Showing NP-Card for Moenomycin-B2 (NP0021372)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:37:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021372 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Moenomycin-B2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R)-3-{[hydroxy({[(4S)-5-hydroxy-3-{[(4R)-4-hydroxy-5-{[(4R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-methyl-5-{[(2R,5R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)-C-hydroxycarbonimidoyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-3-[(1-hydroxyethylidene)amino]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-6-(C-hydroxycarbonimidoyl)-4-(C-hydroxycarbonimidoyloxy)oxan-2-yl]oxy})phosphoryl]oxy}-2-{[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraen-1-yl]oxy}propanoic acid belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Moenomycin-B2 is found in Streptomyces. Based on a literature review very few articles have been published on (2R)-3-{[hydroxy({[(4S)-5-hydroxy-3-{[(4R)-4-hydroxy-5-{[(4R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-methyl-5-{[(2R,5R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)-C-hydroxycarbonimidoyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-3-[(1-hydroxyethylidene)amino]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-6-(C-hydroxycarbonimidoyl)-4-(C-hydroxycarbonimidoyloxy)oxan-2-yl]oxy})phosphoryl]oxy}-2-{[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraen-1-yl]oxy}propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021372 (Moenomycin-B2)
Mrv1652307042107593D
214219 0 0 0 0 999 V2000
1.1944 5.5305 -4.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
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94 67 1 0 0 0 0
90 73 1 0 0 0 0
84 79 1 0 0 0 0
1109 1 0 0 0 0
1110 1 0 0 0 0
3111 1 0 0 0 0
3112 1 0 0 0 0
4113 1 0 0 0 0
6114 1 0 0 0 0
6115 1 0 0 0 0
6116 1 0 0 0 0
7117 1 0 0 0 0
7118 1 0 0 0 0
8119 1 0 0 0 0
8120 1 0 0 0 0
9121 1 0 0 0 0
11122 1 0 0 0 0
11123 1 0 0 0 0
11124 1 0 0 0 0
12125 1 0 0 0 0
12126 1 0 0 0 0
12127 1 0 0 0 0
13128 1 0 0 0 0
13129 1 0 0 0 0
14130 1 0 0 0 0
14131 1 0 0 0 0
16132 1 0 0 0 0
16133 1 0 0 0 0
16134 1 0 0 0 0
17135 1 0 0 0 0
17136 1 0 0 0 0
17137 1 0 0 0 0
18138 1 0 0 0 0
19139 1 0 0 0 0
20140 1 0 0 0 0
20141 1 0 0 0 0
21142 1 0 0 0 0
21143 1 0 0 0 0
23144 1 0 0 0 0
23145 1 0 0 0 0
23146 1 0 0 0 0
24147 1 0 0 0 0
25148 1 0 0 0 0
25149 1 0 0 0 0
27150 1 1 0 0 0
28151 1 0 0 0 0
28152 1 0 0 0 0
32153 1 0 0 0 0
34154 1 1 0 0 0
36155 1 1 0 0 0
38156 1 0 0 0 0
38157 1 0 0 0 0
40158 1 6 0 0 0
41159 1 0 0 0 0
42160 1 6 0 0 0
45161 1 0 0 0 0
45162 1 0 0 0 0
47163 1 1 0 0 0
49164 1 1 0 0 0
51165 1 1 0 0 0
52166 1 0 0 0 0
52167 1 0 0 0 0
54168 1 6 0 0 0
56169 1 6 0 0 0
57170 1 0 0 0 0
57171 1 0 0 0 0
58172 1 0 0 0 0
59173 1 1 0 0 0
60174 1 0 0 0 0
61175 1 1 0 0 0
62176 1 0 0 0 0
63177 1 6 0 0 0
64178 1 0 0 0 0
65179 1 1 0 0 0
67180 1 1 0 0 0
69181 1 6 0 0 0
70182 1 0 0 0 0
70183 1 0 0 0 0
70184 1 0 0 0 0
71185 1 6 0 0 0
73186 1 6 0 0 0
75187 1 6 0 0 0
78188 1 0 0 0 0
81189 1 0 0 0 0
82190 1 0 0 0 0
82191 1 0 0 0 0
83192 1 0 0 0 0
83193 1 0 0 0 0
86194 1 1 0 0 0
87195 1 0 0 0 0
88196 1 1 0 0 0
89197 1 0 0 0 0
90198 1 6 0 0 0
91199 1 0 0 0 0
92200 1 6 0 0 0
93201 1 0 0 0 0
94202 1 6 0 0 0
95203 1 0 0 0 0
97204 1 0 0 0 0
97205 1 0 0 0 0
97206 1 0 0 0 0
99207 1 1 0 0 0
100208 1 0 0 0 0
101209 1 1 0 0 0
102210 1 0 0 0 0
104211 1 0 0 0 0
104212 1 0 0 0 0
104213 1 0 0 0 0
108214 1 0 0 0 0
M END
3D MOL for NP0021372 (Moenomycin-B2)
RDKit 3D
214219 0 0 0 0 0 0 0 0999 V2000
1.1944 5.5305 -4.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2043 6.2898 -5.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2670 7.4197 -3.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8342 -3.8602 4.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2434 -4.5185 4.7631 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2503 -4.7769 3.9051 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4860 -4.2381 4.1283 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2766 -4.2310 2.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5734 -5.4703 2.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2989 -5.2110 1.1458 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9055 -5.8484 0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5307 -5.3667 -1.0841 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0210 -6.4079 -2.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9539 -7.2721 -1.5360 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6608 -4.3866 -0.8509 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5045 -4.3038 -1.9729 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5260 -4.7288 0.3365 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7305 -5.2705 -0.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7775 -5.5760 1.3498 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1462 -5.2729 2.6396 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4937 -2.8665 4.7203 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8479 -1.8763 4.0515 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4816 -0.6273 4.0590 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5388 0.2843 4.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1315 1.2359 3.5282 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.9261 0.8751 2.1121 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5681 1.8220 1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9010 2.0132 0.0856 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7896 1.7855 -0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3330 1.9112 -2.2068 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5938 0.5642 -2.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8094 -0.3856 -2.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5895 0.4222 -4.2783 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8071 -0.7425 -5.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5673 0.2920 -7.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0530 -2.1467 -6.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6873 3.1258 -1.3112 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0025 4.2729 -1.9772 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 3.3608 -0.1211 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4541 3.6792 1.0319 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 -0.4905 1.8569 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8081 -1.4450 2.4127 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9416 -0.4209 2.5830 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7573 0.5658 2.2605 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6117 1.6003 1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9464 1.8486 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1579 2.3861 2.7267 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7637 -2.9645 6.0806 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6994 -3.3942 7.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6530 -3.9414 6.0772 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9351 -5.0594 7.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 -5.1610 8.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4672 -6.2711 9.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6391 -4.3136 8.5089 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6693 0.1949 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4628 0.2882 -0.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.7007 5.6266 -3.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5852 4.7325 -5.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6648 4.1720 -7.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3178 7.7764 -3.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3804 6.4150 -2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1486 9.8603 -3.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4115 9.2955 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6841 7.5378 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6467 8.6190 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 3
2 3 1 0
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57170 1 0
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58172 1 0
59173 1 1
60174 1 0
61175 1 1
62176 1 0
63177 1 6
64178 1 0
65179 1 1
67180 1 1
69181 1 6
70182 1 0
70183 1 0
70184 1 0
71185 1 6
73186 1 6
75187 1 6
78188 1 0
81189 1 0
82190 1 0
82191 1 0
83192 1 0
83193 1 0
86194 1 1
87195 1 0
88196 1 1
89197 1 0
90198 1 6
91199 1 0
92200 1 6
93201 1 0
94202 1 6
95203 1 0
97204 1 0
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97206 1 0
99207 1 1
100208 1 0
101209 1 1
102210 1 0
104211 1 0
104212 1 0
104213 1 0
108214 1 0
M END
3D SDF for NP0021372 (Moenomycin-B2)
Mrv1652307042107593D
214219 0 0 0 0 999 V2000
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5.1579 2.3861 2.7267 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.6994 -3.3942 7.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
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86194 1 1 0 0 0
87195 1 0 0 0 0
88196 1 1 0 0 0
89197 1 0 0 0 0
90198 1 6 0 0 0
91199 1 0 0 0 0
92200 1 6 0 0 0
93201 1 0 0 0 0
94202 1 6 0 0 0
95203 1 0 0 0 0
97204 1 0 0 0 0
97205 1 0 0 0 0
97206 1 0 0 0 0
99207 1 1 0 0 0
100208 1 0 0 0 0
101209 1 1 0 0 0
102210 1 0 0 0 0
104211 1 0 0 0 0
104212 1 0 0 0 0
104213 1 0 0 0 0
108214 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021372
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(OC([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[P@@](=O)(O[H])O[C@@]1([H])O[C@@]([H])(C(=O)N([H])[H])[C@]([H])(O[H])[C@]([H])(OC(=O)N([H])[H])[C@@]1([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C(=O)N([H])C4=C(O[H])C([H])([H])C([H])([H])C4=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])N([H])C(=O)C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C68H106N5O34P/c1-29(2)14-13-16-30(3)17-18-32(5)21-24-68(9,10)23-12-11-15-31(4)22-25-95-40(61(90)91)28-97-108(93,94)107-66-58(55(106-67(70)92)52(87)56(103-66)59(69)88)105-63-43(72-35(8)76)46(81)54(39(100-63)27-96-64-50(85)47(82)44(79)38(26-74)99-64)102-62-42(71-34(7)75)45(80)53(33(6)98-62)101-65-51(86)48(83)49(84)57(104-65)60(89)73-41-36(77)19-20-37(41)78/h12,14,17,22-23,33,38-40,42-58,62-66,74,77,79-87H,5,11,13,15-16,18-21,24-28H2,1-4,6-10H3,(H2,69,88)(H2,70,92)(H,71,75)(H,72,76)(H,73,89)(H,90,91)(H,93,94)/b23-12+,30-17+,31-22-/t33-,38-,39+,40-,42-,43+,44+,45-,46-,47+,48+,49-,50-,51-,52-,53-,54-,55+,56-,57-,58-,62+,63-,64-,65-,66-/m1/s1
> <INCHI_KEY>
SHSXEDBTKZLLOJ-YDFBMLCXSA-N
> <FORMULA>
C68H106N5O34P
> <MOLECULAR_WEIGHT>
1568.571
> <EXACT_MASS>
1567.645682511
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
214
> <JCHEM_AVERAGE_POLARIZABILITY>
155.86036742690064
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-[({[(2R,3R,4S,5R,6R)-6-carbamoyl-4-(carbamoyloxy)-3-{[(2R,3S,4R,5S,6S)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxyoxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]-2-{[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraen-1-yl]oxy}propanoic acid
> <ALOGPS_LOGP>
1.34
> <JCHEM_LOGP>
-2.648275508333336
> <ALOGPS_LOGS>
-4.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.5668318293638896
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.581934828963469
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9473494455784186
> <JCHEM_POLAR_SURFACE_AREA>
607.6700000000002
> <JCHEM_REFRACTIVITY>
368.4571
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.89e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-({[(2R,3R,4S,5R,6R)-6-carbamoyl-4-(carbamoyloxy)-3-{[(2R,3S,4R,5S,6S)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxyoxan-2-yl]oxy(hydroxy)phosphoryl}oxy)-2-{[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraen-1-yl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021372 (Moenomycin-B2)
RDKit 3D
214219 0 0 0 0 0 0 0 0999 V2000
1.1944 5.5305 -4.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2043 6.2898 -5.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4044 6.0564 -6.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3172 4.6506 -7.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3793 3.8260 -7.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7199 4.4007 -6.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1496 2.4565 -7.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4380 1.3039 -6.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7835 1.1501 -6.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4997 0.0569 -6.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9705 -1.0578 -7.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8802 -0.0523 -6.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4148 7.3265 -4.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2670 7.4197 -3.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3726 8.3791 -2.0994 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4333 9.7448 -2.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6048 8.4484 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7262 7.8967 -1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9453 7.5921 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1936 7.1083 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9559 5.7337 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0357 5.2560 1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3423 6.0964 2.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7142 4.1794 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5414 3.1971 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1797 1.9931 0.8611 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0276 1.2366 1.6425 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2779 0.5236 2.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0087 -0.2937 3.5304 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -1.1156 4.5854 P 0 0 1 0 0 5 0 0 0 0 0 0
-2.8447 -0.0719 4.8997 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7276 -1.4327 6.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3044 -2.4690 3.8308 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1309 -3.5305 4.6715 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3825 -4.2566 4.7143 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7866 -4.6084 3.4379 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0081 -3.9625 2.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6300 -4.1143 1.7209 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5980 -3.1500 3.7844 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6762 -4.6091 2.4140 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1079 -5.4929 1.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5036 -5.3041 3.1159 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1425 -6.4605 3.7120 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8887 -7.7558 3.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6373 -8.7563 4.1020 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0395 -8.0317 2.5296 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0435 -4.4648 4.3063 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8342 -3.8602 4.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2434 -4.5185 4.7631 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2503 -4.7769 3.9051 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4860 -4.2381 4.1283 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2766 -4.2310 2.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5734 -5.4703 2.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2989 -5.2110 1.1458 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9055 -5.8484 0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5307 -5.3667 -1.0841 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0210 -6.4079 -2.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9539 -7.2721 -1.5360 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6608 -4.3866 -0.8509 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5045 -4.3038 -1.9729 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5260 -4.7288 0.3365 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7305 -5.2705 -0.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7775 -5.5760 1.3498 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1462 -5.2729 2.6396 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4937 -2.8665 4.7203 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8479 -1.8763 4.0515 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4816 -0.6273 4.0590 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5388 0.2843 4.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1315 1.2359 3.5282 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2045 1.7628 4.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 0.8751 2.1121 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5681 1.8220 1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9010 2.0132 0.0856 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7896 1.7855 -0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3330 1.9112 -2.2068 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5938 0.5642 -2.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8094 -0.3856 -2.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5895 0.4222 -4.2783 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8071 -0.7425 -5.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7899 -0.7720 -6.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5673 0.2920 -7.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0530 -2.1467 -6.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9282 -3.0514 -5.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0563 -2.0770 -4.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3380 -2.4584 -3.3756 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1695 2.0823 -2.2511 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4850 2.4755 -3.5543 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6873 3.1258 -1.3112 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0025 4.2729 -1.9772 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 3.3608 -0.1211 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4541 3.6792 1.0319 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 -0.4905 1.8569 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8081 -1.4450 2.4127 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9416 -0.4209 2.5830 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7573 0.5658 2.2605 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6117 1.6003 1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9464 1.8486 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1579 2.3861 2.7267 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7637 -2.9645 6.0806 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6994 -3.3942 7.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6530 -3.9414 6.0772 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9351 -5.0594 7.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 -5.1610 8.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4672 -6.2711 9.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6391 -4.3136 8.5089 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6693 0.1949 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4628 0.2882 -0.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4564 -0.8253 1.1751 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7007 5.6266 -3.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5852 4.7325 -5.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3339 6.5682 -6.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3969 6.5758 -7.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6648 4.1720 -7.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7091 5.4611 -6.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1998 4.4842 -8.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4362 3.8120 -6.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7296 2.3898 -8.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0791 2.3314 -8.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1819 0.3254 -7.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6593 1.2904 -5.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2679 1.8791 -5.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6212 -0.7867 -8.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0549 -1.4532 -6.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7381 -1.8568 -7.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4288 0.8425 -6.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7794 0.0862 -4.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3640 -1.0034 -6.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2548 8.3005 -4.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5005 7.1878 -4.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 7.7764 -3.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3804 6.4150 -2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0262 10.4771 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1486 9.8603 -3.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4801 10.0929 -2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4115 9.2955 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6841 7.5378 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6467 8.6190 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5065 7.8204 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1098 7.7120 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9511 6.9489 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6052 7.8314 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0350 5.8448 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6277 5.0155 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1864 5.6187 3.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6993 7.0641 2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4196 6.2295 3.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5019 3.9342 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5962 3.0597 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8443 3.4981 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8892 1.8240 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 1.3306 3.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4423 -0.0377 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6893 -1.5196 5.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0420 -3.1779 5.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0651 -5.7155 3.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4683 -5.0236 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2242 -3.4323 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4484 -3.6872 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4068 -6.3641 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 -5.5362 2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6353 -8.8850 3.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1604 -9.3435 4.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8824 -5.2201 5.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2447 -5.5169 5.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0952 -4.8940 4.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7150 -3.6796 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2373 -3.6453 2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3434 -4.1002 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7371 -4.8038 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1654 -6.9200 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5077 -5.8329 -2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4773 -8.0302 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2271 -3.3767 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4696 -3.3881 -2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7769 -3.7685 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1087 -4.6204 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9067 -6.6289 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5638 -4.3701 2.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5291 -2.5339 5.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4129 -0.6509 4.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 2.1610 3.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0492 2.7999 4.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0270 1.6714 3.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4739 1.1796 5.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0975 0.7179 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0536 1.2889 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8094 2.7233 -2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3905 1.3398 -4.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2836 0.1134 -8.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3836 -2.4142 -7.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1176 -2.2061 -7.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9744 -3.5972 -5.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7596 -3.7617 -5.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6675 1.0749 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9748 4.2965 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9837 4.1549 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 2.9748 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7041 -0.6960 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4766 -1.4239 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9521 0.8656 3.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5634 2.8644 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0202 1.7525 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 1.1615 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4855 -1.9245 6.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2454 -3.3927 6.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6444 -5.7747 6.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8129 -7.1557 8.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4538 -6.5824 9.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0090 -0.7967 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 10 2 3
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18 19 2 0
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104213 1 0
108214 1 0
M END
PDB for NP0021372 (Moenomycin-B2)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 1.194 5.531 -4.874 0.00 0.00 C+0 HETATM 2 C UNK 0 0.204 6.290 -5.266 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.404 6.056 -6.623 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.317 4.651 -7.016 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.379 3.826 -7.203 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.720 4.401 -6.999 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.150 2.457 -7.684 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.438 1.304 -6.826 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.784 1.150 -6.327 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.500 0.057 -6.584 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.970 -1.058 -7.387 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.880 -0.052 -6.038 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.415 7.327 -4.404 0.00 0.00 C+0 HETATM 14 C UNK 0 0.267 7.420 -3.084 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.373 8.379 -2.099 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.433 9.745 -2.694 0.00 0.00 C+0 HETATM 17 C UNK 0 0.605 8.448 -0.932 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.726 7.897 -1.631 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.945 7.592 -0.393 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.194 7.108 0.224 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.956 5.734 0.830 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.036 5.256 1.659 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.342 6.096 2.932 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.714 4.179 1.480 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.541 3.197 0.362 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.180 1.993 0.861 0.00 0.00 O+0 HETATM 27 C UNK 0 -5.028 1.237 1.643 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.278 0.524 2.700 0.00 0.00 C+0 HETATM 29 O UNK 0 -5.009 -0.294 3.530 0.00 0.00 O+0 HETATM 30 P UNK 0 -3.897 -1.116 4.585 0.00 0.00 P+0 HETATM 31 O UNK 0 -2.845 -0.072 4.900 0.00 0.00 O+0 HETATM 32 O UNK 0 -4.728 -1.433 6.020 0.00 0.00 O+0 HETATM 33 O UNK 0 -3.304 -2.469 3.831 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.131 -3.531 4.672 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.383 -4.257 4.714 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.787 -4.608 3.438 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.008 -3.962 2.964 0.00 0.00 C+0 HETATM 38 N UNK 0 -6.630 -4.114 1.721 0.00 0.00 N+0 HETATM 39 O UNK 0 -6.598 -3.150 3.784 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.676 -4.609 2.414 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.108 -5.493 1.412 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.504 -5.304 3.116 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.143 -6.460 3.712 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.889 -7.756 3.395 0.00 0.00 C+0 HETATM 45 N UNK 0 -3.637 -8.756 4.102 0.00 0.00 N+0 HETATM 46 O UNK 0 -2.039 -8.032 2.530 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.043 -4.465 4.306 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.834 -3.860 4.136 0.00 0.00 O+0 HETATM 49 C UNK 0 0.243 -4.519 4.763 0.00 0.00 C+0 HETATM 50 O UNK 0 1.250 -4.777 3.905 0.00 0.00 O+0 HETATM 51 C UNK 0 2.486 -4.238 4.128 0.00 0.00 C+0 HETATM 52 C UNK 0 3.277 -4.231 2.847 0.00 0.00 C+0 HETATM 53 O UNK 0 3.573 -5.470 2.307 0.00 0.00 O+0 HETATM 54 C UNK 0 4.299 -5.211 1.146 0.00 0.00 C+0 HETATM 55 O UNK 0 3.906 -5.848 0.020 0.00 0.00 O+0 HETATM 56 C UNK 0 4.531 -5.367 -1.084 0.00 0.00 C+0 HETATM 57 C UNK 0 5.021 -6.408 -2.073 0.00 0.00 C+0 HETATM 58 O UNK 0 5.954 -7.272 -1.536 0.00 0.00 O+0 HETATM 59 C UNK 0 5.661 -4.387 -0.851 0.00 0.00 C+0 HETATM 60 O UNK 0 6.505 -4.304 -1.973 0.00 0.00 O+0 HETATM 61 C UNK 0 6.526 -4.729 0.337 0.00 0.00 C+0 HETATM 62 O UNK 0 7.731 -5.271 -0.063 0.00 0.00 O+0 HETATM 63 C UNK 0 5.777 -5.576 1.350 0.00 0.00 C+0 HETATM 64 O UNK 0 6.146 -5.273 2.640 0.00 0.00 O+0 HETATM 65 C UNK 0 2.494 -2.866 4.720 0.00 0.00 C+0 HETATM 66 O UNK 0 1.848 -1.876 4.051 0.00 0.00 O+0 HETATM 67 C UNK 0 2.482 -0.627 4.059 0.00 0.00 C+0 HETATM 68 O UNK 0 1.539 0.284 4.407 0.00 0.00 O+0 HETATM 69 C UNK 0 1.131 1.236 3.528 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.205 1.763 4.097 0.00 0.00 C+0 HETATM 71 C UNK 0 0.926 0.875 2.112 0.00 0.00 C+0 HETATM 72 O UNK 0 1.568 1.822 1.296 0.00 0.00 O+0 HETATM 73 C UNK 0 0.901 2.013 0.086 0.00 0.00 C+0 HETATM 74 O UNK 0 1.790 1.786 -0.939 0.00 0.00 O+0 HETATM 75 C UNK 0 1.333 1.911 -2.207 0.00 0.00 C+0 HETATM 76 C UNK 0 1.594 0.564 -2.876 0.00 0.00 C+0 HETATM 77 O UNK 0 1.809 -0.386 -2.135 0.00 0.00 O+0 HETATM 78 N UNK 0 1.589 0.422 -4.278 0.00 0.00 N+0 HETATM 79 C UNK 0 1.807 -0.743 -5.005 0.00 0.00 C+0 HETATM 80 C UNK 0 1.790 -0.772 -6.352 0.00 0.00 C+0 HETATM 81 O UNK 0 1.567 0.292 -7.211 0.00 0.00 O+0 HETATM 82 C UNK 0 2.053 -2.147 -6.841 0.00 0.00 C+0 HETATM 83 C UNK 0 1.928 -3.051 -5.661 0.00 0.00 C+0 HETATM 84 C UNK 0 2.056 -2.077 -4.517 0.00 0.00 C+0 HETATM 85 O UNK 0 2.338 -2.458 -3.376 0.00 0.00 O+0 HETATM 86 C UNK 0 -0.170 2.082 -2.251 0.00 0.00 C+0 HETATM 87 O UNK 0 -0.485 2.475 -3.554 0.00 0.00 O+0 HETATM 88 C UNK 0 -0.687 3.126 -1.311 0.00 0.00 C+0 HETATM 89 O UNK 0 -1.002 4.273 -1.977 0.00 0.00 O+0 HETATM 90 C UNK 0 0.274 3.361 -0.121 0.00 0.00 C+0 HETATM 91 O UNK 0 -0.454 3.679 1.032 0.00 0.00 O+0 HETATM 92 C UNK 0 1.617 -0.491 1.857 0.00 0.00 C+0 HETATM 93 O UNK 0 0.808 -1.445 2.413 0.00 0.00 O+0 HETATM 94 C UNK 0 2.942 -0.421 2.583 0.00 0.00 C+0 HETATM 95 N UNK 0 3.757 0.566 2.260 0.00 0.00 N+0 HETATM 96 C UNK 0 4.612 1.600 1.939 0.00 0.00 C+0 HETATM 97 C UNK 0 4.946 1.849 0.462 0.00 0.00 C+0 HETATM 98 O UNK 0 5.158 2.386 2.727 0.00 0.00 O+0 HETATM 99 C UNK 0 1.764 -2.965 6.081 0.00 0.00 C+0 HETATM 100 O UNK 0 2.699 -3.394 7.045 0.00 0.00 O+0 HETATM 101 C UNK 0 0.653 -3.941 6.077 0.00 0.00 C+0 HETATM 102 N UNK 0 0.935 -5.059 7.002 0.00 0.00 N+0 HETATM 103 C UNK 0 0.225 -5.161 8.210 0.00 0.00 C+0 HETATM 104 C UNK 0 0.467 -6.271 9.168 0.00 0.00 C+0 HETATM 105 O UNK 0 -0.639 -4.314 8.509 0.00 0.00 O+0 HETATM 106 C UNK 0 -5.669 0.195 0.703 0.00 0.00 C+0 HETATM 107 O UNK 0 -5.463 0.288 -0.507 0.00 0.00 O+0 HETATM 108 O UNK 0 -6.456 -0.825 1.175 0.00 0.00 O+0 HETATM 109 H UNK 0 1.701 5.627 -3.920 0.00 0.00 H+0 HETATM 110 H UNK 0 1.585 4.732 -5.501 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.334 6.568 -6.779 0.00 0.00 H+0 HETATM 112 H UNK 0 0.397 6.576 -7.300 0.00 0.00 H+0 HETATM 113 H UNK 0 0.665 4.172 -7.197 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.709 5.461 -6.683 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.200 4.484 -8.052 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.436 3.812 -6.449 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.730 2.390 -8.668 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.079 2.331 -8.062 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.182 0.325 -7.393 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.659 1.290 -5.989 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.268 1.879 -5.692 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.621 -0.787 -8.399 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.055 -1.453 -6.878 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.738 -1.857 -7.524 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.429 0.843 -6.433 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.779 0.086 -4.932 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.364 -1.003 -6.299 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.255 8.300 -4.978 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.500 7.188 -4.261 0.00 0.00 H+0 HETATM 130 H UNK 0 1.318 7.776 -3.310 0.00 0.00 H+0 HETATM 131 H UNK 0 0.380 6.415 -2.681 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.026 10.477 -1.946 0.00 0.00 H+0 HETATM 133 H UNK 0 0.149 9.860 -3.646 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.480 10.093 -2.856 0.00 0.00 H+0 HETATM 135 H UNK 0 0.412 9.296 -0.250 0.00 0.00 H+0 HETATM 136 H UNK 0 0.684 7.538 -0.344 0.00 0.00 H+0 HETATM 137 H UNK 0 1.647 8.619 -1.354 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.506 7.820 -2.387 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.110 7.712 0.325 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.951 6.949 -0.603 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.605 7.831 0.944 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.035 5.845 1.482 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.628 5.016 0.046 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.186 5.619 3.466 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.699 7.064 2.530 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.420 6.229 3.514 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.502 3.934 2.197 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.596 3.060 -0.054 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.844 3.498 -0.406 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.889 1.824 1.960 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.775 1.331 3.328 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.442 -0.038 2.232 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.689 -1.520 5.813 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.042 -3.178 5.710 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.065 -5.715 3.552 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.468 -5.024 1.206 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.224 -3.432 1.222 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.448 -3.687 1.944 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.407 -6.364 1.785 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.752 -5.536 2.387 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.635 -8.885 3.927 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.160 -9.344 4.807 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.882 -5.220 5.152 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.245 -5.517 5.066 0.00 0.00 H+0 HETATM 165 H UNK 0 3.095 -4.894 4.820 0.00 0.00 H+0 HETATM 166 H UNK 0 2.715 -3.680 2.066 0.00 0.00 H+0 HETATM 167 H UNK 0 4.237 -3.645 2.995 0.00 0.00 H+0 HETATM 168 H UNK 0 4.343 -4.100 0.944 0.00 0.00 H+0 HETATM 169 H UNK 0 3.737 -4.804 -1.679 0.00 0.00 H+0 HETATM 170 H UNK 0 4.165 -6.920 -2.546 0.00 0.00 H+0 HETATM 171 H UNK 0 5.508 -5.833 -2.917 0.00 0.00 H+0 HETATM 172 H UNK 0 5.477 -8.030 -1.110 0.00 0.00 H+0 HETATM 173 H UNK 0 5.227 -3.377 -0.706 0.00 0.00 H+0 HETATM 174 H UNK 0 6.470 -3.388 -2.376 0.00 0.00 H+0 HETATM 175 H UNK 0 6.777 -3.769 0.841 0.00 0.00 H+0 HETATM 176 H UNK 0 8.109 -4.620 -0.729 0.00 0.00 H+0 HETATM 177 H UNK 0 5.907 -6.629 1.097 0.00 0.00 H+0 HETATM 178 H UNK 0 6.564 -4.370 2.671 0.00 0.00 H+0 HETATM 179 H UNK 0 3.529 -2.534 5.035 0.00 0.00 H+0 HETATM 180 H UNK 0 3.413 -0.651 4.686 0.00 0.00 H+0 HETATM 181 H UNK 0 1.804 2.161 3.623 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.049 2.800 4.508 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.027 1.671 3.413 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.474 1.180 5.026 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.098 0.718 1.747 0.00 0.00 H+0 HETATM 186 H UNK 0 0.054 1.289 0.009 0.00 0.00 H+0 HETATM 187 H UNK 0 1.809 2.723 -2.764 0.00 0.00 H+0 HETATM 188 H UNK 0 1.391 1.340 -4.803 0.00 0.00 H+0 HETATM 189 H UNK 0 1.284 0.113 -8.163 0.00 0.00 H+0 HETATM 190 H UNK 0 1.384 -2.414 -7.683 0.00 0.00 H+0 HETATM 191 H UNK 0 3.118 -2.206 -7.211 0.00 0.00 H+0 HETATM 192 H UNK 0 0.974 -3.597 -5.595 0.00 0.00 H+0 HETATM 193 H UNK 0 2.760 -3.762 -5.564 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.668 1.075 -2.110 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.439 2.722 -3.665 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.588 2.677 -0.824 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.975 4.297 -2.154 0.00 0.00 H+0 HETATM 198 H UNK 0 0.984 4.155 -0.310 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.090 2.975 1.286 0.00 0.00 H+0 HETATM 200 H UNK 0 1.704 -0.696 0.777 0.00 0.00 H+0 HETATM 201 H UNK 0 -0.084 -1.149 2.693 0.00 0.00 H+0 HETATM 202 H UNK 0 3.477 -1.424 2.353 0.00 0.00 H+0 HETATM 203 H UNK 0 3.952 0.866 3.577 0.00 0.00 H+0 HETATM 204 H UNK 0 4.563 2.864 0.274 0.00 0.00 H+0 HETATM 205 H UNK 0 6.020 1.753 0.381 0.00 0.00 H+0 HETATM 206 H UNK 0 4.345 1.161 -0.163 0.00 0.00 H+0 HETATM 207 H UNK 0 1.486 -1.925 6.361 0.00 0.00 H+0 HETATM 208 H UNK 0 3.362 -3.996 6.630 0.00 0.00 H+0 HETATM 209 H UNK 0 -0.245 -3.393 6.484 0.00 0.00 H+0 HETATM 210 H UNK 0 1.644 -5.775 6.760 0.00 0.00 H+0 HETATM 211 H UNK 0 0.813 -7.156 8.590 0.00 0.00 H+0 HETATM 212 H UNK 0 1.235 -6.004 9.925 0.00 0.00 H+0 HETATM 213 H UNK 0 -0.454 -6.582 9.682 0.00 0.00 H+0 HETATM 214 H UNK 0 -7.009 -0.797 2.019 0.00 0.00 H+0 CONECT 1 2 109 110 CONECT 2 1 3 13 CONECT 3 2 4 111 112 CONECT 4 3 5 113 CONECT 5 4 6 7 CONECT 6 5 114 115 116 CONECT 7 5 8 117 118 CONECT 8 7 9 119 120 CONECT 9 8 10 121 CONECT 10 9 11 12 CONECT 11 10 122 123 124 CONECT 12 10 125 126 127 CONECT 13 2 14 128 129 CONECT 14 13 15 130 131 CONECT 15 14 16 17 18 CONECT 16 15 132 133 134 CONECT 17 15 135 136 137 CONECT 18 15 19 138 CONECT 19 18 20 139 CONECT 20 19 21 140 141 CONECT 21 20 22 142 143 CONECT 22 21 23 24 CONECT 23 22 144 145 146 CONECT 24 22 25 147 CONECT 25 24 26 148 149 CONECT 26 25 27 CONECT 27 26 28 106 150 CONECT 28 27 29 151 152 CONECT 29 28 30 CONECT 30 29 31 32 33 CONECT 31 30 CONECT 32 30 153 CONECT 33 30 34 CONECT 34 33 35 47 154 CONECT 35 34 36 CONECT 36 35 37 40 155 CONECT 37 36 38 39 CONECT 38 37 156 157 CONECT 39 37 CONECT 40 36 41 42 158 CONECT 41 40 159 CONECT 42 40 43 47 160 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 161 162 CONECT 46 44 CONECT 47 42 48 34 163 CONECT 48 47 49 CONECT 49 48 50 101 164 CONECT 50 49 51 CONECT 51 50 52 65 165 CONECT 52 51 53 166 167 CONECT 53 52 54 CONECT 54 53 55 63 168 CONECT 55 54 56 CONECT 56 55 57 59 169 CONECT 57 56 58 170 171 CONECT 58 57 172 CONECT 59 56 60 61 173 CONECT 60 59 174 CONECT 61 59 62 63 175 CONECT 62 61 176 CONECT 63 61 64 54 177 CONECT 64 63 178 CONECT 65 51 66 99 179 CONECT 66 65 67 CONECT 67 66 68 94 180 CONECT 68 67 69 CONECT 69 68 70 71 181 CONECT 70 69 182 183 184 CONECT 71 69 72 92 185 CONECT 72 71 73 CONECT 73 72 74 90 186 CONECT 74 73 75 CONECT 75 74 76 86 187 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 188 CONECT 79 78 80 84 CONECT 80 79 81 82 CONECT 81 80 189 CONECT 82 80 83 190 191 CONECT 83 82 84 192 193 CONECT 84 83 85 79 CONECT 85 84 CONECT 86 75 87 88 194 CONECT 87 86 195 CONECT 88 86 89 90 196 CONECT 89 88 197 CONECT 90 88 91 73 198 CONECT 91 90 199 CONECT 92 71 93 94 200 CONECT 93 92 201 CONECT 94 92 95 67 202 CONECT 95 94 96 203 CONECT 96 95 97 98 CONECT 97 96 204 205 206 CONECT 98 96 CONECT 99 65 100 101 207 CONECT 100 99 208 CONECT 101 99 102 49 209 CONECT 102 101 103 210 CONECT 103 102 104 105 CONECT 104 103 211 212 213 CONECT 105 103 CONECT 106 27 107 108 CONECT 107 106 CONECT 108 106 214 CONECT 109 1 CONECT 110 1 CONECT 111 3 CONECT 112 3 CONECT 113 4 CONECT 114 6 CONECT 115 6 CONECT 116 6 CONECT 117 7 CONECT 118 7 CONECT 119 8 CONECT 120 8 CONECT 121 9 CONECT 122 11 CONECT 123 11 CONECT 124 11 CONECT 125 12 CONECT 126 12 CONECT 127 12 CONECT 128 13 CONECT 129 13 CONECT 130 14 CONECT 131 14 CONECT 132 16 CONECT 133 16 CONECT 134 16 CONECT 135 17 CONECT 136 17 CONECT 137 17 CONECT 138 18 CONECT 139 19 CONECT 140 20 CONECT 141 20 CONECT 142 21 CONECT 143 21 CONECT 144 23 CONECT 145 23 CONECT 146 23 CONECT 147 24 CONECT 148 25 CONECT 149 25 CONECT 150 27 CONECT 151 28 CONECT 152 28 CONECT 153 32 CONECT 154 34 CONECT 155 36 CONECT 156 38 CONECT 157 38 CONECT 158 40 CONECT 159 41 CONECT 160 42 CONECT 161 45 CONECT 162 45 CONECT 163 47 CONECT 164 49 CONECT 165 51 CONECT 166 52 CONECT 167 52 CONECT 168 54 CONECT 169 56 CONECT 170 57 CONECT 171 57 CONECT 172 58 CONECT 173 59 CONECT 174 60 CONECT 175 61 CONECT 176 62 CONECT 177 63 CONECT 178 64 CONECT 179 65 CONECT 180 67 CONECT 181 69 CONECT 182 70 CONECT 183 70 CONECT 184 70 CONECT 185 71 CONECT 186 73 CONECT 187 75 CONECT 188 78 CONECT 189 81 CONECT 190 82 CONECT 191 82 CONECT 192 83 CONECT 193 83 CONECT 194 86 CONECT 195 87 CONECT 196 88 CONECT 197 89 CONECT 198 90 CONECT 199 91 CONECT 200 92 CONECT 201 93 CONECT 202 94 CONECT 203 95 CONECT 204 97 CONECT 205 97 CONECT 206 97 CONECT 207 99 CONECT 208 100 CONECT 209 101 CONECT 210 102 CONECT 211 104 CONECT 212 104 CONECT 213 104 CONECT 214 108 MASTER 0 0 0 0 0 0 0 0 214 0 438 0 END SMILES for NP0021372 (Moenomycin-B2)[H]OC(=O)[C@]([H])(OC([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[P@@](=O)(O[H])O[C@@]1([H])O[C@@]([H])(C(=O)N([H])[H])[C@]([H])(O[H])[C@]([H])(OC(=O)N([H])[H])[C@@]1([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C(=O)N([H])C4=C(O[H])C([H])([H])C([H])([H])C4=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])N([H])C(=O)C([H])([H])[H] INCHI for NP0021372 (Moenomycin-B2)InChI=1S/C68H106N5O34P/c1-29(2)14-13-16-30(3)17-18-32(5)21-24-68(9,10)23-12-11-15-31(4)22-25-95-40(61(90)91)28-97-108(93,94)107-66-58(55(106-67(70)92)52(87)56(103-66)59(69)88)105-63-43(72-35(8)76)46(81)54(39(100-63)27-96-64-50(85)47(82)44(79)38(26-74)99-64)102-62-42(71-34(7)75)45(80)53(33(6)98-62)101-65-51(86)48(83)49(84)57(104-65)60(89)73-41-36(77)19-20-37(41)78/h12,14,17,22-23,33,38-40,42-58,62-66,74,77,79-87H,5,11,13,15-16,18-21,24-28H2,1-4,6-10H3,(H2,69,88)(H2,70,92)(H,71,75)(H,72,76)(H,73,89)(H,90,91)(H,93,94)/b23-12+,30-17+,31-22-/t33-,38-,39+,40-,42-,43+,44+,45-,46-,47+,48+,49-,50-,51-,52-,53-,54-,55+,56-,57-,58-,62+,63-,64-,65-,66-/m1/s1 3D Structure for NP0021372 (Moenomycin-B2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C68H106N5O34P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1568.5710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1567.64568 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-3-[({[(2R,3R,4S,5R,6R)-6-carbamoyl-4-(carbamoyloxy)-3-{[(2R,3S,4R,5S,6S)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxyoxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]-2-{[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraen-1-yl]oxy}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-3-({[(2R,3R,4S,5R,6R)-6-carbamoyl-4-(carbamoyloxy)-3-{[(2R,3S,4R,5S,6S)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxyoxan-2-yl]oxy(hydroxy)phosphoryl}oxy)-2-{[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraen-1-yl]oxy}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2[C@H](O)C(NC(C)=O)C(OC3C(OP(O)(=O)OC[C@@H](OC\C=C(\C)CC\C=C\C(C)(C)CCC(=C)C\C=C(/C)CCC=C(C)C)C(O)=O)OC(C(O)[C@@H]3OC(N)=O)C(N)=O)OC2COC2OC(CO)C(O)C(O)C2O)C(NC(C)=O)[C@@H](O)C1O[C@@H]1OC([C@H](O)C(O)C1O)C(=O)NC1=C(O)CCC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H106N5O34P/c1-29(2)14-13-16-30(3)17-18-32(5)21-24-68(9,10)23-12-11-15-31(4)22-25-95-40(61(90)91)28-97-108(93,94)107-66-58(55(106-67(70)92)52(87)56(103-66)59(69)88)105-63-43(72-35(8)76)46(81)54(39(100-63)27-96-64-50(85)47(82)44(79)38(26-74)99-64)102-62-42(71-34(7)75)45(80)53(33(6)98-62)101-65-51(86)48(83)49(84)57(104-65)60(89)73-41-36(77)19-20-37(41)78/h12,14,17,22-23,33,38-40,42-58,62-66,74,77,79-87H,5,11,13,15-16,18-21,24-28H2,1-4,6-10H3,(H2,69,88)(H2,70,92)(H,71,75)(H,72,76)(H,73,89)(H,90,91)(H,93,94)/b23-12+,30-17+,31-22-/t33?,38?,39?,40-,42?,43?,44?,45-,46-,47?,48?,49-,50?,51?,52?,53?,54?,55+,56?,57?,58?,62?,63?,64?,65-,66?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SHSXEDBTKZLLOJ-YDFBMLCXSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA001493 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445768 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583507 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
