Showing NP-Card for poecillastrin A (NP0038964)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:31:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0038964 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | poecillastrin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | poecillastrin A is found in Poecillastra Species. poecillastrin A was first documented in 2002 (Rashid, M. A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0038964 (poecillastrin A)
Mrv1652306202123313D
233234 0 0 0 0 999 V2000
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M END
3D MOL for NP0038964 (poecillastrin A)
RDKit 3D
233234 0 0 0 0 0 0 0 0999 V2000
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36136 1 0
M END
3D SDF for NP0038964 (poecillastrin A)
Mrv1652306202123313D
233234 0 0 0 0 999 V2000
4.3515 -1.3817 1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9558 -1.9802 2.7650 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.7594 -0.5570 6.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0433 0.4406 6.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1345 0.3826 4.8580 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4634 1.5097 3.8666 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8297 1.2877 2.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3621 1.5587 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 2.2097 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 2.3683 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7556 1.3478 -2.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7087 6.1352 0.6898 C 0 0 1 0 0 0 0 0 0 0 0 0
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12 13 2 0 0 0 0
93 94 1 0 0 0 0
68 66 1 0 0 0 0
75 76 1 0 0 0 0
13 14 1 0 0 0 0
75 77 1 0 0 0 0
59 58 1 0 0 0 0
32 33 1 0 0 0 0
14 16 1 0 0 0 0
33 35 1 0 0 0 0
72 70 1 0 0 0 0
33 34 2 0 0 0 0
16 17 1 0 0 0 0
35 37 1 0 0 0 0
58 53 1 0 0 0 0
37 39 1 0 0 0 0
17 23 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
66 63 1 0 0 0 0
72 74 1 0 0 0 0
23 24 2 0 0 0 0
70 71 1 0 0 0 0
98 97 1 0 0 0 0
68 69 1 0 0 0 0
23 25 1 0 0 0 0
66 67 2 0 0 0 0
100101 1 0 0 0 0
63 64 1 0 0 0 0
14 15 2 0 0 0 0
63 65 1 0 0 0 0
101102 1 0 0 0 0
59 60 2 0 0 0 0
17 18 1 0 0 0 0
53 54 1 0 0 0 0
102 96 1 0 0 0 0
54 55 1 0 0 0 0
18 19 1 0 0 0 0
55 56 1 0 0 0 0
96 97 1 0 0 0 0
55 57 1 0 0 0 0
18 20 1 0 0 0 0
51 52 1 0 0 0 0
53 51 1 0 0 0 0
48 49 1 0 0 0 0
20 22 1 0 0 0 0
48 50 1 0 0 0 0
101 3 1 0 0 0 0
45 46 1 0 0 0 0
20 21 2 0 0 0 0
43 44 1 0 0 0 0
73 72 1 0 0 0 0
41 42 1 0 0 0 0
96 95 1 0 0 0 0
37 38 1 0 0 0 0
3 2 1 0 0 0 0
29 30 1 0 0 0 0
95 93 1 0 0 0 0
27 28 1 0 0 0 0
51 48 1 0 0 0 0
98 99 1 0 0 0 0
93 91 1 0 0 0 0
35 36 1 0 0 0 0
73187 1 0 0 0 0
73188 1 0 0 0 0
73189 1 0 0 0 0
72186 1 0 0 0 0
70184 1 0 0 0 0
68180 1 0 0 0 0
62173 1 0 0 0 0
61172 1 0 0 0 0
58171 1 0 0 0 0
53161 1 0 0 0 0
51159 1 0 0 0 0
47152 1 0 0 0 0
43147 1 0 0 0 0
41143 1 0 0 0 0
98227 1 0 0 0 0
100231 1 0 0 0 0
100232 1 0 0 0 0
101233 1 0 0 0 0
96224 1 0 0 0 0
97225 1 0 0 0 0
97226 1 0 0 0 0
3106 1 0 0 0 0
1103 1 0 0 0 0
1104 1 0 0 0 0
1105 1 0 0 0 0
4107 1 0 0 0 0
5108 1 0 0 0 0
6109 1 0 0 0 0
7110 1 0 0 0 0
8111 1 0 0 0 0
8112 1 0 0 0 0
9113 1 0 0 0 0
9114 1 0 0 0 0
10115 1 0 0 0 0
11116 1 0 0 0 0
12117 1 0 0 0 0
13118 1 0 0 0 0
16119 1 0 0 0 0
17120 1 0 0 0 0
18121 1 0 0 0 0
19122 1 0 0 0 0
22123 1 0 0 0 0
95222 1 0 0 0 0
95223 1 0 0 0 0
93220 1 0 0 0 0
91216 1 0 0 0 0
89214 1 0 0 0 0
86210 1 0 0 0 0
84206 1 0 0 0 0
82204 1 0 0 0 0
79200 1 0 0 0 0
78198 1 0 0 0 0
78199 1 0 0 0 0
26124 1 0 0 0 0
27125 1 0 0 0 0
29129 1 0 0 0 0
31131 1 0 0 0 0
75193 1 0 0 0 0
32132 1 0 0 0 0
81201 1 0 0 0 0
81202 1 0 0 0 0
81203 1 0 0 0 0
83205 1 0 0 0 0
85207 1 0 0 0 0
85208 1 0 0 0 0
85209 1 0 0 0 0
88211 1 0 0 0 0
88212 1 0 0 0 0
88213 1 0 0 0 0
90215 1 0 0 0 0
92217 1 0 0 0 0
92218 1 0 0 0 0
92219 1 0 0 0 0
94221 1 0 0 0 0
76194 1 0 0 0 0
76195 1 0 0 0 0
76196 1 0 0 0 0
77197 1 0 0 0 0
35133 1 0 0 0 0
37137 1 0 0 0 0
39139 1 0 0 0 0
39140 1 0 0 0 0
40141 1 0 0 0 0
40142 1 0 0 0 0
74190 1 0 0 0 0
74191 1 0 0 0 0
74192 1 0 0 0 0
71185 1 0 0 0 0
69181 1 0 0 0 0
69182 1 0 0 0 0
69183 1 0 0 0 0
64174 1 0 0 0 0
64175 1 0 0 0 0
64176 1 0 0 0 0
65177 1 0 0 0 0
65178 1 0 0 0 0
65179 1 0 0 0 0
54162 1 0 0 0 0
54163 1 0 0 0 0
55164 1 0 0 0 0
56165 1 0 0 0 0
56166 1 0 0 0 0
56167 1 0 0 0 0
57168 1 0 0 0 0
57169 1 0 0 0 0
57170 1 0 0 0 0
52160 1 0 0 0 0
49153 1 0 0 0 0
49154 1 0 0 0 0
49155 1 0 0 0 0
50156 1 0 0 0 0
50157 1 0 0 0 0
50158 1 0 0 0 0
46149 1 0 0 0 0
46150 1 0 0 0 0
46151 1 0 0 0 0
44148 1 0 0 0 0
42144 1 0 0 0 0
42145 1 0 0 0 0
42146 1 0 0 0 0
38138 1 0 0 0 0
30130 1 0 0 0 0
28126 1 0 0 0 0
28127 1 0 0 0 0
28128 1 0 0 0 0
99228 1 0 0 0 0
99229 1 0 0 0 0
99230 1 0 0 0 0
36134 1 0 0 0 0
36135 1 0 0 0 0
36136 1 0 0 0 0
M END
> <DATABASE_ID>
NP0038964
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(O[H])[C@@]1([H])N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(OC([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C(=C([H])/[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C(=C([H])/C([H])([H])[C@]([H])(OC1=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C(C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C79H131N3O20/c1-43(2)37-57(80-64(87)35-36-78(16,17)73(94)54(14)67(88)44(3)4)74(95)79(18,19)42-50(10)69(90)46(6)31-33-58(84)52(12)75(96)82-65(55(15)83)71(92)53(13)60-34-32-47(7)68(89)48(8)40-49(9)70(91)51(11)59(85)41-56-38-45(5)39-62(101-56)61(100-20)29-27-25-23-21-22-24-26-28-30-63(86)81-66(77(99)102-60)72(93)76(97)98/h23-30,32,35-36,40,42-46,48,51-62,65-72,74,83-85,88-93,95H,21-22,31,33-34,37-39,41H2,1-20H3,(H,80,87)(H,81,86)(H,82,96)(H,97,98)/b25-23-,26-24-,29-27-,30-28-,36-35+,47-32-,49-40-,50-42+/t45-,46+,48+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+,65-,66+,67+,68-,69+,70-,71-,72-,74+/m0/s1
> <INCHI_KEY>
JXHTVGJTICCGEO-BXDILLKASA-N
> <FORMULA>
C79H131N3O20
> <MOLECULAR_WEIGHT>
1442.918
> <EXACT_MASS>
1441.93259363
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
233
> <JCHEM_AVERAGE_POLARIZABILITY>
160.8405406845988
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(1S,3S,4S,5R,6Z,8R,9R,10Z,13S,16R,19Z,21Z,25Z,27Z,29S,30R,32S)-13-[(2R,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3R,6R,7R,8E,11S,12S)-3,7,11-trihydroxy-12-[(2E,6R,7R)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enamido]-2,6,8,10,10,14-hexamethylpentadec-8-enamido]hexan-2-yl]-3,5,9-trihydroxy-29-methoxy-4,6,8,10,32-pentamethyl-15,18-dioxo-14,34-dioxa-17-azabicyclo[28.3.1]tetratriaconta-6,10,19,21,25,27-hexaen-16-yl]-2-hydroxyacetic acid
> <JCHEM_LOGP>
7.677992376666664
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.193523342990998
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5434905675219963
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1078548864445095
> <JCHEM_POLAR_SURFACE_AREA>
388.7300000000001
> <JCHEM_REFRACTIVITY>
400.24119999999976
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(S)-[(1S,3S,4S,5R,6Z,8R,9R,10Z,13S,16R,19Z,21Z,25Z,27Z,29S,30R,32S)-13-[(2R,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3R,6R,7R,8E,11S,12S)-3,7,11-trihydroxy-12-[(2E,6R,7R)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enamido]-2,6,8,10,10,14-hexamethylpentadec-8-enamido]hexan-2-yl]-3,5,9-trihydroxy-29-methoxy-4,6,8,10,32-pentamethyl-15,18-dioxo-14,34-dioxa-17-azabicyclo[28.3.1]tetratriaconta-6,10,19,21,25,27-hexaen-16-yl](hydroxy)acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0038964 (poecillastrin A)
RDKit 3D
233234 0 0 0 0 0 0 0 0999 V2000
4.3515 -1.3817 1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9558 -1.9802 2.7650 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8650 -1.7341 3.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2549 -2.4472 5.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7937 -1.9380 6.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7594 -0.5570 6.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0433 0.4406 6.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1345 0.3826 4.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4634 1.5097 3.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8297 1.2877 2.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3621 1.5587 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 2.2097 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 2.3683 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 1.9009 -1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7556 1.3478 -2.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6586 2.2034 -1.8179 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1718 1.8393 -3.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9791 2.7276 -3.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0661 2.6440 -2.5637 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 2.4606 -4.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6352 1.9647 -5.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2938 2.8565 -5.9574 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8316 0.3504 -3.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4250 -0.1069 -4.3994 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0309 -0.3938 -2.2154 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8430 -1.8285 -2.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 -2.2689 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7363 -3.7882 -1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4247 -1.4955 -1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1340 -1.7497 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3837 -1.8405 -2.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1752 -3.0181 -2.0066 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 -4.0107 -2.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2166 -3.9868 -4.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4070 -5.1180 -2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7378 -5.7480 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8118 -4.5495 -2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5429 -5.3827 -1.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6493 -4.4430 -3.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8008 -3.4429 -3.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8600 -3.5117 -4.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7696 -4.7329 -4.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6308 -2.1649 -4.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6976 -2.2745 -5.3297 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1774 -1.5489 -3.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3865 -2.2155 -2.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5530 -0.4692 -2.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7725 0.3712 -1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6050 1.8537 -1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1970 0.2787 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7491 -0.0708 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9529 0.6762 1.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2286 -0.1797 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3818 -0.9559 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0053 -0.2461 1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6157 0.3948 1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0201 -1.2492 2.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5510 1.0218 -1.0705 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5515 2.2524 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2011 2.5403 0.5239 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6681 3.2330 -1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4720 4.4474 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5957 5.5674 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9108 5.2763 -2.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4890 6.8093 -1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5109 5.8627 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4389 6.9597 0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5090 4.7557 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6361 4.3794 1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1002 5.1741 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6768 3.9979 -0.4892 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7087 6.1352 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5110 5.4438 1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6958 6.9416 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2991 -0.6231 -2.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3587 -0.8884 -3.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5050 0.4916 -3.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2299 -2.5125 -2.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1747 -2.0130 -3.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4833 -1.6958 -3.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2125 -1.1278 -4.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2834 -1.8389 -1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6732 -0.5413 -1.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5126 -2.8031 -1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7931 -2.1976 -2.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2153 -4.1273 -2.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1071 -5.3557 -2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7629 -6.5211 -2.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3040 -5.6651 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7643 -7.0139 -0.4553 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0716 -5.4198 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7563 -5.9359 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2317 -6.0353 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2515 -7.4685 1.6630 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4725 -5.6071 2.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5851 -4.1033 2.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6801 -3.8327 3.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7127 -2.3558 4.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7121 -2.1229 5.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3054 -1.8967 4.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3159 -2.2150 3.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3250 -3.6284 3.2835 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7581 -0.3798 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4758 -1.3132 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0911 -2.0126 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8907 -0.6528 4.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1981 -3.5287 4.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4320 -2.6383 6.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3207 -0.3494 7.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0931 1.4107 6.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1869 -0.5899 4.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 0.4985 5.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5518 1.5903 3.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0991 2.4620 4.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8387 0.8357 2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7776 1.2730 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1260 2.6149 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2853 2.8262 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0572 2.7419 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 2.0223 -3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2931 3.7787 -3.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 1.8847 -2.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1282 3.2869 -5.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3647 -2.0920 -3.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4188 -1.9816 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4097 -4.1932 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0034 -4.0690 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6729 -4.2866 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2058 -0.4224 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5295 -1.5257 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8045 -2.0534 -3.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4061 -3.0767 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4805 -5.9091 -3.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2466 -6.6745 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6925 -5.9970 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 -5.0784 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7389 -3.5600 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1695 -5.2771 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0331 -4.1055 -4.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0417 -5.4333 -3.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2845 -3.5867 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3535 -2.4428 -3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3447 -3.6635 -5.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2255 -4.7515 -3.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0038964 (poecillastrin A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 4.351 -1.382 1.543 0.00 0.00 C+0 HETATM 2 O UNK 0 3.956 -1.980 2.765 0.00 0.00 O+0 HETATM 3 C UNK 0 4.865 -1.734 3.855 0.00 0.00 C+0 HETATM 4 C UNK 0 4.255 -2.447 5.033 0.00 0.00 C+0 HETATM 5 C UNK 0 3.794 -1.938 6.186 0.00 0.00 C+0 HETATM 6 C UNK 0 3.759 -0.557 6.600 0.00 0.00 C+0 HETATM 7 C UNK 0 3.043 0.441 6.058 0.00 0.00 C+0 HETATM 8 C UNK 0 2.135 0.383 4.858 0.00 0.00 C+0 HETATM 9 C UNK 0 2.463 1.510 3.867 0.00 0.00 C+0 HETATM 10 C UNK 0 1.830 1.288 2.517 0.00 0.00 C+0 HETATM 11 C UNK 0 2.362 1.559 1.313 0.00 0.00 C+0 HETATM 12 C UNK 0 3.635 2.210 1.089 0.00 0.00 C+0 HETATM 13 C UNK 0 4.300 2.368 -0.066 0.00 0.00 C+0 HETATM 14 C UNK 0 3.926 1.901 -1.416 0.00 0.00 C+0 HETATM 15 O UNK 0 4.756 1.348 -2.128 0.00 0.00 O+0 HETATM 16 N UNK 0 2.659 2.203 -1.818 0.00 0.00 N+0 HETATM 17 C UNK 0 2.172 1.839 -3.156 0.00 0.00 C+0 HETATM 18 C UNK 0 0.979 2.728 -3.551 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.066 2.644 -2.564 0.00 0.00 O+0 HETATM 20 C UNK 0 0.462 2.461 -4.970 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.635 1.965 -5.198 0.00 0.00 O+0 HETATM 22 O UNK 0 1.294 2.857 -5.957 0.00 0.00 O+0 HETATM 23 C UNK 0 1.832 0.350 -3.337 0.00 0.00 C+0 HETATM 24 O UNK 0 1.425 -0.107 -4.399 0.00 0.00 O+0 HETATM 25 O UNK 0 2.031 -0.394 -2.215 0.00 0.00 O+0 HETATM 26 C UNK 0 1.843 -1.829 -2.340 0.00 0.00 C+0 HETATM 27 C UNK 0 0.923 -2.269 -1.170 0.00 0.00 C+0 HETATM 28 C UNK 0 0.736 -3.788 -1.107 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.425 -1.496 -1.188 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.134 -1.750 0.045 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.384 -1.841 -2.371 0.00 0.00 C+0 HETATM 32 N UNK 0 -2.175 -3.018 -2.007 0.00 0.00 N+0 HETATM 33 C UNK 0 -2.533 -4.011 -2.883 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.217 -3.987 -4.069 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.407 -5.118 -2.300 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.738 -5.748 -1.077 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.812 -4.550 -2.018 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.543 -5.383 -1.116 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.649 -4.443 -3.307 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.801 -3.443 -3.133 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.860 -3.512 -4.253 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.770 -4.733 -4.066 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.631 -2.165 -4.392 0.00 0.00 C+0 HETATM 44 O UNK 0 -9.698 -2.275 -5.330 0.00 0.00 O+0 HETATM 45 C UNK 0 -9.177 -1.549 -3.107 0.00 0.00 C+0 HETATM 46 C UNK 0 -10.386 -2.216 -2.513 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.553 -0.469 -2.579 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.773 0.371 -1.313 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.605 1.854 -1.719 0.00 0.00 C+0 HETATM 50 C UNK 0 -10.197 0.279 -0.716 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.749 -0.071 -0.194 0.00 0.00 C+0 HETATM 52 O UNK 0 -7.953 0.676 1.006 0.00 0.00 O+0 HETATM 53 C UNK 0 -6.229 -0.180 -0.578 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.382 -0.956 0.469 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.005 -0.246 1.786 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.616 0.395 1.712 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.020 -1.249 2.946 0.00 0.00 C+0 HETATM 58 N UNK 0 -5.551 1.022 -1.071 0.00 0.00 N+0 HETATM 59 C UNK 0 -5.551 2.252 -0.471 0.00 0.00 C+0 HETATM 60 O UNK 0 -6.201 2.540 0.524 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.668 3.233 -1.158 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.472 4.447 -0.616 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.596 5.567 -1.153 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.911 5.276 -2.499 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.489 6.809 -1.339 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.511 5.863 -0.084 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.439 6.960 0.477 0.00 0.00 O+0 HETATM 68 C UNK 0 -1.509 4.756 0.262 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.636 4.379 1.732 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.100 5.174 -0.218 0.00 0.00 C+0 HETATM 71 O UNK 0 0.677 3.998 -0.489 0.00 0.00 O+0 HETATM 72 C UNK 0 0.709 6.135 0.690 0.00 0.00 C+0 HETATM 73 C UNK 0 1.511 5.444 1.797 0.00 0.00 C+0 HETATM 74 C UNK 0 1.696 6.942 -0.170 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.299 -0.623 -2.678 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.359 -0.888 -3.743 0.00 0.00 C+0 HETATM 77 O UNK 0 -1.505 0.492 -3.112 0.00 0.00 O+0 HETATM 78 C UNK 0 3.230 -2.513 -2.299 0.00 0.00 C+0 HETATM 79 C UNK 0 4.175 -2.013 -3.367 0.00 0.00 C+0 HETATM 80 C UNK 0 5.483 -1.696 -3.241 0.00 0.00 C+0 HETATM 81 C UNK 0 6.213 -1.128 -4.433 0.00 0.00 C+0 HETATM 82 C UNK 0 6.283 -1.839 -1.952 0.00 0.00 C+0 HETATM 83 O UNK 0 6.673 -0.541 -1.498 0.00 0.00 O+0 HETATM 84 C UNK 0 7.513 -2.803 -1.940 0.00 0.00 C+0 HETATM 85 C UNK 0 8.793 -2.198 -2.529 0.00 0.00 C+0 HETATM 86 C UNK 0 7.215 -4.127 -2.616 0.00 0.00 C+0 HETATM 87 C UNK 0 7.107 -5.356 -2.068 0.00 0.00 C+0 HETATM 88 C UNK 0 6.763 -6.521 -2.971 0.00 0.00 C+0 HETATM 89 C UNK 0 7.304 -5.665 -0.591 0.00 0.00 C+0 HETATM 90 O UNK 0 7.764 -7.014 -0.455 0.00 0.00 O+0 HETATM 91 C UNK 0 6.072 -5.420 0.325 0.00 0.00 C+0 HETATM 92 C UNK 0 4.756 -5.936 -0.283 0.00 0.00 C+0 HETATM 93 C UNK 0 6.232 -6.035 1.743 0.00 0.00 C+0 HETATM 94 O UNK 0 6.252 -7.468 1.663 0.00 0.00 O+0 HETATM 95 C UNK 0 7.473 -5.607 2.539 0.00 0.00 C+0 HETATM 96 C UNK 0 7.585 -4.103 2.811 0.00 0.00 C+0 HETATM 97 C UNK 0 8.680 -3.833 3.853 0.00 0.00 C+0 HETATM 98 C UNK 0 8.713 -2.356 4.265 0.00 0.00 C+0 HETATM 99 C UNK 0 9.712 -2.123 5.395 0.00 0.00 C+0 HETATM 100 C UNK 0 7.305 -1.897 4.671 0.00 0.00 C+0 HETATM 101 C UNK 0 6.316 -2.215 3.546 0.00 0.00 C+0 HETATM 102 O UNK 0 6.325 -3.628 3.284 0.00 0.00 O+0 HETATM 103 H UNK 0 4.758 -0.380 1.699 0.00 0.00 H+0 HETATM 104 H UNK 0 3.476 -1.313 0.895 0.00 0.00 H+0 HETATM 105 H UNK 0 5.091 -2.013 1.046 0.00 0.00 H+0 HETATM 106 H UNK 0 4.891 -0.653 4.031 0.00 0.00 H+0 HETATM 107 H UNK 0 4.198 -3.529 4.909 0.00 0.00 H+0 HETATM 108 H UNK 0 3.432 -2.638 6.939 0.00 0.00 H+0 HETATM 109 H UNK 0 4.321 -0.349 7.511 0.00 0.00 H+0 HETATM 110 H UNK 0 3.093 1.411 6.552 0.00 0.00 H+0 HETATM 111 H UNK 0 2.187 -0.590 4.360 0.00 0.00 H+0 HETATM 112 H UNK 0 1.099 0.499 5.202 0.00 0.00 H+0 HETATM 113 H UNK 0 3.552 1.590 3.774 0.00 0.00 H+0 HETATM 114 H UNK 0 2.099 2.462 4.271 0.00 0.00 H+0 HETATM 115 H UNK 0 0.839 0.836 2.537 0.00 0.00 H+0 HETATM 116 H UNK 0 1.778 1.273 0.443 0.00 0.00 H+0 HETATM 117 H UNK 0 4.126 2.615 1.972 0.00 0.00 H+0 HETATM 118 H UNK 0 5.285 2.826 -0.040 0.00 0.00 H+0 HETATM 119 H UNK 0 2.057 2.742 -1.192 0.00 0.00 H+0 HETATM 120 H UNK 0 3.003 2.022 -3.850 0.00 0.00 H+0 HETATM 121 H UNK 0 1.293 3.779 -3.529 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.645 1.885 -2.824 0.00 0.00 H+0 HETATM 123 H UNK 0 2.128 3.287 -5.690 0.00 0.00 H+0 HETATM 124 H UNK 0 1.365 -2.092 -3.290 0.00 0.00 H+0 HETATM 125 H UNK 0 1.419 -1.982 -0.232 0.00 0.00 H+0 HETATM 126 H UNK 0 0.410 -4.193 -2.070 0.00 0.00 H+0 HETATM 127 H UNK 0 0.003 -4.069 -0.344 0.00 0.00 H+0 HETATM 128 H UNK 0 1.673 -4.287 -0.837 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.206 -0.422 -1.185 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.530 -1.526 0.777 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.805 -2.053 -3.275 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.406 -3.077 -1.019 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.481 -5.909 -3.059 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.247 -6.675 -0.791 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.692 -5.997 -1.290 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.751 -5.078 -0.211 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.739 -3.560 -1.551 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.170 -5.277 -0.224 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.033 -4.106 -4.148 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.042 -5.433 -3.563 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.285 -3.587 -2.159 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.354 -2.443 -3.120 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.345 -3.664 -5.212 0.00 0.00 H+0 HETATM 144 H UNK 0 -9.226 -4.752 -3.072 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.202 -5.662 -4.179 0.00 0.00 H+0 HETATM 146 H UNK 0 -9.569 -4.758 -4.814 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.926 -1.453 -4.844 0.00 0.00 H+0 HETATM 148 H UNK 0 -9.320 -2.616 -6.157 0.00 0.00 H+0 HETATM 149 H UNK 0 -10.153 -2.636 -1.531 0.00 0.00 H+0 HETATM 150 H UNK 0 -10.753 -3.037 -3.135 0.00 0.00 H+0 HETATM 151 H UNK 0 -11.224 -1.518 -2.434 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.690 -0.111 -3.145 0.00 0.00 H+0 HETATM 153 H UNK 0 -8.648 2.519 -0.850 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.665 2.042 -2.245 0.00 0.00 H+0 HETATM 155 H UNK 0 -9.406 2.163 -2.402 0.00 0.00 H+0 HETATM 156 H UNK 0 -10.963 0.490 -1.470 0.00 0.00 H+0 HETATM 157 H UNK 0 -10.396 -0.704 -0.278 0.00 0.00 H+0 HETATM 158 H UNK 0 -10.340 1.012 0.088 0.00 0.00 H+0 HETATM 159 H UNK 0 -8.045 -1.095 0.077 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.440 1.511 0.927 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.202 -0.838 -1.454 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.458 -1.291 -0.023 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.931 -1.879 0.698 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.731 0.532 2.030 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.518 1.075 0.864 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.835 -0.366 1.618 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.409 0.969 2.622 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.316 -2.071 2.771 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.020 -1.679 3.074 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.746 -0.761 3.887 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.983 0.900 -1.897 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.196 2.930 -2.083 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.984 4.680 0.322 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.285 4.379 -2.464 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.646 5.135 -3.299 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.257 6.107 -2.792 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.904 7.670 -1.686 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.972 7.106 -0.400 0.00 0.00 H+0 HETATM 179 H UNK 0 -5.280 6.625 -2.076 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.795 3.857 -0.297 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.658 4.052 1.957 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.965 3.553 1.984 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.426 5.226 2.393 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.226 5.665 -1.192 0.00 0.00 H+0 HETATM 185 H UNK 0 0.162 3.485 -1.153 0.00 0.00 H+0 HETATM 186 H UNK 0 0.028 6.858 1.152 0.00 0.00 H+0 HETATM 187 H UNK 0 2.304 4.816 1.382 0.00 0.00 H+0 HETATM 188 H UNK 0 1.992 6.191 2.439 0.00 0.00 H+0 HETATM 189 H UNK 0 0.888 4.821 2.441 0.00 0.00 H+0 HETATM 190 H UNK 0 1.163 7.526 -0.929 0.00 0.00 H+0 HETATM 191 H UNK 0 2.266 7.645 0.447 0.00 0.00 H+0 HETATM 192 H UNK 0 2.408 6.286 -0.683 0.00 0.00 H+0 HETATM 193 H UNK 0 -2.806 -0.309 -1.759 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.894 0.036 -3.986 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.901 -1.240 -4.674 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.091 -1.626 -3.409 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.377 0.403 -4.087 0.00 0.00 H+0 HETATM 198 H UNK 0 3.647 -2.363 -1.301 0.00 0.00 H+0 HETATM 199 H UNK 0 3.111 -3.591 -2.451 0.00 0.00 H+0 HETATM 200 H UNK 0 3.712 -1.900 -4.349 0.00 0.00 H+0 HETATM 201 H UNK 0 5.521 -0.802 -5.219 0.00 0.00 H+0 HETATM 202 H UNK 0 6.876 -1.876 -4.875 0.00 0.00 H+0 HETATM 203 H UNK 0 6.803 -0.251 -4.150 0.00 0.00 H+0 HETATM 204 H UNK 0 5.627 -2.223 -1.169 0.00 0.00 H+0 HETATM 205 H UNK 0 5.977 0.087 -1.792 0.00 0.00 H+0 HETATM 206 H UNK 0 7.746 -2.973 -0.882 0.00 0.00 H+0 HETATM 207 H UNK 0 9.056 -1.261 -2.027 0.00 0.00 H+0 HETATM 208 H UNK 0 8.711 -1.998 -3.600 0.00 0.00 H+0 HETATM 209 H UNK 0 9.637 -2.884 -2.392 0.00 0.00 H+0 HETATM 210 H UNK 0 7.057 -4.042 -3.693 0.00 0.00 H+0 HETATM 211 H UNK 0 5.919 -7.093 -2.576 0.00 0.00 H+0 HETATM 212 H UNK 0 7.621 -7.193 -3.074 0.00 0.00 H+0 HETATM 213 H UNK 0 6.483 -6.195 -3.979 0.00 0.00 H+0 HETATM 214 H UNK 0 8.129 -5.050 -0.213 0.00 0.00 H+0 HETATM 215 H UNK 0 8.576 -7.080 -0.990 0.00 0.00 H+0 HETATM 216 H UNK 0 5.954 -4.334 0.435 0.00 0.00 H+0 HETATM 217 H UNK 0 4.515 -5.413 -1.214 0.00 0.00 H+0 HETATM 218 H UNK 0 3.920 -5.759 0.403 0.00 0.00 H+0 HETATM 219 H UNK 0 4.797 -7.010 -0.490 0.00 0.00 H+0 HETATM 220 H UNK 0 5.341 -5.787 2.333 0.00 0.00 H+0 HETATM 221 H UNK 0 6.866 -7.689 0.930 0.00 0.00 H+0 HETATM 222 H UNK 0 7.428 -6.142 3.499 0.00 0.00 H+0 HETATM 223 H UNK 0 8.388 -5.971 2.057 0.00 0.00 H+0 HETATM 224 H UNK 0 7.825 -3.584 1.875 0.00 0.00 H+0 HETATM 225 H UNK 0 8.485 -4.438 4.748 0.00 0.00 H+0 HETATM 226 H UNK 0 9.657 -4.139 3.461 0.00 0.00 H+0 HETATM 227 H UNK 0 9.036 -1.762 3.400 0.00 0.00 H+0 HETATM 228 H UNK 0 9.752 -1.062 5.665 0.00 0.00 H+0 HETATM 229 H UNK 0 9.441 -2.690 6.292 0.00 0.00 H+0 HETATM 230 H UNK 0 10.718 -2.430 5.092 0.00 0.00 H+0 HETATM 231 H UNK 0 7.014 -2.419 5.590 0.00 0.00 H+0 HETATM 232 H UNK 0 7.306 -0.822 4.884 0.00 0.00 H+0 HETATM 233 H UNK 0 6.658 -1.709 2.635 0.00 0.00 H+0 CONECT 1 2 103 104 105 CONECT 2 1 3 CONECT 3 4 101 2 106 CONECT 4 3 5 107 CONECT 5 4 6 108 CONECT 6 5 7 109 CONECT 7 6 8 110 CONECT 8 7 9 111 112 CONECT 9 8 10 113 114 CONECT 10 9 11 115 CONECT 11 10 12 116 CONECT 12 11 13 117 CONECT 13 12 14 118 CONECT 14 13 16 15 CONECT 15 14 CONECT 16 14 17 119 CONECT 17 16 23 18 120 CONECT 18 17 19 20 121 CONECT 19 18 122 CONECT 20 18 22 21 CONECT 21 20 CONECT 22 20 123 CONECT 23 17 24 25 CONECT 24 23 CONECT 25 26 23 CONECT 26 78 27 25 124 CONECT 27 26 29 28 125 CONECT 28 27 126 127 128 CONECT 29 27 31 30 129 CONECT 30 29 130 CONECT 31 29 75 32 131 CONECT 32 31 33 132 CONECT 33 32 35 34 CONECT 34 33 CONECT 35 33 37 36 133 CONECT 36 35 134 135 136 CONECT 37 35 39 38 137 CONECT 38 37 138 CONECT 39 37 40 139 140 CONECT 40 39 41 141 142 CONECT 41 43 40 42 143 CONECT 42 41 144 145 146 CONECT 43 45 41 44 147 CONECT 44 43 148 CONECT 45 47 43 46 CONECT 46 45 149 150 151 CONECT 47 48 45 152 CONECT 48 47 49 50 51 CONECT 49 48 153 154 155 CONECT 50 48 156 157 158 CONECT 51 52 53 48 159 CONECT 52 51 160 CONECT 53 58 54 51 161 CONECT 54 53 55 162 163 CONECT 55 54 56 57 164 CONECT 56 55 165 166 167 CONECT 57 55 168 169 170 CONECT 58 59 53 171 CONECT 59 61 58 60 CONECT 60 59 CONECT 61 62 59 172 CONECT 62 63 61 173 CONECT 63 62 66 64 65 CONECT 64 63 174 175 176 CONECT 65 63 177 178 179 CONECT 66 68 63 67 CONECT 67 66 CONECT 68 70 66 69 180 CONECT 69 68 181 182 183 CONECT 70 68 72 71 184 CONECT 71 70 185 CONECT 72 70 74 73 186 CONECT 73 72 187 188 189 CONECT 74 72 190 191 192 CONECT 75 31 76 77 193 CONECT 76 75 194 195 196 CONECT 77 75 197 CONECT 78 79 26 198 199 CONECT 79 80 78 200 CONECT 80 82 79 81 CONECT 81 80 201 202 203 CONECT 82 84 80 83 204 CONECT 83 82 205 CONECT 84 86 82 85 206 CONECT 85 84 207 208 209 CONECT 86 87 84 210 CONECT 87 89 86 88 CONECT 88 87 211 212 213 CONECT 89 91 87 90 214 CONECT 90 89 215 CONECT 91 89 92 93 216 CONECT 92 91 217 218 219 CONECT 93 94 95 91 220 CONECT 94 93 221 CONECT 95 96 93 222 223 CONECT 96 102 97 95 224 CONECT 97 98 96 225 226 CONECT 98 100 97 99 227 CONECT 99 98 228 229 230 CONECT 100 98 101 231 232 CONECT 101 100 102 3 233 CONECT 102 101 96 CONECT 103 1 CONECT 104 1 CONECT 105 1 CONECT 106 3 CONECT 107 4 CONECT 108 5 CONECT 109 6 CONECT 110 7 CONECT 111 8 CONECT 112 8 CONECT 113 9 CONECT 114 9 CONECT 115 10 CONECT 116 11 CONECT 117 12 CONECT 118 13 CONECT 119 16 CONECT 120 17 CONECT 121 18 CONECT 122 19 CONECT 123 22 CONECT 124 26 CONECT 125 27 CONECT 126 28 CONECT 127 28 CONECT 128 28 CONECT 129 29 CONECT 130 30 CONECT 131 31 CONECT 132 32 CONECT 133 35 CONECT 134 36 CONECT 135 36 CONECT 136 36 CONECT 137 37 CONECT 138 38 CONECT 139 39 CONECT 140 39 CONECT 141 40 CONECT 142 40 CONECT 143 41 CONECT 144 42 CONECT 145 42 CONECT 146 42 CONECT 147 43 CONECT 148 44 CONECT 149 46 CONECT 150 46 CONECT 151 46 CONECT 152 47 CONECT 153 49 CONECT 154 49 CONECT 155 49 CONECT 156 50 CONECT 157 50 CONECT 158 50 CONECT 159 51 CONECT 160 52 CONECT 161 53 CONECT 162 54 CONECT 163 54 CONECT 164 55 CONECT 165 56 CONECT 166 56 CONECT 167 56 CONECT 168 57 CONECT 169 57 CONECT 170 57 CONECT 171 58 CONECT 172 61 CONECT 173 62 CONECT 174 64 CONECT 175 64 CONECT 176 64 CONECT 177 65 CONECT 178 65 CONECT 179 65 CONECT 180 68 CONECT 181 69 CONECT 182 69 CONECT 183 69 CONECT 184 70 CONECT 185 71 CONECT 186 72 CONECT 187 73 CONECT 188 73 CONECT 189 73 CONECT 190 74 CONECT 191 74 CONECT 192 74 CONECT 193 75 CONECT 194 76 CONECT 195 76 CONECT 196 76 CONECT 197 77 CONECT 198 78 CONECT 199 78 CONECT 200 79 CONECT 201 81 CONECT 202 81 CONECT 203 81 CONECT 204 82 CONECT 205 83 CONECT 206 84 CONECT 207 85 CONECT 208 85 CONECT 209 85 CONECT 210 86 CONECT 211 88 CONECT 212 88 CONECT 213 88 CONECT 214 89 CONECT 215 90 CONECT 216 91 CONECT 217 92 CONECT 218 92 CONECT 219 92 CONECT 220 93 CONECT 221 94 CONECT 222 95 CONECT 223 95 CONECT 224 96 CONECT 225 97 CONECT 226 97 CONECT 227 98 CONECT 228 99 CONECT 229 99 CONECT 230 99 CONECT 231 100 CONECT 232 100 CONECT 233 101 MASTER 0 0 0 0 0 0 0 0 233 0 468 0 END SMILES for NP0038964 (poecillastrin A)[H]OC(=O)[C@@]([H])(O[H])[C@@]1([H])N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(OC([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C(=C([H])/[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C(=C([H])/C([H])([H])[C@]([H])(OC1=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C(C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0038964 (poecillastrin A)InChI=1S/C79H131N3O20/c1-43(2)37-57(80-64(87)35-36-78(16,17)73(94)54(14)67(88)44(3)4)74(95)79(18,19)42-50(10)69(90)46(6)31-33-58(84)52(12)75(96)82-65(55(15)83)71(92)53(13)60-34-32-47(7)68(89)48(8)40-49(9)70(91)51(11)59(85)41-56-38-45(5)39-62(101-56)61(100-20)29-27-25-23-21-22-24-26-28-30-63(86)81-66(77(99)102-60)72(93)76(97)98/h23-30,32,35-36,40,42-46,48,51-62,65-72,74,83-85,88-93,95H,21-22,31,33-34,37-39,41H2,1-20H3,(H,80,87)(H,81,86)(H,82,96)(H,97,98)/b25-23-,26-24-,29-27-,30-28-,36-35+,47-32-,49-40-,50-42+/t45-,46+,48+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+,65-,66+,67+,68-,69+,70-,71-,72-,74+/m0/s1 3D Structure for NP0038964 (poecillastrin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C79H131N3O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1442.9180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1441.93259 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(1S,3S,4S,5R,6Z,8R,9R,10Z,13S,16R,19Z,21Z,25Z,27Z,29S,30R,32S)-13-[(2R,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3R,6R,7R,8E,11S,12S)-3,7,11-trihydroxy-12-[(2E,6R,7R)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enamido]-2,6,8,10,10,14-hexamethylpentadec-8-enamido]hexan-2-yl]-3,5,9-trihydroxy-29-methoxy-4,6,8,10,32-pentamethyl-15,18-dioxo-14,34-dioxa-17-azabicyclo[28.3.1]tetratriaconta-6,10,19,21,25,27-hexaen-16-yl]-2-hydroxyacetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (S)-[(1S,3S,4S,5R,6Z,8R,9R,10Z,13S,16R,19Z,21Z,25Z,27Z,29S,30R,32S)-13-[(2R,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3R,6R,7R,8E,11S,12S)-3,7,11-trihydroxy-12-[(2E,6R,7R)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enamido]-2,6,8,10,10,14-hexamethylpentadec-8-enamido]hexan-2-yl]-3,5,9-trihydroxy-29-methoxy-4,6,8,10,32-pentamethyl-15,18-dioxo-14,34-dioxa-17-azabicyclo[28.3.1]tetratriaconta-6,10,19,21,25,27-hexaen-16-yl](hydroxy)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]([H])(O[H])[C@@]1([H])N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(OC([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C(=C([H])/[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C(=C([H])/C([H])([H])[C@]([H])(OC1=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C(C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C79H131N3O20/c1-43(2)37-57(80-64(87)35-36-78(16,17)73(94)54(14)67(88)44(3)4)74(95)79(18,19)42-50(10)69(90)46(6)31-33-58(84)52(12)75(96)82-65(55(15)83)71(92)53(13)60-34-32-47(7)68(89)48(8)40-49(9)70(91)51(11)59(85)41-56-38-45(5)39-62(101-56)61(100-20)29-27-25-23-21-22-24-26-28-30-63(86)81-66(77(99)102-60)72(93)76(97)98/h23-30,32,35-36,40,42-46,48,51-62,65-72,74,83-85,88-93,95H,21-22,31,33-34,37-39,41H2,1-20H3,(H,80,87)(H,81,86)(H,82,96)(H,97,98)/b25-23-,26-24-,29-27-,30-28-,36-35+,47-32-,49-40-,50-42+/t45-,46+,48+,51-,52-,53-,54+,55-,56-,57-,58+,59-,60-,61-,62+,65-,66+,67+,68-,69+,70-,71-,72-,74+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JXHTVGJTICCGEO-BXDILLKASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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