Showing NP-Card for strigaibol E (NP0333525)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-06-26 09:16:07 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-03 04:22:47 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0333525 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/2981 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | strigaibol E | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on strigaibol E. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0333525 (strigaibol E)
Mrv2104 03102311512D
133133 0 0 1 0 999 V2000
14.3733 8.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5913 8.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.9091 6.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.0018 4.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6191 4.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6472 3.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8652 3.1436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0333525 (strigaibol E)
Mrv2104 03102311512D
133133 0 0 1 0 999 V2000
14.3733 8.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5913 8.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4281 7.6932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6461 7.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3832 8.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9091 6.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8641 7.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7009 6.3585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9189 6.0956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3002 6.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7557 5.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9737 5.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8104 4.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0018 4.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6191 4.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6472 3.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8652 3.1436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7020 2.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.5387 1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6609 -6.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5301 -6.7257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9776 -5.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1689 -5.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0742 -6.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7697 -7.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6955 -9.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4581 -10.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 -10.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4033 -11.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8587 -10.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0317 -8.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0511 -8.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8331 -8.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9963 -7.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1048 -5.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2133 -4.1148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3218 -2.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2476 -0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4108 0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7921 1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0101 0.7572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9554 1.8288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1928 0.7373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1574 0.9805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2659 2.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3744 4.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2454 7.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9726 9.0476 0.0000 O 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
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
9 8 1 0 0 0 0
9 10 1 6 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
23 28 1 0 0 0 0
28 29 1 0 0 0 0
30 29 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
38 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
43 46 1 0 0 0 0
46 47 1 0 0 0 0
48 47 1 1 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
51 50 1 1 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
62 61 1 6 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
69 72 1 0 0 0 0
72 73 1 0 0 0 0
74 73 1 6 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
77 76 1 1 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 2 0 0 0 0
77 83 1 0 0 0 0
83 84 1 0 0 0 0
85 84 1 1 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
85 90 1 0 0 0 0
90 91 1 0 0 0 0
83 92 2 0 0 0 0
75 93 2 0 0 0 0
74 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 2 0 0 0 0
72 99 2 0 0 0 0
67100 2 0 0 0 0
65101 1 0 0 0 0
63102 2 0 0 0 0
62103 1 0 0 0 0
103104 1 0 0 0 0
103105 1 0 0 0 0
60106 2 0 0 0 0
59107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
58109 1 0 0 0 0
57110 2 0 0 0 0
52111 2 0 0 0 0
51112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
113115 1 0 0 0 0
49116 2 0 0 0 0
48117 1 0 0 0 0
117118 1 0 0 0 0
46119 2 0 0 0 0
41120 2 0 0 0 0
36121 2 0 0 0 0
31122 2 0 0 0 0
30123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
125127 2 0 0 0 0
28128 2 0 0 0 0
21129 2 0 0 0 0
16130 2 0 0 0 0
11131 2 0 0 0 0
7132 2 0 0 0 0
2133 2 0 0 0 0
M END
> <DATABASE_ID>
NP0333525
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)C[C@@H](CO)NC(=O)[C@H](CCC(C)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C88H153N21O24/c1-44(2)39-51(42-110)92-63(117)52(33-32-48(9)112)93-64(118)53(34-36-59(89)114)96-72(126)81(14,15)106-77(131)86(24,25)104-70(124)61(47(7)8)99-69(123)58-31-30-38-109(58)79(133)88(28,29)103-68(122)56(41-46(5)6)95-66(120)57(43-111)98-74(128)83(18,19)107-78(132)87(26,27)108-76(130)85(22,23)102-67(121)54(35-37-60(90)115)94-65(119)55(40-45(3)4)97-73(127)82(16,17)105-75(129)84(20,21)101-62(116)49(10)91-71(125)80(12,13)100-50(11)113/h44-47,49,51-58,61,110-111H,30-43H2,1-29H3,(H2,89,114)(H2,90,115)(H,91,125)(H,92,117)(H,93,118)(H,94,119)(H,95,120)(H,96,126)(H,97,127)(H,98,128)(H,99,123)(H,100,113)(H,101,116)(H,102,121)(H,103,122)(H,104,124)(H,105,129)(H,106,131)(H,107,132)(H,108,130)/t49-,51-,52-,53-,54-,55-,56-,57-,58?,61+/m0/s1
> <INCHI_KEY>
ZPLZGQCVDJXQKZ-BLABSSAISA-N
> <FORMULA>
C88H153N21O24
> <MOLECULAR_WEIGHT>
1889.315
> <EXACT_MASS>
1888.139734891
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
286
> <JCHEM_AVERAGE_POLARIZABILITY>
200.50232412604683
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[1-({1-[(1-{[(1S)-1-{[(1S)-1-{[1-(2-{[(1R)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-4-oxopentyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]-2-[(2S)-2-(2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]pentanediamide
> <JCHEM_LOGP>
-5.310718745999996
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.707828974495065
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.31388941284967
> <JCHEM_POLAR_SURFACE_AREA>
687.8200000000003
> <JCHEM_REFRACTIVITY>
482.66250000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[1-({1-[(1-{[(1S)-1-{[(1S)-1-{[1-(2-{[(1R)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-4-oxopentyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]-2-[(2S)-2-(2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0333525 (strigaibol E)HEADER PROTEIN 10-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 10-MAR-23 0 HETATM 1 C UNK 0 26.830 16.361 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 25.370 15.870 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 25.066 14.361 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 23.606 13.870 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 23.115 15.329 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 24.097 12.410 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 22.146 13.379 0.000 0.00 0.00 C+0 HETATM 8 N UNK 0 21.842 11.869 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 20.382 11.378 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 19.227 12.397 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 20.077 9.869 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 18.618 9.378 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 18.313 7.868 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 16.803 8.173 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 19.822 7.564 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 18.008 6.359 0.000 0.00 0.00 C+0 HETATM 17 N UNK 0 16.548 5.868 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 16.244 4.359 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 14.734 4.663 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 17.753 4.054 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 15.939 2.849 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 14.479 2.358 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 14.175 0.849 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 15.329 -0.170 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 15.025 -1.680 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 16.180 -2.698 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 13.565 -2.171 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 12.715 0.358 0.000 0.00 0.00 C+0 HETATM 29 N UNK 0 12.410 -1.152 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 10.950 -1.643 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 10.646 -3.152 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 9.186 -3.643 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 8.881 -5.153 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 7.372 -4.848 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 10.391 -5.457 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 8.577 -6.662 0.000 0.00 0.00 C+0 HETATM 37 N UNK 0 7.117 -7.153 0.000 0.00 0.00 N+0 HETATM 38 C UNK 0 6.812 -8.663 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 5.303 -8.358 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 8.322 -8.967 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 6.507 -10.172 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 5.048 -10.663 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 4.743 -12.173 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 3.233 -11.868 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 6.252 -12.477 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 4.438 -13.682 0.000 0.00 0.00 C+0 HETATM 47 N UNK 0 2.979 -14.173 0.000 0.00 0.00 N+0 HETATM 48 C UNK 0 2.674 -15.683 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 1.214 -16.173 0.000 0.00 0.00 C+0 HETATM 50 N UNK 0 0.909 -17.683 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 -0.550 -18.174 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.705 -17.155 0.000 0.00 0.00 C+0 HETATM 53 N UNK 0 -1.401 -15.646 0.000 0.00 0.00 N+0 HETATM 54 C UNK 0 -2.555 -14.627 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.537 -13.472 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.574 -15.782 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.710 -13.608 0.000 0.00 0.00 C+0 HETATM 58 N UNK 0 -3.406 -12.099 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 -4.448 -10.965 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.978 -11.141 0.000 0.00 0.00 C+0 HETATM 61 N UNK 0 -6.896 -9.905 0.000 0.00 0.00 N+0 HETATM 62 C UNK 0 -8.425 -10.082 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -9.343 -8.845 0.000 0.00 0.00 C+0 HETATM 64 N UNK 0 -8.731 -7.432 0.000 0.00 0.00 N+0 HETATM 65 C UNK 0 -9.649 -6.195 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.413 -5.277 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -10.567 -4.959 0.000 0.00 0.00 C+0 HETATM 68 N UNK 0 -9.955 -3.546 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 -10.873 -2.309 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -9.637 -1.391 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -12.110 -3.227 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -11.791 -1.072 0.000 0.00 0.00 C+0 HETATM 73 N UNK 0 -13.321 -1.249 0.000 0.00 0.00 N+0 HETATM 74 C UNK 0 -14.239 -0.013 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -15.769 -0.189 0.000 0.00 0.00 C+0 HETATM 76 N UNK 0 -16.686 1.047 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 -18.216 0.871 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -18.828 -0.542 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -20.358 -0.719 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -20.970 -2.132 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -20.052 -3.369 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -22.500 -2.309 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -19.134 2.107 0.000 0.00 0.00 C+0 HETATM 84 N UNK 0 -20.664 1.931 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 -21.582 3.167 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -23.112 2.991 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -24.030 4.227 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -25.559 4.050 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -23.418 5.640 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -20.970 4.580 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 -21.888 5.817 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -18.522 3.520 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -16.380 -1.602 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 -13.627 1.401 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -12.097 1.577 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -11.485 2.991 0.000 0.00 0.00 C+0 HETATM 97 N UNK 0 -12.403 4.227 0.000 0.00 0.00 N+0 HETATM 98 O UNK 0 -9.955 3.167 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -11.179 0.341 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -12.097 -5.135 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 -10.886 -7.113 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 -10.873 -9.022 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 -9.037 -11.495 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -8.119 -12.731 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -10.567 -11.671 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 -6.590 -12.555 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 -3.691 -9.623 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 -2.182 -9.928 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 -2.005 -11.458 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 -5.170 -14.099 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 -3.165 -17.646 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 -0.855 -19.683 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 -2.315 -20.174 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 -2.619 -21.684 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 -3.470 -19.156 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 0.059 -15.155 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 3.829 -16.701 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 5.288 -16.210 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 5.593 -14.701 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 7.662 -11.191 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 9.731 -7.681 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 11.801 -4.171 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 9.795 -0.624 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 10.100 0.886 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 8.945 1.904 0.000 0.00 0.00 C+0 HETATM 126 N UNK 0 7.486 1.413 0.000 0.00 0.00 N+0 HETATM 127 O UNK 0 9.250 3.414 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 11.560 1.376 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 17.094 1.830 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 19.163 5.340 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 21.232 8.850 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 20.991 14.398 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 24.216 16.889 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 133 CONECT 3 2 4 CONECT 4 3 5 6 7 CONECT 5 4 CONECT 6 4 CONECT 7 4 8 132 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 131 CONECT 12 11 13 CONECT 13 12 14 15 16 CONECT 14 13 CONECT 15 13 CONECT 16 13 17 130 CONECT 17 16 18 CONECT 18 17 19 20 21 CONECT 19 18 CONECT 20 18 CONECT 21 18 22 129 CONECT 22 21 23 CONECT 23 22 24 28 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 CONECT 28 23 29 128 CONECT 29 28 30 CONECT 30 29 31 123 CONECT 31 30 32 122 CONECT 32 31 33 CONECT 33 32 34 35 36 CONECT 34 33 CONECT 35 33 CONECT 36 33 37 121 CONECT 37 36 38 CONECT 38 37 39 40 41 CONECT 39 38 CONECT 40 38 CONECT 41 38 42 120 CONECT 42 41 43 CONECT 43 42 44 45 46 CONECT 44 43 CONECT 45 43 CONECT 46 43 47 119 CONECT 47 46 48 CONECT 48 47 49 117 CONECT 49 48 50 116 CONECT 50 49 51 CONECT 51 50 52 112 CONECT 52 51 53 111 CONECT 53 52 54 CONECT 54 53 55 56 57 CONECT 55 54 CONECT 56 54 CONECT 57 54 58 110 CONECT 58 57 59 109 CONECT 59 58 60 107 CONECT 60 59 61 106 CONECT 61 60 62 CONECT 62 61 63 103 CONECT 63 62 64 102 CONECT 64 63 65 CONECT 65 64 66 67 101 CONECT 66 65 CONECT 67 65 68 100 CONECT 68 67 69 CONECT 69 68 70 71 72 CONECT 70 69 CONECT 71 69 CONECT 72 69 73 99 CONECT 73 72 74 CONECT 74 73 75 94 CONECT 75 74 76 93 CONECT 76 75 77 CONECT 77 76 78 83 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 CONECT 83 77 84 92 CONECT 84 83 85 CONECT 85 84 86 90 CONECT 86 85 87 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 CONECT 90 85 91 CONECT 91 90 CONECT 92 83 CONECT 93 75 CONECT 94 74 95 CONECT 95 94 96 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 CONECT 99 72 CONECT 100 67 CONECT 101 65 CONECT 102 63 CONECT 103 62 104 105 CONECT 104 103 CONECT 105 103 CONECT 106 60 CONECT 107 59 108 CONECT 108 107 109 CONECT 109 108 58 CONECT 110 57 CONECT 111 52 CONECT 112 51 113 CONECT 113 112 114 115 CONECT 114 113 CONECT 115 113 CONECT 116 49 CONECT 117 48 118 CONECT 118 117 CONECT 119 46 CONECT 120 41 CONECT 121 36 CONECT 122 31 CONECT 123 30 124 CONECT 124 123 125 CONECT 125 124 126 127 CONECT 126 125 CONECT 127 125 CONECT 128 28 CONECT 129 21 CONECT 130 16 CONECT 131 11 CONECT 132 7 CONECT 133 2 MASTER 0 0 0 0 0 0 0 0 133 0 266 0 END SMILES for NP0333525 (strigaibol E)CC(C)C[C@@H](CO)NC(=O)[C@H](CCC(C)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(C)C INCHI for NP0333525 (strigaibol E)InChI=1S/C88H153N21O24/c1-44(2)39-51(42-110)92-63(117)52(33-32-48(9)112)93-64(118)53(34-36-59(89)114)96-72(126)81(14,15)106-77(131)86(24,25)104-70(124)61(47(7)8)99-69(123)58-31-30-38-109(58)79(133)88(28,29)103-68(122)56(41-46(5)6)95-66(120)57(43-111)98-74(128)83(18,19)107-78(132)87(26,27)108-76(130)85(22,23)102-67(121)54(35-37-60(90)115)94-65(119)55(40-45(3)4)97-73(127)82(16,17)105-75(129)84(20,21)101-62(116)49(10)91-71(125)80(12,13)100-50(11)113/h44-47,49,51-58,61,110-111H,30-43H2,1-29H3,(H2,89,114)(H2,90,115)(H,91,125)(H,92,117)(H,93,118)(H,94,119)(H,95,120)(H,96,126)(H,97,127)(H,98,128)(H,99,123)(H,100,113)(H,101,116)(H,102,121)(H,103,122)(H,104,124)(H,105,129)(H,106,131)(H,107,132)(H,108,130)/t49-,51-,52-,53-,54-,55-,56-,57-,58?,61+/m0/s1 3D Structure for NP0333525 (strigaibol E) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C88H153N21O24 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1889.3150 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1888.13973 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[1-({1-[(1-{[(1S)-1-{[(1S)-1-{[1-(2-{[(1R)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-4-oxopentyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]-2-[(2S)-2-(2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[1-({1-[(1-{[(1S)-1-{[(1S)-1-{[1-(2-{[(1R)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-4-oxopentyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]-2-[(2S)-2-(2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H](CO)NC(=O)[C@H](CCC(C)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C88H153N21O24/c1-44(2)39-51(42-110)92-63(117)52(33-32-48(9)112)93-64(118)53(34-36-59(89)114)96-72(126)81(14,15)106-77(131)86(24,25)104-70(124)61(47(7)8)99-69(123)58-31-30-38-109(58)79(133)88(28,29)103-68(122)56(41-46(5)6)95-66(120)57(43-111)98-74(128)83(18,19)107-78(132)87(26,27)108-76(130)85(22,23)102-67(121)54(35-37-60(90)115)94-65(119)55(40-45(3)4)97-73(127)82(16,17)105-75(129)84(20,21)101-62(116)49(10)91-71(125)80(12,13)100-50(11)113/h44-47,49,51-58,61,110-111H,30-43H2,1-29H3,(H2,89,114)(H2,90,115)(H,91,125)(H,92,117)(H,93,118)(H,94,119)(H,95,120)(H,96,126)(H,97,127)(H,98,128)(H,99,123)(H,100,113)(H,101,116)(H,102,121)(H,103,122)(H,104,124)(H,105,129)(H,106,131)(H,107,132)(H,108,130)/t49-,51-,52-,53-,54-,55-,56-,57-,58?,61+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZPLZGQCVDJXQKZ-BLABSSAISA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
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