Showing NP-Card for Clonostachin (NP0023411)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:29:35 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:40 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023411 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Clonostachin | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Clonostachin is found in Clonostachys and Clonostachys sp. F5898. Clonostachin was first documented in 1997 (PMID: 9099218). Based on a literature review very few articles have been published on CLONOSTACHIN. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023411 (Clonostachin)
Mrv1652307042108183D
251254 0 0 0 0 999 V2000
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M END
3D MOL for NP0023411 (Clonostachin)
RDKit 3D
251254 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0023411 (Clonostachin)
Mrv1652307042108183D
251254 0 0 0 0 999 V2000
-1.1703 9.5615 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0981 -6.6098 5.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3841 -8.1249 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1586 -7.3700 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6547 -8.7625 4.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0313 -8.2422 3.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 -9.5540 3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2805 -4.6020 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1388 -4.6225 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9868 -3.7835 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0641 -5.1417 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8049 -4.4539 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6832 -2.4870 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2465 -2.3439 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6650 -3.8269 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0888 -1.7084 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7233 -2.7400 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3241 -2.8776 -2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6931 -7.0678 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3441 -7.0739 -4.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4154 -9.2032 -3.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6443 -8.2954 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3309 -8.7842 -3.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5379 -9.4713 -5.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6997 -6.9501 -4.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1637 -6.4506 -3.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0135 -6.3876 -7.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3597 -7.5042 -7.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0797 -6.4302 -8.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2510 -3.7949 -5.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1468 -4.8557 -6.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4193 -3.6629 -7.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3283 -3.7048 -8.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0285 -5.2986 -10.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5008 -4.3808 -10.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7358 -3.7428 -9.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4781 5.8370 4.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1042 4.3516 5.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3995 5.5850 7.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5474 4.1306 5.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7444 3.4766 6.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7489 5.1091 6.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6469 7.0855 5.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1503 8.3142 6.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1307 9.4172 5.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8856 9.9444 3.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8741 8.3649 4.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1493 9.7642 3.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8816 7.6482 2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
9 7 1 1 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
9 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
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24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
30 28 1 6 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
30 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
37 35 1 6 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
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47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
51 49 1 6 0 0 0
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51 53 1 0 0 0 0
53 54 1 0 0 0 0
51 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
58 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
74 72 1 1 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
74 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
81 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
97 95 1 1 0 0 0
97 98 1 0 0 0 0
97 99 1 0 0 0 0
97100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
101103 2 0 0 0 0
5104 1 0 0 0 0
104105 2 0 0 0 0
104106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
108110 1 0 0 0 0
110111 1 0 0 0 0
107112 1 0 0 0 0
112113 1 0 0 0 0
112114 1 0 0 0 0
114115 1 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
21 16 1 0 0 0 0
48 43 1 0 0 0 0
71 66 1 0 0 0 0
94 89 1 0 0 0 0
1118 1 0 0 0 0
1119 1 0 0 0 0
1120 1 0 0 0 0
2121 1 0 0 0 0
2122 1 0 0 0 0
3123 1 1 0 0 0
4124 1 0 0 0 0
4125 1 0 0 0 0
4126 1 0 0 0 0
5127 1 1 0 0 0
6128 1 0 0 0 0
10129 1 0 0 0 0
10130 1 0 0 0 0
10131 1 0 0 0 0
11132 1 0 0 0 0
11133 1 0 0 0 0
12134 1 0 0 0 0
12135 1 0 0 0 0
12136 1 0 0 0 0
13137 1 0 0 0 0
16138 1 6 0 0 0
17139 1 0 0 0 0
17140 1 0 0 0 0
18141 1 6 0 0 0
19142 1 0 0 0 0
20143 1 0 0 0 0
20144 1 0 0 0 0
25145 1 0 0 0 0
25146 1 0 0 0 0
25147 1 0 0 0 0
26148 1 0 0 0 0
26149 1 0 0 0 0
26150 1 0 0 0 0
27151 1 0 0 0 0
31152 1 0 0 0 0
31153 1 0 0 0 0
31154 1 0 0 0 0
32155 1 0 0 0 0
32156 1 0 0 0 0
33157 1 0 0 0 0
33158 1 0 0 0 0
33159 1 0 0 0 0
34160 1 0 0 0 0
38161 1 0 0 0 0
38162 1 0 0 0 0
38163 1 0 0 0 0
39164 1 0 0 0 0
39165 1 0 0 0 0
39166 1 0 0 0 0
40167 1 0 0 0 0
43168 1 1 0 0 0
44169 1 0 0 0 0
44170 1 0 0 0 0
45171 1 6 0 0 0
46172 1 0 0 0 0
47173 1 0 0 0 0
47174 1 0 0 0 0
52175 1 0 0 0 0
52176 1 0 0 0 0
52177 1 0 0 0 0
53178 1 0 0 0 0
53179 1 0 0 0 0
54180 1 0 0 0 0
54181 1 0 0 0 0
54182 1 0 0 0 0
55183 1 0 0 0 0
58184 1 6 0 0 0
59185 1 0 0 0 0
59186 1 0 0 0 0
60187 1 1 0 0 0
61188 1 0 0 0 0
61189 1 0 0 0 0
61190 1 0 0 0 0
62191 1 0 0 0 0
62192 1 0 0 0 0
62193 1 0 0 0 0
63194 1 0 0 0 0
66195 1 1 0 0 0
67196 1 0 0 0 0
67197 1 0 0 0 0
68198 1 6 0 0 0
69199 1 0 0 0 0
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70201 1 0 0 0 0
75202 1 0 0 0 0
75203 1 0 0 0 0
75204 1 0 0 0 0
76205 1 0 0 0 0
76206 1 0 0 0 0
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77208 1 0 0 0 0
77209 1 0 0 0 0
78210 1 0 0 0 0
81211 1 6 0 0 0
82212 1 0 0 0 0
82213 1 0 0 0 0
83214 1 6 0 0 0
84215 1 0 0 0 0
84216 1 0 0 0 0
84217 1 0 0 0 0
85218 1 0 0 0 0
85219 1 0 0 0 0
85220 1 0 0 0 0
86221 1 0 0 0 0
89222 1 6 0 0 0
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90224 1 0 0 0 0
91225 1 1 0 0 0
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93228 1 0 0 0 0
98229 1 0 0 0 0
98230 1 0 0 0 0
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99232 1 0 0 0 0
99233 1 0 0 0 0
99234 1 0 0 0 0
100235 1 0 0 0 0
102236 1 0 0 0 0
102237 1 0 0 0 0
102238 1 0 0 0 0
107239 1 6 0 0 0
108240 1 6 0 0 0
109241 1 0 0 0 0
110242 1 0 0 0 0
110243 1 0 0 0 0
111244 1 0 0 0 0
112245 1 1 0 0 0
113246 1 0 0 0 0
114247 1 1 0 0 0
115248 1 0 0 0 0
116249 1 0 0 0 0
116250 1 0 0 0 0
117251 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023411
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@](N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@](N([H])C(=O)C(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@](N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@](N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C4([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C3([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([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])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C78H134N14O25/c1-22-41(10)55(64(109)117-57(54(101)38-94)56(102)53(100)37-93)81-66(111)75(18,23-2)86-63(108)52-32-45(98)34-90(52)69(114)74(16,17)87-67(112)76(19,24-3)88-65(110)72(12,13)83-62(107)51-31-46(99)36-92(51)71(116)78(21,26-5)85-59(104)48(28-40(8)9)80-61(106)50-30-44(97)35-91(50)70(115)77(20,25-4)84-58(103)47(27-39(6)7)79-60(105)49-29-43(96)33-89(49)68(113)73(14,15)82-42(11)95/h39-41,43-57,93-94,96-102H,22-38H2,1-21H3,(H,79,105)(H,80,106)(H,81,111)(H,82,95)(H,83,107)(H,84,103)(H,85,104)(H,86,108)(H,87,112)(H,88,110)/t41-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,75+,76+,77-,78+/m0/s1
> <INCHI_KEY>
FXTKDCWUFZIDPM-QPEYCMPISA-N
> <FORMULA>
C78H134N14O25
> <MOLECULAR_WEIGHT>
1668.003
> <EXACT_MASS>
1666.964455871
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
251
> <JCHEM_AVERAGE_POLARIZABILITY>
175.85240128450562
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl (2R,3S)-2-[(2R)-2-{[(2S,4R)-1-{2-[(2R)-2-(2-{[(2S,4R)-1-[(2R)-2-[(2S)-2-{[(2S,4R)-1-[(2S)-2-[(2S)-2-{[(2S,4R)-1-(2-acetamido-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]formamido}-2-methylpropanamido)-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-2-methylbutanamido]-3-methylpentanoate
> <JCHEM_LOGP>
-5.340552561333329
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.66343459126266
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.309511502795392
> <JCHEM_POLAR_SURFACE_AREA>
580.61
> <JCHEM_REFRACTIVITY>
417.77959999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl (2R,3S)-2-[(2R)-2-{[(2S,4R)-1-{2-[(2R)-2-(2-{[(2S,4R)-1-[(2R)-2-[(2S)-2-{[(2S,4R)-1-[(2S)-2-[(2S)-2-{[(2S,4R)-1-(2-acetamido-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]formamido}-2-methylpropanamido)-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-2-methylbutanamido]-3-methylpentanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023411 (Clonostachin)
RDKit 3D
251254 0 0 0 0 0 0 0 0999 V2000
-1.1703 9.5615 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3588 8.2668 1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0338 7.9026 1.8674 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0360 7.7516 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1292 6.5563 2.6029 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4502 5.5119 1.6745 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7084 4.9265 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7005 5.2910 2.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8475 3.8038 0.4932 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6267 3.7540 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7512 2.5329 1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8493 1.2644 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0313 3.7549 -0.2426 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3709 3.4476 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6025 3.1515 1.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4621 3.4379 -0.8834 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6802 2.6681 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6165 2.9517 -1.6223 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2397 4.1612 -1.3304 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6633 3.1475 -2.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3247 2.8523 -2.2135 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2877 2.2386 -2.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2657 1.9328 -2.0513 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0120 1.8074 -4.2469 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9485 2.4351 -5.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1231 0.3190 -4.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6417 2.1964 -4.5149 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7100 1.8379 -5.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9610 0.9767 -6.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3351 2.4757 -5.4762 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2371 2.9961 -6.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2983 3.6287 -4.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3041 4.6994 -4.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6848 1.4809 -5.3600 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0315 1.8129 -5.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 2.9751 -5.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1064 0.7486 -4.9464 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0111 0.7083 -6.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4413 -0.5728 -4.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8442 1.1979 -3.7899 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8380 0.5901 -3.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2893 -0.5302 -3.2556 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3784 1.3426 -1.8192 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7123 1.9187 -2.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7290 0.9561 -1.6923 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6492 1.7071 -0.9315 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9842 -0.0236 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6317 0.5399 -0.6712 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8873 0.2549 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4883 -0.4597 1.4112 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5192 0.7002 0.7606 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5323 2.2440 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5942 0.2102 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6031 -1.2626 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0437 0.3675 2.0553 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9886 -0.8137 2.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4470 -1.8797 2.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3692 -0.8595 4.1531 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0050 0.1507 5.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4774 0.2472 6.4194 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5770 -0.9627 7.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0429 0.7737 6.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4544 -2.1791 4.7092 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2667 -2.9566 4.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1828 -2.3431 4.6553 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2926 -4.2279 5.5602 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6288 -4.9141 5.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2744 -6.3801 5.9327 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8474 -6.8608 7.0788 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7261 -6.3011 6.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4890 -5.3469 4.9925 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2078 -5.3337 3.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0736 -4.2085 3.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0967 -6.2734 3.1264 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3485 -6.4495 3.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 -7.5657 2.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0181 -8.5338 3.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6170 -5.5717 1.9164 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023411 (Clonostachin)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 -1.170 9.562 0.492 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.359 8.267 1.222 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.034 7.903 1.867 0.00 0.00 C+0 HETATM 4 C UNK 0 1.036 7.752 0.809 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.129 6.556 2.603 0.00 0.00 C+0 HETATM 6 N UNK 0 -0.450 5.512 1.675 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.708 4.926 1.490 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.700 5.291 2.112 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.847 3.804 0.493 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.627 3.754 -0.412 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.751 2.533 1.374 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.849 1.264 0.650 0.00 0.00 C+0 HETATM 13 N UNK 0 -3.031 3.755 -0.243 0.00 0.00 N+0 HETATM 14 C UNK 0 -4.371 3.448 0.041 0.00 0.00 C+0 HETATM 15 O UNK 0 -4.603 3.151 1.285 0.00 0.00 O+0 HETATM 16 C UNK 0 -5.462 3.438 -0.883 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.680 2.668 -0.426 0.00 0.00 C+0 HETATM 18 C UNK 0 -7.617 2.952 -1.622 0.00 0.00 C+0 HETATM 19 O UNK 0 -8.240 4.161 -1.330 0.00 0.00 O+0 HETATM 20 C UNK 0 -6.663 3.147 -2.788 0.00 0.00 C+0 HETATM 21 N UNK 0 -5.325 2.852 -2.213 0.00 0.00 N+0 HETATM 22 C UNK 0 -4.288 2.239 -2.812 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.266 1.933 -2.051 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.012 1.807 -4.247 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.949 2.435 -5.221 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.123 0.319 -4.310 0.00 0.00 C+0 HETATM 27 N UNK 0 -2.642 2.196 -4.515 0.00 0.00 N+0 HETATM 28 C UNK 0 -1.710 1.838 -5.471 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.961 0.977 -6.337 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.335 2.476 -5.476 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.237 2.996 -6.954 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.298 3.629 -4.560 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.304 4.699 -4.993 0.00 0.00 C+0 HETATM 34 N UNK 0 0.685 1.481 -5.360 0.00 0.00 N+0 HETATM 35 C UNK 0 2.031 1.813 -5.183 0.00 0.00 C+0 HETATM 36 O UNK 0 2.487 2.975 -5.172 0.00 0.00 O+0 HETATM 37 C UNK 0 3.106 0.749 -4.946 0.00 0.00 C+0 HETATM 38 C UNK 0 4.011 0.708 -6.152 0.00 0.00 C+0 HETATM 39 C UNK 0 2.441 -0.573 -4.783 0.00 0.00 C+0 HETATM 40 N UNK 0 3.844 1.198 -3.790 0.00 0.00 N+0 HETATM 41 C UNK 0 4.838 0.590 -3.020 0.00 0.00 C+0 HETATM 42 O UNK 0 5.289 -0.530 -3.256 0.00 0.00 O+0 HETATM 43 C UNK 0 5.378 1.343 -1.819 0.00 0.00 C+0 HETATM 44 C UNK 0 6.712 1.919 -2.231 0.00 0.00 C+0 HETATM 45 C UNK 0 7.729 0.956 -1.692 0.00 0.00 C+0 HETATM 46 O UNK 0 8.649 1.707 -0.932 0.00 0.00 O+0 HETATM 47 C UNK 0 6.984 -0.024 -0.849 0.00 0.00 C+0 HETATM 48 N UNK 0 5.632 0.540 -0.671 0.00 0.00 N+0 HETATM 49 C UNK 0 4.887 0.255 0.506 0.00 0.00 C+0 HETATM 50 O UNK 0 5.488 -0.460 1.411 0.00 0.00 O+0 HETATM 51 C UNK 0 3.519 0.700 0.761 0.00 0.00 C+0 HETATM 52 C UNK 0 3.532 2.244 0.715 0.00 0.00 C+0 HETATM 53 C UNK 0 2.594 0.210 -0.334 0.00 0.00 C+0 HETATM 54 C UNK 0 2.603 -1.263 -0.477 0.00 0.00 C+0 HETATM 55 N UNK 0 3.044 0.368 2.055 0.00 0.00 N+0 HETATM 56 C UNK 0 2.989 -0.814 2.788 0.00 0.00 C+0 HETATM 57 O UNK 0 3.447 -1.880 2.342 0.00 0.00 O+0 HETATM 58 C UNK 0 2.369 -0.860 4.153 0.00 0.00 C+0 HETATM 59 C UNK 0 3.005 0.151 5.034 0.00 0.00 C+0 HETATM 60 C UNK 0 2.477 0.247 6.419 0.00 0.00 C+0 HETATM 61 C UNK 0 2.577 -0.963 7.277 0.00 0.00 C+0 HETATM 62 C UNK 0 1.043 0.774 6.446 0.00 0.00 C+0 HETATM 63 N UNK 0 2.454 -2.179 4.709 0.00 0.00 N+0 HETATM 64 C UNK 0 1.267 -2.957 4.988 0.00 0.00 C+0 HETATM 65 O UNK 0 0.183 -2.343 4.655 0.00 0.00 O+0 HETATM 66 C UNK 0 1.293 -4.228 5.560 0.00 0.00 C+0 HETATM 67 C UNK 0 2.629 -4.914 5.643 0.00 0.00 C+0 HETATM 68 C UNK 0 2.274 -6.380 5.933 0.00 0.00 C+0 HETATM 69 O UNK 0 2.847 -6.861 7.079 0.00 0.00 O+0 HETATM 70 C UNK 0 0.726 -6.301 6.043 0.00 0.00 C+0 HETATM 71 N UNK 0 0.489 -5.347 4.992 0.00 0.00 N+0 HETATM 72 C UNK 0 -0.208 -5.334 3.816 0.00 0.00 C+0 HETATM 73 O UNK 0 -0.074 -4.208 3.099 0.00 0.00 O+0 HETATM 74 C UNK 0 -1.097 -6.273 3.126 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.349 -6.449 3.994 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.542 -7.566 2.660 0.00 0.00 C+0 HETATM 77 C UNK 0 0.018 -8.534 3.626 0.00 0.00 C+0 HETATM 78 N UNK 0 -1.617 -5.572 1.916 0.00 0.00 N+0 HETATM 79 C UNK 0 -2.513 -6.101 0.998 0.00 0.00 C+0 HETATM 80 O UNK 0 -3.014 -7.230 1.099 0.00 0.00 O+0 HETATM 81 C UNK 0 -2.949 -5.328 -0.223 0.00 0.00 C+0 HETATM 82 C UNK 0 -4.199 -4.571 0.041 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.643 -3.779 -1.199 0.00 0.00 C+0 HETATM 84 C UNK 0 -5.920 -3.057 -0.819 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.623 -2.717 -1.551 0.00 0.00 C+0 HETATM 86 N UNK 0 -3.048 -6.255 -1.344 0.00 0.00 N+0 HETATM 87 C UNK 0 -2.264 -6.077 -2.523 0.00 0.00 C+0 HETATM 88 O UNK 0 -1.496 -5.069 -2.547 0.00 0.00 O+0 HETATM 89 C UNK 0 -2.326 -7.024 -3.673 0.00 0.00 C+0 HETATM 90 C UNK 0 -1.774 -8.335 -3.216 0.00 0.00 C+0 HETATM 91 C UNK 0 -0.402 -8.421 -3.816 0.00 0.00 C+0 HETATM 92 O UNK 0 -0.407 -9.287 -4.920 0.00 0.00 O+0 HETATM 93 C UNK 0 -0.104 -7.005 -4.234 0.00 0.00 C+0 HETATM 94 N UNK 0 -1.390 -6.565 -4.719 0.00 0.00 N+0 HETATM 95 C UNK 0 -1.783 -5.853 -5.875 0.00 0.00 C+0 HETATM 96 O UNK 0 -2.998 -5.616 -6.045 0.00 0.00 O+0 HETATM 97 C UNK 0 -0.811 -5.377 -6.890 0.00 0.00 C+0 HETATM 98 C UNK 0 -0.056 -6.506 -7.554 0.00 0.00 C+0 HETATM 99 C UNK 0 0.180 -4.403 -6.330 0.00 0.00 C+0 HETATM 100 N UNK 0 -1.546 -4.709 -7.951 0.00 0.00 N+0 HETATM 101 C UNK 0 -2.532 -5.398 -8.720 0.00 0.00 C+0 HETATM 102 C UNK 0 -3.244 -4.672 -9.784 0.00 0.00 C+0 HETATM 103 O UNK 0 -2.787 -6.593 -8.499 0.00 0.00 O+0 HETATM 104 C UNK 0 1.161 6.313 3.262 0.00 0.00 C+0 HETATM 105 O UNK 0 2.005 5.619 2.554 0.00 0.00 O+0 HETATM 106 O UNK 0 1.606 6.692 4.488 0.00 0.00 O+0 HETATM 107 C UNK 0 2.939 6.315 4.919 0.00 0.00 C+0 HETATM 108 C UNK 0 2.696 5.137 5.891 0.00 0.00 C+0 HETATM 109 O UNK 0 1.941 5.594 6.942 0.00 0.00 O+0 HETATM 110 C UNK 0 3.938 4.441 6.308 0.00 0.00 C+0 HETATM 111 O UNK 0 4.802 5.176 7.097 0.00 0.00 O+0 HETATM 112 C UNK 0 3.626 7.384 5.676 0.00 0.00 C+0 HETATM 113 O UNK 0 2.844 7.689 6.803 0.00 0.00 O+0 HETATM 114 C UNK 0 3.807 8.689 4.913 0.00 0.00 C+0 HETATM 115 O UNK 0 2.647 9.229 4.431 0.00 0.00 O+0 HETATM 116 C UNK 0 4.940 8.686 3.954 0.00 0.00 C+0 HETATM 117 O UNK 0 4.759 8.009 2.779 0.00 0.00 O+0 HETATM 118 H UNK 0 -2.134 10.150 0.509 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.922 9.429 -0.573 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.409 10.189 0.978 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.077 8.476 2.053 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.780 7.459 0.618 0.00 0.00 H+0 HETATM 123 H UNK 0 0.248 8.660 2.595 0.00 0.00 H+0 HETATM 124 H UNK 0 1.135 8.655 0.184 0.00 0.00 H+0 HETATM 125 H UNK 0 0.754 6.919 0.100 0.00 0.00 H+0 HETATM 126 H UNK 0 2.018 7.498 1.200 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.915 6.708 3.361 0.00 0.00 H+0 HETATM 128 H UNK 0 0.362 5.163 1.081 0.00 0.00 H+0 HETATM 129 H UNK 0 0.281 3.381 0.107 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.414 4.697 -0.906 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.839 2.993 -1.192 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.806 2.579 1.970 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.555 2.639 2.125 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.310 1.215 -0.313 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.903 1.018 0.481 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.448 0.457 1.334 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.909 4.120 -1.275 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.820 4.527 -1.035 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.126 3.030 0.501 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.433 1.581 -0.425 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.311 2.129 -1.763 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.889 4.069 -0.591 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.744 4.183 -3.130 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.959 2.411 -3.546 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.782 1.774 -5.506 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.319 3.443 -4.940 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.361 2.622 -6.170 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.774 -0.167 -3.356 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.506 -0.135 -5.096 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.199 0.012 -4.503 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.292 2.903 -3.770 0.00 0.00 H+0 HETATM 152 H UNK 0 0.521 3.773 -7.014 0.00 0.00 H+0 HETATM 153 H UNK 0 0.062 2.110 -7.537 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.233 3.302 -7.306 0.00 0.00 H+0 HETATM 155 H UNK 0 0.732 4.098 -4.547 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.480 3.408 -3.493 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.704 5.488 -5.523 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.040 4.240 -5.638 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.790 5.148 -4.110 0.00 0.00 H+0 HETATM 160 H UNK 0 0.423 0.473 -5.406 0.00 0.00 H+0 HETATM 161 H UNK 0 4.009 1.685 -6.659 0.00 0.00 H+0 HETATM 162 H UNK 0 5.036 0.386 -5.853 0.00 0.00 H+0 HETATM 163 H UNK 0 3.599 -0.049 -6.872 0.00 0.00 H+0 HETATM 164 H UNK 0 1.880 -0.879 -5.693 0.00 0.00 H+0 HETATM 165 H UNK 0 1.677 -0.471 -3.973 0.00 0.00 H+0 HETATM 166 H UNK 0 3.132 -1.377 -4.443 0.00 0.00 H+0 HETATM 167 H UNK 0 3.577 2.192 -3.467 0.00 0.00 H+0 HETATM 168 H UNK 0 4.720 2.227 -1.637 0.00 0.00 H+0 HETATM 169 H UNK 0 6.761 1.989 -3.332 0.00 0.00 H+0 HETATM 170 H UNK 0 6.823 2.940 -1.815 0.00 0.00 H+0 HETATM 171 H UNK 0 8.285 0.435 -2.509 0.00 0.00 H+0 HETATM 172 H UNK 0 9.527 1.631 -1.333 0.00 0.00 H+0 HETATM 173 H UNK 0 7.501 -0.096 0.138 0.00 0.00 H+0 HETATM 174 H UNK 0 6.924 -1.041 -1.238 0.00 0.00 H+0 HETATM 175 H UNK 0 3.137 2.680 1.664 0.00 0.00 H+0 HETATM 176 H UNK 0 4.574 2.561 0.661 0.00 0.00 H+0 HETATM 177 H UNK 0 2.979 2.564 -0.158 0.00 0.00 H+0 HETATM 178 H UNK 0 2.828 0.728 -1.258 0.00 0.00 H+0 HETATM 179 H UNK 0 1.531 0.545 -0.101 0.00 0.00 H+0 HETATM 180 H UNK 0 3.577 -1.764 -0.359 0.00 0.00 H+0 HETATM 181 H UNK 0 1.825 -1.741 0.178 0.00 0.00 H+0 HETATM 182 H UNK 0 2.266 -1.575 -1.519 0.00 0.00 H+0 HETATM 183 H UNK 0 2.620 1.225 2.595 0.00 0.00 H+0 HETATM 184 H UNK 0 1.281 -0.604 4.091 0.00 0.00 H+0 HETATM 185 H UNK 0 4.113 -0.009 5.117 0.00 0.00 H+0 HETATM 186 H UNK 0 2.922 1.186 4.593 0.00 0.00 H+0 HETATM 187 H UNK 0 3.073 1.070 6.924 0.00 0.00 H+0 HETATM 188 H UNK 0 3.432 -1.571 6.999 0.00 0.00 H+0 HETATM 189 H UNK 0 1.619 -1.505 7.428 0.00 0.00 H+0 HETATM 190 H UNK 0 2.822 -0.611 8.339 0.00 0.00 H+0 HETATM 191 H UNK 0 0.362 -0.112 6.438 0.00 0.00 H+0 HETATM 192 H UNK 0 0.829 1.455 5.625 0.00 0.00 H+0 HETATM 193 H UNK 0 0.852 1.306 7.399 0.00 0.00 H+0 HETATM 194 H UNK 0 3.397 -2.576 4.899 0.00 0.00 H+0 HETATM 195 H UNK 0 0.898 -4.191 6.670 0.00 0.00 H+0 HETATM 196 H UNK 0 3.285 -4.487 6.415 0.00 0.00 H+0 HETATM 197 H UNK 0 3.177 -4.907 4.688 0.00 0.00 H+0 HETATM 198 H UNK 0 2.523 -6.972 5.061 0.00 0.00 H+0 HETATM 199 H UNK 0 2.663 -7.853 7.096 0.00 0.00 H+0 HETATM 200 H UNK 0 0.503 -5.803 7.040 0.00 0.00 H+0 HETATM 201 H UNK 0 0.346 -7.279 5.994 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.898 -5.473 3.971 0.00 0.00 H+0 HETATM 203 H UNK 0 -3.010 -7.196 3.548 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.098 -6.610 5.057 0.00 0.00 H+0 HETATM 205 H UNK 0 -1.384 -8.125 2.152 0.00 0.00 H+0 HETATM 206 H UNK 0 0.159 -7.370 1.797 0.00 0.00 H+0 HETATM 207 H UNK 0 -0.655 -8.762 4.477 0.00 0.00 H+0 HETATM 208 H UNK 0 1.031 -8.242 3.922 0.00 0.00 H+0 HETATM 209 H UNK 0 0.178 -9.554 3.132 0.00 0.00 H+0 HETATM 210 H UNK 0 -1.281 -4.602 1.778 0.00 0.00 H+0 HETATM 211 H UNK 0 -2.139 -4.622 -0.455 0.00 0.00 H+0 HETATM 212 H UNK 0 -3.987 -3.784 0.812 0.00 0.00 H+0 HETATM 213 H UNK 0 -5.064 -5.142 0.363 0.00 0.00 H+0 HETATM 214 H UNK 0 -4.805 -4.454 -2.047 0.00 0.00 H+0 HETATM 215 H UNK 0 -5.683 -2.487 0.104 0.00 0.00 H+0 HETATM 216 H UNK 0 -6.247 -2.344 -1.576 0.00 0.00 H+0 HETATM 217 H UNK 0 -6.665 -3.827 -0.558 0.00 0.00 H+0 HETATM 218 H UNK 0 -4.089 -1.708 -1.532 0.00 0.00 H+0 HETATM 219 H UNK 0 -2.723 -2.740 -0.909 0.00 0.00 H+0 HETATM 220 H UNK 0 -3.324 -2.878 -2.612 0.00 0.00 H+0 HETATM 221 H UNK 0 -3.693 -7.068 -1.328 0.00 0.00 H+0 HETATM 222 H UNK 0 -3.344 -7.074 -4.052 0.00 0.00 H+0 HETATM 223 H UNK 0 -2.415 -9.203 -3.509 0.00 0.00 H+0 HETATM 224 H UNK 0 -1.644 -8.295 -2.111 0.00 0.00 H+0 HETATM 225 H UNK 0 0.331 -8.784 -3.054 0.00 0.00 H+0 HETATM 226 H UNK 0 0.538 -9.471 -5.150 0.00 0.00 H+0 HETATM 227 H UNK 0 0.700 -6.950 -4.996 0.00 0.00 H+0 HETATM 228 H UNK 0 0.164 -6.451 -3.311 0.00 0.00 H+0 HETATM 229 H UNK 0 1.014 -6.388 -7.302 0.00 0.00 H+0 HETATM 230 H UNK 0 -0.360 -7.504 -7.219 0.00 0.00 H+0 HETATM 231 H UNK 0 -0.080 -6.430 -8.681 0.00 0.00 H+0 HETATM 232 H UNK 0 -0.251 -3.795 -5.484 0.00 0.00 H+0 HETATM 233 H UNK 0 1.147 -4.856 -6.044 0.00 0.00 H+0 HETATM 234 H UNK 0 0.419 -3.663 -7.121 0.00 0.00 H+0 HETATM 235 H UNK 0 -1.328 -3.705 -8.127 0.00 0.00 H+0 HETATM 236 H UNK 0 -4.029 -5.299 -10.222 0.00 0.00 H+0 HETATM 237 H UNK 0 -2.501 -4.381 -10.573 0.00 0.00 H+0 HETATM 238 H UNK 0 -3.736 -3.743 -9.446 0.00 0.00 H+0 HETATM 239 H UNK 0 3.478 5.837 4.092 0.00 0.00 H+0 HETATM 240 H UNK 0 2.104 4.352 5.300 0.00 0.00 H+0 HETATM 241 H UNK 0 2.400 5.585 7.818 0.00 0.00 H+0 HETATM 242 H UNK 0 4.547 4.131 5.399 0.00 0.00 H+0 HETATM 243 H UNK 0 3.744 3.477 6.829 0.00 0.00 H+0 HETATM 244 H UNK 0 5.749 5.109 6.805 0.00 0.00 H+0 HETATM 245 H UNK 0 4.647 7.085 5.968 0.00 0.00 H+0 HETATM 246 H UNK 0 2.150 8.314 6.487 0.00 0.00 H+0 HETATM 247 H UNK 0 4.131 9.417 5.745 0.00 0.00 H+0 HETATM 248 H UNK 0 2.886 9.944 3.797 0.00 0.00 H+0 HETATM 249 H UNK 0 5.874 8.365 4.489 0.00 0.00 H+0 HETATM 250 H UNK 0 5.149 9.764 3.699 0.00 0.00 H+0 HETATM 251 H UNK 0 3.882 7.648 2.606 0.00 0.00 H+0 CONECT 1 2 118 119 120 CONECT 2 1 3 121 122 CONECT 3 2 4 5 123 CONECT 4 3 124 125 126 CONECT 5 3 6 104 127 CONECT 6 5 7 128 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 13 CONECT 10 9 129 130 131 CONECT 11 9 12 132 133 CONECT 12 11 134 135 136 CONECT 13 9 14 137 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 21 138 CONECT 17 16 18 139 140 CONECT 18 17 19 20 141 CONECT 19 18 142 CONECT 20 18 21 143 144 CONECT 21 20 22 16 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 26 27 CONECT 25 24 145 146 147 CONECT 26 24 148 149 150 CONECT 27 24 28 151 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 32 34 CONECT 31 30 152 153 154 CONECT 32 30 33 155 156 CONECT 33 32 157 158 159 CONECT 34 30 35 160 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 39 40 CONECT 38 37 161 162 163 CONECT 39 37 164 165 166 CONECT 40 37 41 167 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 48 168 CONECT 44 43 45 169 170 CONECT 45 44 46 47 171 CONECT 46 45 172 CONECT 47 45 48 173 174 CONECT 48 47 49 43 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 53 55 CONECT 52 51 175 176 177 CONECT 53 51 54 178 179 CONECT 54 53 180 181 182 CONECT 55 51 56 183 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 63 184 CONECT 59 58 60 185 186 CONECT 60 59 61 62 187 CONECT 61 60 188 189 190 CONECT 62 60 191 192 193 CONECT 63 58 64 194 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 71 195 CONECT 67 66 68 196 197 CONECT 68 67 69 70 198 CONECT 69 68 199 CONECT 70 68 71 200 201 CONECT 71 70 72 66 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 76 78 CONECT 75 74 202 203 204 CONECT 76 74 77 205 206 CONECT 77 76 207 208 209 CONECT 78 74 79 210 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 86 211 CONECT 82 81 83 212 213 CONECT 83 82 84 85 214 CONECT 84 83 215 216 217 CONECT 85 83 218 219 220 CONECT 86 81 87 221 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 94 222 CONECT 90 89 91 223 224 CONECT 91 90 92 93 225 CONECT 92 91 226 CONECT 93 91 94 227 228 CONECT 94 93 95 89 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 98 99 100 CONECT 98 97 229 230 231 CONECT 99 97 232 233 234 CONECT 100 97 101 235 CONECT 101 100 102 103 CONECT 102 101 236 237 238 CONECT 103 101 CONECT 104 5 105 106 CONECT 105 104 CONECT 106 104 107 CONECT 107 106 108 112 239 CONECT 108 107 109 110 240 CONECT 109 108 241 CONECT 110 108 111 242 243 CONECT 111 110 244 CONECT 112 107 113 114 245 CONECT 113 112 246 CONECT 114 112 115 116 247 CONECT 115 114 248 CONECT 116 114 117 249 250 CONECT 117 116 251 CONECT 118 1 CONECT 119 1 CONECT 120 1 CONECT 121 2 CONECT 122 2 CONECT 123 3 CONECT 124 4 CONECT 125 4 CONECT 126 4 CONECT 127 5 CONECT 128 6 CONECT 129 10 CONECT 130 10 CONECT 131 10 CONECT 132 11 CONECT 133 11 CONECT 134 12 CONECT 135 12 CONECT 136 12 CONECT 137 13 CONECT 138 16 CONECT 139 17 CONECT 140 17 CONECT 141 18 CONECT 142 19 CONECT 143 20 CONECT 144 20 CONECT 145 25 CONECT 146 25 CONECT 147 25 CONECT 148 26 CONECT 149 26 CONECT 150 26 CONECT 151 27 CONECT 152 31 CONECT 153 31 CONECT 154 31 CONECT 155 32 CONECT 156 32 CONECT 157 33 CONECT 158 33 CONECT 159 33 CONECT 160 34 CONECT 161 38 CONECT 162 38 CONECT 163 38 CONECT 164 39 CONECT 165 39 CONECT 166 39 CONECT 167 40 CONECT 168 43 CONECT 169 44 CONECT 170 44 CONECT 171 45 CONECT 172 46 CONECT 173 47 CONECT 174 47 CONECT 175 52 CONECT 176 52 CONECT 177 52 CONECT 178 53 CONECT 179 53 CONECT 180 54 CONECT 181 54 CONECT 182 54 CONECT 183 55 CONECT 184 58 CONECT 185 59 CONECT 186 59 CONECT 187 60 CONECT 188 61 CONECT 189 61 CONECT 190 61 CONECT 191 62 CONECT 192 62 CONECT 193 62 CONECT 194 63 CONECT 195 66 CONECT 196 67 CONECT 197 67 CONECT 198 68 CONECT 199 69 CONECT 200 70 CONECT 201 70 CONECT 202 75 CONECT 203 75 CONECT 204 75 CONECT 205 76 CONECT 206 76 CONECT 207 77 CONECT 208 77 CONECT 209 77 CONECT 210 78 CONECT 211 81 CONECT 212 82 CONECT 213 82 CONECT 214 83 CONECT 215 84 CONECT 216 84 CONECT 217 84 CONECT 218 85 CONECT 219 85 CONECT 220 85 CONECT 221 86 CONECT 222 89 CONECT 223 90 CONECT 224 90 CONECT 225 91 CONECT 226 92 CONECT 227 93 CONECT 228 93 CONECT 229 98 CONECT 230 98 CONECT 231 98 CONECT 232 99 CONECT 233 99 CONECT 234 99 CONECT 235 100 CONECT 236 102 CONECT 237 102 CONECT 238 102 CONECT 239 107 CONECT 240 108 CONECT 241 109 CONECT 242 110 CONECT 243 110 CONECT 244 111 CONECT 245 112 CONECT 246 113 CONECT 247 114 CONECT 248 115 CONECT 249 116 CONECT 250 116 CONECT 251 117 MASTER 0 0 0 0 0 0 0 0 251 0 508 0 END SMILES for NP0023411 (Clonostachin)[H]OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@](N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@](N([H])C(=O)C(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@](N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@](N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C4([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C3([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([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])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])O[H] INCHI for NP0023411 (Clonostachin)InChI=1S/C78H134N14O25/c1-22-41(10)55(64(109)117-57(54(101)38-94)56(102)53(100)37-93)81-66(111)75(18,23-2)86-63(108)52-32-45(98)34-90(52)69(114)74(16,17)87-67(112)76(19,24-3)88-65(110)72(12,13)83-62(107)51-31-46(99)36-92(51)71(116)78(21,26-5)85-59(104)48(28-40(8)9)80-61(106)50-30-44(97)35-91(50)70(115)77(20,25-4)84-58(103)47(27-39(6)7)79-60(105)49-29-43(96)33-89(49)68(113)73(14,15)82-42(11)95/h39-41,43-57,93-94,96-102H,22-38H2,1-21H3,(H,79,105)(H,80,106)(H,81,111)(H,82,95)(H,83,107)(H,84,103)(H,85,104)(H,86,108)(H,87,112)(H,88,110)/t41-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,75+,76+,77-,78+/m0/s1 3D Structure for NP0023411 (Clonostachin) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C78H134N14O25 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1668.0030 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1666.96446 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl (2R,3S)-2-[(2R)-2-{[(2S,4R)-1-{2-[(2R)-2-(2-{[(2S,4R)-1-[(2R)-2-[(2S)-2-{[(2S,4R)-1-[(2S)-2-[(2S)-2-{[(2S,4R)-1-(2-acetamido-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]formamido}-2-methylpropanamido)-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-2-methylbutanamido]-3-methylpentanoate | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl (2R,3S)-2-[(2R)-2-{[(2S,4R)-1-{2-[(2R)-2-(2-{[(2S,4R)-1-[(2R)-2-[(2S)-2-{[(2S,4R)-1-[(2S)-2-[(2S)-2-{[(2S,4R)-1-(2-acetamido-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]formamido}-2-methylpropanamido)-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-2-methylbutanamido]-3-methylpentanoate | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H](NC(=O)[C@@](C)(CC)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(C)(C)NC(=O)[C@@](C)(CC)NC(=O)C(C)(C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@](C)(CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@](C)(CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(C)(C)NC(C)=O)C(=O)O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C78H134N14O25/c1-22-41(10)55(64(109)117-57(54(101)38-94)56(102)53(100)37-93)81-66(111)75(18,23-2)86-63(108)52-32-45(98)34-90(52)69(114)74(16,17)87-67(112)76(19,24-3)88-65(110)72(12,13)83-62(107)51-31-46(99)36-92(51)71(116)78(21,26-5)85-59(104)48(28-40(8)9)80-61(106)50-30-44(97)35-91(50)70(115)77(20,25-4)84-58(103)47(27-39(6)7)79-60(105)49-29-43(96)33-89(49)68(113)73(14,15)82-42(11)95/h39-41,43-57,93-94,96-102H,22-38H2,1-21H3,(H,79,105)(H,80,106)(H,81,111)(H,82,95)(H,83,107)(H,84,103)(H,85,104)(H,86,108)(H,87,112)(H,88,110)/t41-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,75+,76+,77-,78+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FXTKDCWUFZIDPM-QPEYCMPISA-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 | NPA011558 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00016299 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 30827953 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 73353449 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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