 CONECT 53 52 CONECT 54 52 55 59 CONECT 55 54 56 164 165 CONECT 56 55 57 58 166 CONECT 57 56 167 CONECT 58 56 59 168 169 CONECT 59 58 60 54 170 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 171 CONECT 63 62 64 69 172 CONECT 64 63 65 173 174 CONECT 65 64 66 175 176 CONECT 66 65 67 68 CONECT 67 66 177 178 CONECT 68 66 CONECT 69 63 70 71 CONECT 70 69 CONECT 71 69 72 179 CONECT 72 71 73 74 75 CONECT 73 72 180 181 182 CONECT 74 72 183 184 185 CONECT 75 72 76 77 CONECT 76 75 CONECT 77 75 78 82 CONECT 78 77 79 186 187 CONECT 79 78 80 81 188 CONECT 80 79 189 CONECT 81 79 82 190 191 CONECT 82 81 83 77 192 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 193 CONECT 86 85 87 88 89 CONECT 87 86 194 195 196 CONECT 88 86 197 198 199 CONECT 89 86 90 91 CONECT 90 89 CONECT 91 89 92 200 CONECT 92 91 93 95 201 CONECT 93 92 94 202 203 CONECT 94 93 204 CONECT 95 92 96 205 206 CONECT 96 95 97 101 CONECT 97 96 98 207 CONECT 98 97 99 208 CONECT 99 98 100 209 CONECT 100 99 101 210 CONECT 101 100 96 211 CONECT 102 27 103 104 212 CONECT 103 102 213 214 215 CONECT 104 102 216 217 218 CONECT 105 5 106 107 219 CONECT 106 105 220 221 222 CONECT 107 105 223 224 225 CONECT 108 1 CONECT 109 1 CONECT 110 1 CONECT 111 4 CONECT 112 5 CONECT 113 8 CONECT 114 10 CONECT 115 10 CONECT 116 10 CONECT 117 11 CONECT 118 11 CONECT 119 11 CONECT 120 14 CONECT 121 16 CONECT 122 16 CONECT 123 16 CONECT 124 17 CONECT 125 17 CONECT 126 17 CONECT 127 20 CONECT 128 22 CONECT 129 22 CONECT 130 22 CONECT 131 23 CONECT 132 23 CONECT 133 23 CONECT 134 26 CONECT 135 27 CONECT 136 30 CONECT 137 31 CONECT 138 31 CONECT 139 34 CONECT 140 35 CONECT 141 36 CONECT 142 36 CONECT 143 37 CONECT 144 38 CONECT 145 38 CONECT 146 38 CONECT 147 39 CONECT 148 39 CONECT 149 39 CONECT 150 42 CONECT 151 44 CONECT 152 44 CONECT 153 44 CONECT 154 45 CONECT 155 45 CONECT 156 45 CONECT 157 48 CONECT 158 50 CONECT 159 50 CONECT 160 50 CONECT 161 51 CONECT 162 51 CONECT 163 51 CONECT 164 55 CONECT 165 55 CONECT 166 56 CONECT 167 57 CONECT 168 58 CONECT 169 58 CONECT 170 59 CONECT 171 62 CONECT 172 63 CONECT 173 64 CONECT 174 64 CONECT 175 65 CONECT 176 65 CONECT 177 67 CONECT 178 67 CONECT 179 71 CONECT 180 73 CONECT 181 73 CONECT 182 73 CONECT 183 74 CONECT 184 74 CONECT 185 74 CONECT 186 78 CONECT 187 78 CONECT 188 79 CONECT 189 80 CONECT 190 81 CONECT 191 81 CONECT 192 82 CONECT 193 85 CONECT 194 87 CONECT 195 87 CONECT 196 87 CONECT 197 88 CONECT 198 88 CONECT 199 88 CONECT 200 91 CONECT 201 92 CONECT 202 93 CONECT 203 93 CONECT 204 94 CONECT 205 95 CONECT 206 95 CONECT 207 97 CONECT 208 98 CONECT 209 99 CONECT 210 100 CONECT 211 101 CONECT 212 102 CONECT 213 103 CONECT 214 103 CONECT 215 103 CONECT 216 104 CONECT 217 104 CONECT 218 104 CONECT 219 105 CONECT 220 106 CONECT 221 106 CONECT 222 106 CONECT 223 107 CONECT 224 107 CONECT 225 107 MASTER 0 0 0 0 0 0 0 0 225 0 454 0 END SMILES for NP0001805 (Bergofungin C)[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])[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 NP0001805 (Bergofungin C)InChI=1S/C72H118N16O19/c1-37(2)29-46(77-50(94)33-74-57(99)51(38(3)4)79-60(102)67(10,11)84-63(105)70(16,17)85-61(103)69(14,15)83-58(100)52(39(5)6)75-40(7)90)54(96)80-68(12,13)62(104)86-72(20,21)65(107)87-34-43(91)31-47(87)55(97)78-45(27-28-49(73)93)53(95)81-71(18,19)64(106)88-35-44(92)32-48(88)56(98)82-66(8,9)59(101)76-42(36-89)30-41-25-23-22-24-26-41/h22-26,37-39,42-48,51-52,89,91-92H,27-36H2,1-21H3,(H2,73,93)(H,74,99)(H,75,90)(H,76,101)(H,77,94)(H,78,97)(H,79,102)(H,80,96)(H,81,95)(H,82,98)(H,83,100)(H,84,105)(H,85,103)(H,86,104)/t42-,43-,44+,45+,46-,47+,48-,51+,52+/m1/s1 3D Structure for NP0001805 (Bergofungin C) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C72H118N16O19 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1511.8290 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1510.87592 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-{[(2S,4R)-1-(2-{2-[(2R)-2-(2-{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-{1-[(2R,4S)-4-hydroxy-2-[(1-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-{[(2S,4R)-1-(2-{2-[(2R)-2-(2-{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-{1-[(2R,4S)-4-hydroxy-2-[(1-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(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)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(CCC(N)=O)C(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H118N16O19/c1-37(2)29-46(77-50(94)33-74-57(99)51(38(3)4)79-60(102)67(10,11)84-63(105)70(16,17)85-61(103)69(14,15)83-58(100)52(39(5)6)75-40(7)90)54(96)80-68(12,13)62(104)86-72(20,21)65(107)87-34-43(91)31-47(87)55(97)78-45(27-28-49(73)93)53(95)81-71(18,19)64(106)88-35-44(92)32-48(88)56(98)82-66(8,9)59(101)76-42(36-89)30-41-25-23-22-24-26-41/h22-26,37-39,42-48,51-52,89,91-92H,27-36H2,1-21H3,(H2,73,93)(H,74,99)(H,75,90)(H,76,101)(H,77,94)(H,78,97)(H,79,102)(H,80,96)(H,81,95)(H,82,98)(H,83,100)(H,84,105)(H,85,103)(H,86,104) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AEIHZHIUHVEFKY-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 | NPA000939 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444753 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85279626 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
