Showing NP-Card for Bu-2841-10 (NP0022203)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:25:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022203 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bu-2841-10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bu-2841-10 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Bu-2841-10 is found in bacterium. Based on a literature review very few articles have been published on Bu-2841-10. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022203 (Bu-2841-10)
Mrv1652307042108043D
205208 0 0 0 0 999 V2000
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88189 1 0 0 0 0
88190 1 0 0 0 0
89191 1 0 0 0 0
89192 1 0 0 0 0
92193 1 0 0 0 0
93194 1 1 0 0 0
94195 1 0 0 0 0
94196 1 0 0 0 0
96197 1 0 0 0 0
97198 1 0 0 0 0
98199 1 0 0 0 0
99200 1 0 0 0 0
100201 1 0 0 0 0
104202 1 1 0 0 0
105203 1 0 0 0 0
105204 1 0 0 0 0
105205 1 0 0 0 0
M END
3D MOL for NP0022203 (Bu-2841-10)
RDKit 3D
205208 0 0 0 0 0 0 0 0999 V2000
13.2724 1.2074 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2699 0.2647 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5508 -0.9072 -0.0124 C 0 0 2 0 0 0 0 0 0 0 0 0
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12.7538 -2.2702 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2349 -0.0570 0.4561 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.9278 2.2538 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4753 3.3873 0.5793 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3127 4.1842 1.5042 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.8342 5.3275 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9016 5.0260 0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3608 6.6207 0.5991 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0059 7.0919 0.4899 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9638 8.5814 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6181 8.9467 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1847 8.0556 -1.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6369 10.2499 -1.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2176 6.4177 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0078 -5.3469 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3170 0.1962 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2880 1.1886 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6714 2.2547 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0458 1.0250 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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9 10 1 0
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12 14 1 0
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33 34 1 0
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44 45 1 0
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51 52 1 0
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20132 1 0
21133 1 1
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98199 1 0
99200 1 0
100201 1 0
104202 1 1
105203 1 0
105204 1 0
105205 1 0
M END
3D SDF for NP0022203 (Bu-2841-10)
Mrv1652307042108043D
205208 0 0 0 0 999 V2000
13.2724 1.2074 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2699 0.2647 0.8648 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5508 -0.9072 -0.0124 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1061 -0.5157 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2809 -1.7631 -0.2720 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7538 -2.2702 1.0131 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6045 -3.1748 0.9461 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3187 -2.8268 0.3594 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1869 -2.5922 -1.1033 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5977 -3.7465 -1.7875 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6549 -2.4796 -1.3505 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0677 -1.3255 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7743 -0.2647 -0.5916 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7541 -1.2722 -0.1362 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2349 -0.0570 0.4561 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7699 -0.0015 1.9356 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1387 -0.0086 1.9027 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7666 -0.0907 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2708 -1.1015 1.2179 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9092 0.9436 0.2436 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4744 1.0087 0.4515 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9278 2.2538 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8657 2.2954 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4753 3.3873 0.5793 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3127 4.1842 1.5042 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5165 4.4946 2.7048 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2988 5.2808 3.6979 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7779 6.5491 3.2213 N 0 0 2 0 0 0 0 0 0 0 0 0
2.8342 5.3275 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.1811 -0.2018 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.3886 -3.5092 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9555 -4.1919 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8624 -1.9796 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6127 -3.7093 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6238 -1.7129 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8621 -3.4765 -2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5291 -2.3667 -2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2276 -3.4440 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2130 -2.1427 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6359 0.8165 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3537 -0.8226 2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3861 0.9591 2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5502 0.3591 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3512 1.7520 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2787 0.8929 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4993 3.7312 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1716 3.5273 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4964 4.8904 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3095 3.5007 3.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 4.6996 4.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6292 5.5261 4.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8370 6.6151 3.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4081 7.3736 3.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1088 7.3932 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4503 7.0117 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4618 9.0681 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3592 -3.1981 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9783 -7.9538 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0189 -5.0500 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4079 -3.4637 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6683 -0.9416 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0984 -0.0996 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3917 -0.2506 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1873 1.2960 -0.2671 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
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5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
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104105 1 0 0 0 0
104 21 1 0 0 0 0
74 66 1 0 0 0 0
100 95 1 0 0 0 0
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1108 1 0 0 0 0
2109 1 0 0 0 0
2110 1 0 0 0 0
3111 1 1 0 0 0
4112 1 0 0 0 0
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5115 1 0 0 0 0
5116 1 0 0 0 0
6117 1 0 0 0 0
6118 1 0 0 0 0
7119 1 0 0 0 0
7120 1 0 0 0 0
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8122 1 0 0 0 0
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10124 1 0 0 0 0
11125 1 0 0 0 0
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14127 1 0 0 0 0
15128 1 6 0 0 0
16129 1 0 0 0 0
16130 1 0 0 0 0
17131 1 0 0 0 0
20132 1 0 0 0 0
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31142 1 0 0 0 0
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51156 1 0 0 0 0
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105204 1 0 0 0 0
105205 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022203
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C68H100N16O21/c1-6-35(3)15-11-12-18-40(86)27-52(88)77-50(34-85)65(101)84-58-37(5)105-68(104)49(25-38-16-9-8-10-17-38)82-62(98)44(22-24-70)78-66(102)57(36(4)7-2)83-64(100)45(26-39-31-72-42-20-14-13-19-41(39)42)75-53(89)32-73-60(96)48(30-56(93)94)81-63(99)46(28-51(71)87)76-54(90)33-74-59(95)47(29-55(91)92)80-61(97)43(21-23-69)79-67(58)103/h8-10,13-14,16-17,19-20,31,35-37,40,43-50,57-58,72,85-86H,6-7,11-12,15,18,21-30,32-34,69-70H2,1-5H3,(H2,71,87)(H,73,96)(H,74,95)(H,75,89)(H,76,90)(H,77,88)(H,78,102)(H,79,103)(H,80,97)(H,81,99)(H,82,98)(H,83,100)(H,84,101)(H,91,92)(H,93,94)/t35-,36+,37+,40+,43+,44+,45-,46-,47-,48-,49-,50+,57+,58+/m0/s1
> <INCHI_KEY>
FTXBOLNDVPQAFJ-UHFFFAOYSA-N
> <FORMULA>
C68H100N16O21
> <MOLECULAR_WEIGHT>
1477.639
> <EXACT_MASS>
1476.724894304
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
205
> <JCHEM_AVERAGE_POLARIZABILITY>
154.9785322182647
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3S,6R,9R,12S,18S,21S,27S,30R,33R,34R)-6,30-bis(2-aminoethyl)-3-benzyl-9-[(2R)-butan-2-yl]-21-(carbamoylmethyl)-18-(carboxymethyl)-33-[(2R)-3-hydroxy-2-[(3R,8S)-3-hydroxy-8-methyldecanamido]propanamido]-12-[(1H-indol-3-yl)methyl]-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-27-yl]acetic acid
> <ALOGPS_LOGP>
-3.16
> <JCHEM_LOGP>
-10.647182746451522
> <ALOGPS_LOGS>
-4.62
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.848075094633581
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2431723691152845
> <JCHEM_PKA_STRONGEST_BASIC>
9.83461661335551
> <JCHEM_POLAR_SURFACE_AREA>
601.4799999999999
> <JCHEM_REFRACTIVITY>
368.11940000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.51e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6R,9R,12S,18S,21S,27S,30R,33R,34R)-6,30-bis(2-aminoethyl)-3-benzyl-9-[(2R)-butan-2-yl]-21-(carbamoylmethyl)-18-(carboxymethyl)-33-[(2R)-3-hydroxy-2-[(3R,8S)-3-hydroxy-8-methyldecanamido]propanamido]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-27-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022203 (Bu-2841-10)
RDKit 3D
205208 0 0 0 0 0 0 0 0999 V2000
13.2724 1.2074 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2699 0.2647 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5508 -0.9072 -0.0124 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1061 -0.5157 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2809 -1.7631 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7538 -2.2702 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6045 -3.1748 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3187 -2.8268 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1869 -2.5922 -1.1033 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5977 -3.7465 -1.7875 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6549 -2.4796 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.7743 -0.2647 -0.5916 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7541 -1.2722 -0.1362 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2349 -0.0570 0.4561 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7699 -0.0015 1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4753 3.3873 0.5793 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.2988 5.2808 3.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8342 5.3275 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9016 5.0260 0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.0059 7.0919 0.4899 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9638 8.5814 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6181 8.9467 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3170 0.1962 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2880 1.1886 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6714 2.2547 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0458 1.0250 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.2814 -1.5973 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1811 -0.2018 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2130 -2.1427 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3537 -0.8226 2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3861 0.9591 2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5502 0.3591 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3512 1.7520 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2787 0.8929 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4993 3.7312 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1716 3.5273 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4964 4.8904 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3095 3.5007 3.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 4.6996 4.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6292 5.5261 4.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8370 6.6151 3.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4081 7.3736 3.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1088 7.3932 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4503 7.0117 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4618 9.0681 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2855 10.9461 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
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105205 1 0
M END
PDB for NP0022203 (Bu-2841-10)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 13.272 1.207 0.270 0.00 0.00 C+0 HETATM 2 C UNK 0 14.270 0.265 0.865 0.00 0.00 C+0 HETATM 3 C UNK 0 14.551 -0.907 -0.012 0.00 0.00 C+0 HETATM 4 C UNK 0 15.106 -0.516 -1.345 0.00 0.00 C+0 HETATM 5 C UNK 0 13.281 -1.763 -0.272 0.00 0.00 C+0 HETATM 6 C UNK 0 12.754 -2.270 1.013 0.00 0.00 C+0 HETATM 7 C UNK 0 11.604 -3.175 0.946 0.00 0.00 C+0 HETATM 8 C UNK 0 10.319 -2.827 0.359 0.00 0.00 C+0 HETATM 9 C UNK 0 10.187 -2.592 -1.103 0.00 0.00 C+0 HETATM 10 O UNK 0 10.598 -3.747 -1.788 0.00 0.00 O+0 HETATM 11 C UNK 0 8.655 -2.480 -1.351 0.00 0.00 C+0 HETATM 12 C UNK 0 8.068 -1.325 -0.690 0.00 0.00 C+0 HETATM 13 O UNK 0 8.774 -0.265 -0.592 0.00 0.00 O+0 HETATM 14 N UNK 0 6.754 -1.272 -0.136 0.00 0.00 N+0 HETATM 15 C UNK 0 6.235 -0.057 0.456 0.00 0.00 C+0 HETATM 16 C UNK 0 6.770 -0.002 1.936 0.00 0.00 C+0 HETATM 17 O UNK 0 8.139 -0.009 1.903 0.00 0.00 O+0 HETATM 18 C UNK 0 4.767 -0.091 0.655 0.00 0.00 C+0 HETATM 19 O UNK 0 4.271 -1.101 1.218 0.00 0.00 O+0 HETATM 20 N UNK 0 3.909 0.944 0.244 0.00 0.00 N+0 HETATM 21 C UNK 0 2.474 1.009 0.452 0.00 0.00 C+0 HETATM 22 C UNK 0 1.928 2.254 -0.109 0.00 0.00 C+0 HETATM 23 O UNK 0 1.866 2.295 -1.391 0.00 0.00 O+0 HETATM 24 N UNK 0 1.475 3.387 0.579 0.00 0.00 N+0 HETATM 25 C UNK 0 2.313 4.184 1.504 0.00 0.00 C+0 HETATM 26 C UNK 0 1.517 4.495 2.705 0.00 0.00 C+0 HETATM 27 C UNK 0 2.299 5.281 3.698 0.00 0.00 C+0 HETATM 28 N UNK 0 2.778 6.549 3.221 0.00 0.00 N+0 HETATM 29 C UNK 0 2.834 5.327 0.723 0.00 0.00 C+0 HETATM 30 O UNK 0 3.902 5.026 0.069 0.00 0.00 O+0 HETATM 31 N UNK 0 2.361 6.621 0.599 0.00 0.00 N+0 HETATM 32 C UNK 0 1.006 7.092 0.490 0.00 0.00 C+0 HETATM 33 C UNK 0 0.964 8.581 0.168 0.00 0.00 C+0 HETATM 34 C UNK 0 1.618 8.947 -1.076 0.00 0.00 C+0 HETATM 35 O UNK 0 2.185 8.056 -1.768 0.00 0.00 O+0 HETATM 36 O UNK 0 1.637 10.250 -1.523 0.00 0.00 O+0 HETATM 37 C UNK 0 0.218 6.418 -0.575 0.00 0.00 C+0 HETATM 38 O UNK 0 0.876 5.814 -1.468 0.00 0.00 O+0 HETATM 39 N UNK 0 -1.182 6.408 -0.650 0.00 0.00 N+0 HETATM 40 C UNK 0 -2.100 6.537 0.469 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.100 7.548 0.065 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.819 8.776 0.226 0.00 0.00 O+0 HETATM 43 N UNK 0 -4.339 7.225 -0.485 0.00 0.00 N+0 HETATM 44 C UNK 0 -5.318 6.289 0.087 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.126 7.072 1.089 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.843 8.207 0.449 0.00 0.00 C+0 HETATM 47 N UNK 0 -7.601 9.093 1.246 0.00 0.00 N+0 HETATM 48 O UNK 0 -6.750 8.345 -0.806 0.00 0.00 O+0 HETATM 49 C UNK 0 -6.144 5.697 -0.998 0.00 0.00 C+0 HETATM 50 O UNK 0 -5.597 5.729 -2.164 0.00 0.00 O+0 HETATM 51 N UNK 0 -7.416 5.127 -0.879 0.00 0.00 N+0 HETATM 52 C UNK 0 -7.841 4.075 0.015 0.00 0.00 C+0 HETATM 53 C UNK 0 -9.343 3.856 -0.250 0.00 0.00 C+0 HETATM 54 C UNK 0 -10.054 5.121 0.029 0.00 0.00 C+0 HETATM 55 O UNK 0 -10.139 5.501 1.219 0.00 0.00 O+0 HETATM 56 O UNK 0 -10.601 5.856 -0.975 0.00 0.00 O+0 HETATM 57 C UNK 0 -7.067 2.824 -0.210 0.00 0.00 C+0 HETATM 58 O UNK 0 -5.827 3.023 -0.481 0.00 0.00 O+0 HETATM 59 N UNK 0 -7.531 1.513 -0.161 0.00 0.00 N+0 HETATM 60 C UNK 0 -8.258 0.864 0.898 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.568 -0.267 1.542 0.00 0.00 C+0 HETATM 62 O UNK 0 -6.814 0.133 2.534 0.00 0.00 O+0 HETATM 63 N UNK 0 -7.589 -1.635 1.285 0.00 0.00 N+0 HETATM 64 C UNK 0 -7.099 -2.467 0.232 0.00 0.00 C+0 HETATM 65 C UNK 0 -7.562 -2.214 -1.156 0.00 0.00 C+0 HETATM 66 C UNK 0 -9.024 -2.321 -1.304 0.00 0.00 C+0 HETATM 67 C UNK 0 -9.889 -1.243 -1.538 0.00 0.00 C+0 HETATM 68 N UNK 0 -11.141 -1.639 -1.653 0.00 0.00 N+0 HETATM 69 C UNK 0 -11.166 -2.964 -1.505 0.00 0.00 C+0 HETATM 70 C UNK 0 -12.210 -3.880 -1.532 0.00 0.00 C+0 HETATM 71 C UNK 0 -11.929 -5.210 -1.345 0.00 0.00 C+0 HETATM 72 C UNK 0 -10.636 -5.665 -1.129 0.00 0.00 C+0 HETATM 73 C UNK 0 -9.619 -4.747 -1.104 0.00 0.00 C+0 HETATM 74 C UNK 0 -9.860 -3.416 -1.286 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.577 -2.512 0.258 0.00 0.00 C+0 HETATM 76 O UNK 0 -5.066 -1.515 -0.376 0.00 0.00 O+0 HETATM 77 N UNK 0 -4.756 -3.444 0.855 0.00 0.00 N+0 HETATM 78 C UNK 0 -4.380 -4.787 0.521 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.841 -5.813 1.553 0.00 0.00 C+0 HETATM 80 C UNK 0 -6.356 -5.838 1.663 0.00 0.00 C+0 HETATM 81 C UNK 0 -4.317 -5.494 2.941 0.00 0.00 C+0 HETATM 82 C UNK 0 -4.855 -6.603 3.843 0.00 0.00 C+0 HETATM 83 C UNK 0 -2.919 -4.959 0.354 0.00 0.00 C+0 HETATM 84 O UNK 0 -2.408 -5.975 0.964 0.00 0.00 O+0 HETATM 85 N UNK 0 -2.045 -4.157 -0.376 0.00 0.00 N+0 HETATM 86 C UNK 0 -2.084 -3.796 -1.746 0.00 0.00 C+0 HETATM 87 C UNK 0 -2.889 -4.708 -2.651 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.376 -6.142 -2.630 0.00 0.00 C+0 HETATM 89 N UNK 0 -1.014 -6.278 -3.049 0.00 0.00 N+0 HETATM 90 C UNK 0 -0.752 -3.692 -2.406 0.00 0.00 C+0 HETATM 91 O UNK 0 -0.854 -3.430 -3.669 0.00 0.00 O+0 HETATM 92 N UNK 0 0.513 -3.841 -1.841 0.00 0.00 N+0 HETATM 93 C UNK 0 1.186 -3.013 -0.869 0.00 0.00 C+0 HETATM 94 C UNK 0 1.813 -3.822 0.232 0.00 0.00 C+0 HETATM 95 C UNK 0 2.781 -4.790 -0.318 0.00 0.00 C+0 HETATM 96 C UNK 0 2.353 -6.074 -0.649 0.00 0.00 C+0 HETATM 97 C UNK 0 3.288 -6.937 -1.153 0.00 0.00 C+0 HETATM 98 C UNK 0 4.616 -6.634 -1.358 0.00 0.00 C+0 HETATM 99 C UNK 0 5.008 -5.347 -1.018 0.00 0.00 C+0 HETATM 100 C UNK 0 4.098 -4.463 -0.511 0.00 0.00 C+0 HETATM 101 C UNK 0 2.219 -2.165 -1.519 0.00 0.00 C+0 HETATM 102 O UNK 0 2.989 -2.671 -2.372 0.00 0.00 O+0 HETATM 103 O UNK 0 2.371 -0.799 -1.216 0.00 0.00 O+0 HETATM 104 C UNK 0 1.738 -0.214 -0.110 0.00 0.00 C+0 HETATM 105 C UNK 0 0.317 0.196 -0.395 0.00 0.00 C+0 HETATM 106 H UNK 0 12.288 1.189 0.804 0.00 0.00 H+0 HETATM 107 H UNK 0 13.671 2.255 0.319 0.00 0.00 H+0 HETATM 108 H UNK 0 13.046 1.025 -0.798 0.00 0.00 H+0 HETATM 109 H UNK 0 13.947 -0.048 1.879 0.00 0.00 H+0 HETATM 110 H UNK 0 15.248 0.805 0.995 0.00 0.00 H+0 HETATM 111 H UNK 0 15.281 -1.597 0.478 0.00 0.00 H+0 HETATM 112 H UNK 0 16.181 -0.202 -1.200 0.00 0.00 H+0 HETATM 113 H UNK 0 15.055 -1.391 -2.033 0.00 0.00 H+0 HETATM 114 H UNK 0 14.619 0.328 -1.843 0.00 0.00 H+0 HETATM 115 H UNK 0 12.602 -1.047 -0.802 0.00 0.00 H+0 HETATM 116 H UNK 0 13.568 -2.554 -0.958 0.00 0.00 H+0 HETATM 117 H UNK 0 13.637 -2.799 1.523 0.00 0.00 H+0 HETATM 118 H UNK 0 12.562 -1.411 1.741 0.00 0.00 H+0 HETATM 119 H UNK 0 11.389 -3.509 2.030 0.00 0.00 H+0 HETATM 120 H UNK 0 11.956 -4.192 0.514 0.00 0.00 H+0 HETATM 121 H UNK 0 9.862 -1.980 0.956 0.00 0.00 H+0 HETATM 122 H UNK 0 9.613 -3.709 0.587 0.00 0.00 H+0 HETATM 123 H UNK 0 10.624 -1.713 -1.529 0.00 0.00 H+0 HETATM 124 H UNK 0 10.862 -3.477 -2.724 0.00 0.00 H+0 HETATM 125 H UNK 0 8.529 -2.367 -2.461 0.00 0.00 H+0 HETATM 126 H UNK 0 8.228 -3.444 -1.076 0.00 0.00 H+0 HETATM 127 H UNK 0 6.213 -2.143 -0.180 0.00 0.00 H+0 HETATM 128 H UNK 0 6.636 0.817 -0.032 0.00 0.00 H+0 HETATM 129 H UNK 0 6.354 -0.823 2.520 0.00 0.00 H+0 HETATM 130 H UNK 0 6.386 0.959 2.375 0.00 0.00 H+0 HETATM 131 H UNK 0 8.550 0.359 2.712 0.00 0.00 H+0 HETATM 132 H UNK 0 4.351 1.752 -0.265 0.00 0.00 H+0 HETATM 133 H UNK 0 2.279 0.893 1.573 0.00 0.00 H+0 HETATM 134 H UNK 0 0.499 3.731 0.457 0.00 0.00 H+0 HETATM 135 H UNK 0 3.172 3.527 1.845 0.00 0.00 H+0 HETATM 136 H UNK 0 0.496 4.890 2.527 0.00 0.00 H+0 HETATM 137 H UNK 0 1.310 3.501 3.211 0.00 0.00 H+0 HETATM 138 H UNK 0 3.128 4.700 4.163 0.00 0.00 H+0 HETATM 139 H UNK 0 1.629 5.526 4.579 0.00 0.00 H+0 HETATM 140 H UNK 0 3.837 6.615 3.237 0.00 0.00 H+0 HETATM 141 H UNK 0 2.408 7.374 3.740 0.00 0.00 H+0 HETATM 142 H UNK 0 3.109 7.393 0.574 0.00 0.00 H+0 HETATM 143 H UNK 0 0.450 7.012 1.448 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.090 8.916 0.231 0.00 0.00 H+0 HETATM 145 H UNK 0 1.462 9.068 1.061 0.00 0.00 H+0 HETATM 146 H UNK 0 2.285 10.946 -1.170 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.652 6.298 -1.591 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.587 6.896 1.388 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.536 5.565 0.716 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.653 7.675 -1.402 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.811 5.438 0.589 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.883 6.495 1.629 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.384 7.494 1.828 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.288 9.318 2.207 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.465 9.519 0.883 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.170 5.519 -1.532 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.693 4.325 1.095 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.755 3.000 0.285 0.00 0.00 H+0 HETATM 159 H UNK 0 -9.492 3.624 -1.341 0.00 0.00 H+0 HETATM 160 H UNK 0 -10.277 6.692 -1.406 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.319 0.912 -1.012 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.490 1.632 1.726 0.00 0.00 H+0 HETATM 163 H UNK 0 -9.294 0.634 0.540 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.070 -2.223 2.085 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.468 -3.522 0.460 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.118 -3.071 -1.771 0.00 0.00 H+0 HETATM 167 H UNK 0 -7.126 -1.325 -1.648 0.00 0.00 H+0 HETATM 168 H UNK 0 -9.536 -0.214 -1.625 0.00 0.00 H+0 HETATM 169 H UNK 0 -11.943 -1.005 -1.823 0.00 0.00 H+0 HETATM 170 H UNK 0 -13.212 -3.505 -1.700 0.00 0.00 H+0 HETATM 171 H UNK 0 -12.711 -5.950 -1.359 0.00 0.00 H+0 HETATM 172 H UNK 0 -10.398 -6.716 -0.983 0.00 0.00 H+0 HETATM 173 H UNK 0 -8.587 -5.050 -0.944 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.254 -3.103 1.765 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.839 -5.153 -0.424 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.513 -6.837 1.308 0.00 0.00 H+0 HETATM 177 H UNK 0 -6.793 -5.772 0.622 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.665 -6.880 1.992 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.771 -5.132 2.375 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.248 -5.334 3.014 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.853 -4.560 3.280 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.820 -6.363 4.302 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.981 -7.560 3.291 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.136 -6.786 4.667 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.204 -3.747 0.171 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.594 -2.776 -1.871 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.678 -4.377 -3.731 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.969 -4.687 -2.490 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.994 -6.779 -3.335 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.496 -6.621 -1.639 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.890 -6.917 -3.867 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.354 -6.595 -2.283 0.00 0.00 H+0 HETATM 193 H UNK 0 1.077 -4.685 -2.186 0.00 0.00 H+0 HETATM 194 H UNK 0 0.465 -2.258 -0.431 0.00 0.00 H+0 HETATM 195 H UNK 0 0.985 -4.399 0.724 0.00 0.00 H+0 HETATM 196 H UNK 0 2.359 -3.198 0.966 0.00 0.00 H+0 HETATM 197 H UNK 0 1.329 -6.336 -0.494 0.00 0.00 H+0 HETATM 198 H UNK 0 2.978 -7.954 -1.417 0.00 0.00 H+0 HETATM 199 H UNK 0 5.321 -7.351 -1.757 0.00 0.00 H+0 HETATM 200 H UNK 0 6.019 -5.050 -1.154 0.00 0.00 H+0 HETATM 201 H UNK 0 4.408 -3.464 -0.231 0.00 0.00 H+0 HETATM 202 H UNK 0 1.668 -0.942 0.746 0.00 0.00 H+0 HETATM 203 H UNK 0 0.098 -0.100 -1.436 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.392 -0.251 0.341 0.00 0.00 H+0 HETATM 205 H UNK 0 0.187 1.296 -0.267 0.00 0.00 H+0 CONECT 1 2 106 107 108 CONECT 2 1 3 109 110 CONECT 3 2 4 5 111 CONECT 4 3 112 113 114 CONECT 5 3 6 115 116 CONECT 6 5 7 117 118 CONECT 7 6 8 119 120 CONECT 8 7 9 121 122 CONECT 9 8 10 11 123 CONECT 10 9 124 CONECT 11 9 12 125 126 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 127 CONECT 15 14 16 18 128 CONECT 16 15 17 129 130 CONECT 17 16 131 CONECT 18 15 19 20 CONECT 19 18 CONECT 20 18 21 132 CONECT 21 20 22 104 133 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 134 CONECT 25 24 26 29 135 CONECT 26 25 27 136 137 CONECT 27 26 28 138 139 CONECT 28 27 140 141 CONECT 29 25 30 31 CONECT 30 29 CONECT 31 29 32 142 CONECT 32 31 33 37 143 CONECT 33 32 34 144 145 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 146 CONECT 37 32 38 39 CONECT 38 37 CONECT 39 37 40 147 CONECT 40 39 41 148 149 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 150 CONECT 44 43 45 49 151 CONECT 45 44 46 152 153 CONECT 46 45 47 48 CONECT 47 46 154 155 CONECT 48 46 CONECT 49 44 50 51 CONECT 50 49 CONECT 51 49 52 156 CONECT 52 51 53 57 157 CONECT 53 52 54 158 159 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 160 CONECT 57 52 58 59 CONECT 58 57 CONECT 59 57 60 161 CONECT 60 59 61 162 163 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 164 CONECT 64 63 65 75 165 CONECT 65 64 66 166 167 CONECT 66 65 67 74 CONECT 67 66 68 168 CONECT 68 67 69 169 CONECT 69 68 70 74 CONECT 70 69 71 170 CONECT 71 70 72 171 CONECT 72 71 73 172 CONECT 73 72 74 173 CONECT 74 73 66 69 CONECT 75 64 76 77 CONECT 76 75 CONECT 77 75 78 174 CONECT 78 77 79 83 175 CONECT 79 78 80 81 176 CONECT 80 79 177 178 179 CONECT 81 79 82 180 181 CONECT 82 81 182 183 184 CONECT 83 78 84 85 CONECT 84 83 CONECT 85 83 86 185 CONECT 86 85 87 90 186 CONECT 87 86 88 187 188 CONECT 88 87 89 189 190 CONECT 89 88 191 192 CONECT 90 86 91 92 CONECT 91 90 CONECT 92 90 93 193 CONECT 93 92 94 101 194 CONECT 94 93 95 195 196 CONECT 95 94 96 100 CONECT 96 95 97 197 CONECT 97 96 98 198 CONECT 98 97 99 199 CONECT 99 98 100 200 CONECT 100 99 95 201 CONECT 101 93 102 103 CONECT 102 101 CONECT 103 101 104 CONECT 104 103 105 21 202 CONECT 105 104 203 204 205 CONECT 106 1 CONECT 107 1 CONECT 108 1 CONECT 109 2 CONECT 110 2 CONECT 111 3 CONECT 112 4 CONECT 113 4 CONECT 114 4 CONECT 115 5 CONECT 116 5 CONECT 117 6 CONECT 118 6 CONECT 119 7 CONECT 120 7 CONECT 121 8 CONECT 122 8 CONECT 123 9 CONECT 124 10 CONECT 125 11 CONECT 126 11 CONECT 127 14 CONECT 128 15 CONECT 129 16 CONECT 130 16 CONECT 131 17 CONECT 132 20 CONECT 133 21 CONECT 134 24 CONECT 135 25 CONECT 136 26 CONECT 137 26 CONECT 138 27 CONECT 139 27 CONECT 140 28 CONECT 141 28 CONECT 142 31 CONECT 143 32 CONECT 144 33 CONECT 145 33 CONECT 146 36 CONECT 147 39 CONECT 148 40 CONECT 149 40 CONECT 150 43 CONECT 151 44 CONECT 152 45 CONECT 153 45 CONECT 154 47 CONECT 155 47 CONECT 156 51 CONECT 157 52 CONECT 158 53 CONECT 159 53 CONECT 160 56 CONECT 161 59 CONECT 162 60 CONECT 163 60 CONECT 164 63 CONECT 165 64 CONECT 166 65 CONECT 167 65 CONECT 168 67 CONECT 169 68 CONECT 170 70 CONECT 171 71 CONECT 172 72 CONECT 173 73 CONECT 174 77 CONECT 175 78 CONECT 176 79 CONECT 177 80 CONECT 178 80 CONECT 179 80 CONECT 180 81 CONECT 181 81 CONECT 182 82 CONECT 183 82 CONECT 184 82 CONECT 185 85 CONECT 186 86 CONECT 187 87 CONECT 188 87 CONECT 189 88 CONECT 190 88 CONECT 191 89 CONECT 192 89 CONECT 193 92 CONECT 194 93 CONECT 195 94 CONECT 196 94 CONECT 197 96 CONECT 198 97 CONECT 199 98 CONECT 200 99 CONECT 201 100 CONECT 202 104 CONECT 203 105 CONECT 204 105 CONECT 205 105 MASTER 0 0 0 0 0 0 0 0 205 0 416 0 END SMILES for NP0022203 (Bu-2841-10)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0022203 (Bu-2841-10)InChI=1S/C68H100N16O21/c1-6-35(3)15-11-12-18-40(86)27-52(88)77-50(34-85)65(101)84-58-37(5)105-68(104)49(25-38-16-9-8-10-17-38)82-62(98)44(22-24-70)78-66(102)57(36(4)7-2)83-64(100)45(26-39-31-72-42-20-14-13-19-41(39)42)75-53(89)32-73-60(96)48(30-56(93)94)81-63(99)46(28-51(71)87)76-54(90)33-74-59(95)47(29-55(91)92)80-61(97)43(21-23-69)79-67(58)103/h8-10,13-14,16-17,19-20,31,35-37,40,43-50,57-58,72,85-86H,6-7,11-12,15,18,21-30,32-34,69-70H2,1-5H3,(H2,71,87)(H,73,96)(H,74,95)(H,75,89)(H,76,90)(H,77,88)(H,78,102)(H,79,103)(H,80,97)(H,81,99)(H,82,98)(H,83,100)(H,84,101)(H,91,92)(H,93,94)/t35-,36+,37+,40+,43+,44+,45-,46-,47-,48-,49-,50+,57+,58+/m0/s1 3D Structure for NP0022203 (Bu-2841-10) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C68H100N16O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1477.6390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1476.72489 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3S,6R,9R,12S,18S,21S,27S,30R,33R,34R)-6,30-bis(2-aminoethyl)-3-benzyl-9-[(2R)-butan-2-yl]-21-(carbamoylmethyl)-18-(carboxymethyl)-33-[(2R)-3-hydroxy-2-[(3R,8S)-3-hydroxy-8-methyldecanamido]propanamido]-12-[(1H-indol-3-yl)methyl]-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-27-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3S,6R,9R,12S,18S,21S,27S,30R,33R,34R)-6,30-bis(2-aminoethyl)-3-benzyl-9-[(2R)-butan-2-yl]-21-(carbamoylmethyl)-18-(carboxymethyl)-33-[(2R)-3-hydroxy-2-[(3R,8S)-3-hydroxy-8-methyldecanamido]propanamido]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontan-27-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCC(O)CC(=O)NC(CO)C(=O)NC1C(C)OC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)CNC(=O)C(CC(O)=O)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(CC(O)=O)NC(=O)C(CCN)NC1=O)C(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H100N16O21/c1-6-35(3)15-11-12-18-40(86)27-52(88)77-50(34-85)65(101)84-58-37(5)105-68(104)49(25-38-16-9-8-10-17-38)82-62(98)44(22-24-70)78-66(102)57(36(4)7-2)83-64(100)45(26-39-31-72-42-20-14-13-19-41(39)42)75-53(89)32-73-60(96)48(30-56(93)94)81-63(99)46(28-51(71)87)76-54(90)33-74-59(95)47(29-55(91)92)80-61(97)43(21-23-69)79-67(58)103/h8-10,13-14,16-17,19-20,31,35-37,40,43-50,57-58,72,85-86H,6-7,11-12,15,18,21-30,32-34,69-70H2,1-5H3,(H2,71,87)(H,73,96)(H,74,95)(H,75,89)(H,76,90)(H,77,88)(H,78,102)(H,79,103)(H,80,97)(H,81,99)(H,82,98)(H,83,100)(H,84,101)(H,91,92)(H,93,94) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FTXBOLNDVPQAFJ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic 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 | NPA014489 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444286 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587122 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
