Showing NP-Card for Trichoguizaibol K (NP0333503)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-06-25 10:54:16 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-06-25 11:08:34 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0333503 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichoguizaibol K | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0333503 (Trichoguizaibol K)
Mrv2104 03092313292D
127127 0 0 1 0 999 V2000
14.1759 -13.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3689 -13.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8169 -12.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1140 -14.3835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3070 -14.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1355 -13.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4786 -15.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5001 -14.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2451 -15.5112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4382 -15.6827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8861 -15.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1411 -14.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1832 -16.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3762 -16.6389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1213 -17.4235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6733 -18.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3143 -17.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0594 -18.3796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2524 -18.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0809 -17.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4239 -19.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8109 -19.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4454 -18.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1905 -19.5073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3835 -19.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2120 -18.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5551 -20.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9420 -21.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5766 -19.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5147 -20.8065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2597 -21.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4527 -21.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 -22.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5 7 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
10 9 1 1 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
10 13 1 0 0 0 0
13 14 1 0 0 0 0
15 14 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
19 23 1 0 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
27 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
31 30 1 6 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
31 37 1 0 0 0 0
37 38 1 0 0 0 0
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39 40 1 0 0 0 0
39 41 1 0 0 0 0
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43 44 1 0 0 0 0
45 44 1 6 0 0 0
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46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
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50 51 1 0 0 0 0
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61 63 1 0 0 0 0
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13126 2 0 0 0 0
8127 2 0 0 0 0
M END
3D SDF for NP0333503 (Trichoguizaibol K)
Mrv2104 03092313292D
127127 0 0 1 0 999 V2000
14.1759 -13.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3689 -13.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8169 -12.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1140 -14.3835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3070 -14.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1355 -13.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4786 -15.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5001 -14.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2451 -15.5112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4382 -15.6827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8861 -15.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1411 -14.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1832 -16.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3762 -16.6389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1213 -17.4235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6733 -18.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3143 -17.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0594 -18.3796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2524 -18.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0809 -17.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4239 -19.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8109 -19.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4454 -18.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1905 -19.5073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3835 -19.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2120 -18.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5551 -20.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9420 -21.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5766 -19.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3216 -20.6350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5147 -20.8065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2597 -21.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1978 -22.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0094 -16.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2851 -8.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5489 -8.1101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3252 -6.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5405 -6.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5405 -7.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3871 -8.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5379 -10.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6888 -12.9348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7742 -14.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8164 -16.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3684 -17.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1557 -20.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0245 -19.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8934 -18.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7623 -16.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7352 -17.0804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9480 -14.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
10 9 1 1 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
10 13 1 0 0 0 0
13 14 1 0 0 0 0
15 14 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
19 23 1 0 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
27 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
31 30 1 6 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
31 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
39 43 1 0 0 0 0
43 44 1 0 0 0 0
45 44 1 6 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
45 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
52 55 1 0 0 0 0
55 56 1 0 0 0 0
57 56 1 0 0 0 0
57 58 1 1 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
61 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
66 69 1 0 0 0 0
69 70 1 0 0 0 0
71 70 1 0 0 0 0
71 72 1 6 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
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
77 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
82 85 1 0 0 0 0
85 86 1 0 0 0 0
87 86 1 6 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
90 89 1 6 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
90 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
88 99 2 0 0 0 0
87100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
102104 2 0 0 0 0
85105 2 0 0 0 0
80106 2 0 0 0 0
75107 2 0 0 0 0
74108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
109111 1 0 0 0 0
72112 2 0 0 0 0
71113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
70115 1 0 0 0 0
69116 2 0 0 0 0
64117 2 0 0 0 0
59118 2 0 0 0 0
55119 2 0 0 0 0
50120 2 0 0 0 0
43121 2 0 0 0 0
37122 2 0 0 0 0
29123 2 0 0 0 0
23124 2 0 0 0 0
17125 2 0 0 0 0
13126 2 0 0 0 0
8127 2 0 0 0 0
M END
> <DATABASE_ID>
NP0333503
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC(C)(NC(=O)[C@@H](CCC(N)=O)NC(=O)C(C)(CC)NC(=O)C(C)(CC)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](COC(C)=O)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C84H146N20O23/c1-29-82(26,100-63(114)51(35-37-58(86)109)92-73(124)83(27,30-2)103-74(125)84(28,31-3)99-60(111)46(10)87-62(113)54(41-105)94-68(119)76(14,15)95-48(12)106)72(123)93-53(40-44(6)7)65(116)97-77(16,17)67(118)88-47(11)59(110)96-79(20,21)71(122)102-81(24,25)75(126)104-38-32-33-56(104)66(117)89-52(39-43(4)5)64(115)98-80(22,23)70(121)101-78(18,19)69(120)91-50(34-36-57(85)108)61(112)90-55(45(8)9)42-127-49(13)107/h43-47,50-56,105H,29-42H2,1-28H3,(H2,85,108)(H2,86,109)(H,87,113)(H,88,118)(H,89,117)(H,90,112)(H,91,120)(H,92,124)(H,93,123)(H,94,119)(H,95,106)(H,96,110)(H,97,116)(H,98,115)(H,99,111)(H,100,114)(H,101,121)(H,102,122)(H,103,125)/t46-,47+,50-,51+,52+,53+,54+,55-,56-,82?,83?,84?/m0/s1
> <INCHI_KEY>
IRLYMAYFAGAXDY-SKPFMMRXSA-N
> <FORMULA>
C84H146N20O23
> <MOLECULAR_WEIGHT>
1804.209
> <EXACT_MASS>
1803.086971041
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
273
> <JCHEM_AVERAGE_POLARIZABILITY>
191.24858670383531
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(2S)-4-carbamoyl-2-(2-{2-[(2R)-2-{[(2S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylbutanamido}-2-methylbutanamido)butanamido]-2-methylbutanamido}-4-methylpentanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-3-methylbutyl acetate
> <JCHEM_LOGP>
-3.9960921273333265
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.730260488315961
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.35216671862763
> <JCHEM_POLAR_SURFACE_AREA>
647.7200000000003
> <JCHEM_REFRACTIVITY>
460.0735000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
52
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-4-carbamoyl-2-(2-{2-[(2R)-2-{[(2S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylbutanamido}-2-methylbutanamido)butanamido]-2-methylbutanamido}-4-methylpentanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-3-methylbutyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0333503 (Trichoguizaibol K)HEADER PROTEIN 09-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-MAR-23 0 HETATM 1 O UNK 0 26.462 -25.064 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 24.955 -25.385 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 23.925 -24.240 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 24.479 -26.849 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 22.973 -27.169 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 22.653 -25.663 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 23.293 -28.676 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 21.467 -27.490 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 20.991 -28.954 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 19.485 -29.274 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 18.454 -28.130 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 18.930 -26.665 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 19.009 -30.739 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 17.502 -31.059 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 17.026 -32.524 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 18.057 -33.668 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 15.520 -32.844 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 15.044 -34.309 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 13.538 -34.629 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 13.218 -33.123 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 13.858 -36.135 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 12.714 -37.166 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 12.032 -34.949 0.000 0.00 0.00 C+0 HETATM 24 N UNK 0 11.556 -36.414 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 10.049 -36.734 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 9.729 -35.228 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 10.369 -38.240 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 9.225 -39.271 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 8.543 -37.054 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 8.067 -38.519 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 6.561 -38.839 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.085 -40.303 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4.578 -40.624 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 4.103 -42.088 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 5.133 -43.233 0.000 0.00 0.00 N+0 HETATM 36 O UNK 0 2.596 -42.408 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 5.530 -37.694 0.000 0.00 0.00 C+0 HETATM 38 N UNK 0 6.006 -36.230 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 4.976 -35.085 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 6.120 -34.055 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 3.831 -36.116 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 2.367 -35.640 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 3.945 -33.941 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 2.439 -34.261 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 1.408 -33.117 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.098 -33.437 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.574 -34.901 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 0.457 -36.046 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.080 -35.222 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 1.884 -31.652 0.000 0.00 0.00 C+0 HETATM 51 N UNK 0 0.854 -30.508 0.000 0.00 0.00 N+0 HETATM 52 C UNK 0 1.330 -29.043 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 2.794 -29.519 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.135 -28.567 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 1.806 -27.578 0.000 0.00 0.00 C+0 HETATM 56 N UNK 0 0.775 -26.434 0.000 0.00 0.00 N+0 HETATM 57 C UNK 0 1.251 -24.969 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 2.757 -24.649 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 0.221 -23.825 0.000 0.00 0.00 C+0 HETATM 60 N UNK 0 0.696 -22.360 0.000 0.00 0.00 N+0 HETATM 61 C UNK 0 -0.334 -21.216 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 0.810 -20.185 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.478 -22.246 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.364 -20.071 0.000 0.00 0.00 C+0 HETATM 65 N UNK 0 -0.889 -18.607 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 -1.919 -17.462 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.775 -16.432 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.064 -18.493 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.950 -16.318 0.000 0.00 0.00 C+0 HETATM 70 N UNK 0 -2.474 -14.853 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 -3.379 -13.607 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.919 -13.607 0.000 0.00 0.00 C+0 HETATM 73 N UNK 0 -5.689 -12.274 0.000 0.00 0.00 N+0 HETATM 74 C UNK 0 -7.229 -12.274 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -7.999 -10.940 0.000 0.00 0.00 C+0 HETATM 76 N UNK 0 -9.539 -10.940 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 -10.309 -9.606 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -8.975 -8.836 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -11.643 -10.376 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -11.079 -8.273 0.000 0.00 0.00 C+0 HETATM 81 N UNK 0 -12.619 -8.273 0.000 0.00 0.00 N+0 HETATM 82 C UNK 0 -13.389 -6.939 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -12.055 -6.169 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -14.723 -7.709 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -14.159 -5.605 0.000 0.00 0.00 C+0 HETATM 86 N UNK 0 -15.699 -5.605 0.000 0.00 0.00 N+0 HETATM 87 C UNK 0 -16.469 -4.272 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -18.009 -4.272 0.000 0.00 0.00 C+0 HETATM 89 N UNK 0 -18.779 -2.938 0.000 0.00 0.00 N+0 HETATM 90 C UNK 0 -20.319 -2.938 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -21.089 -4.272 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -22.629 -4.272 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -20.319 -5.605 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -21.089 -1.604 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 -22.629 -1.604 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 -23.399 -0.270 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -24.939 -0.270 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 -22.629 1.063 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -18.779 -5.605 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 -15.699 -2.938 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -14.159 -2.938 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -13.389 -1.604 0.000 0.00 0.00 C+0 HETATM 103 N UNK 0 -14.159 -0.270 0.000 0.00 0.00 N+0 HETATM 104 O UNK 0 -11.849 -1.604 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 -13.389 -4.272 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 -10.309 -6.939 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 -7.229 -9.606 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 -7.999 -13.607 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 -7.229 -14.941 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 -5.689 -14.941 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 -7.999 -16.275 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 -4.758 -15.139 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 -2.474 -12.361 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 -1.009 -12.837 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 -1.009 -14.377 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 -4.456 -16.638 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 -2.871 -20.391 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 -1.286 -24.145 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 3.312 -27.258 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 3.391 -31.332 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 4.421 -32.476 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 4.024 -38.015 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 7.512 -35.910 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 11.001 -33.805 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 14.490 -31.700 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 20.039 -31.883 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 20.436 -26.345 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 7 8 CONECT 6 5 CONECT 7 5 CONECT 8 5 9 127 CONECT 9 8 10 CONECT 10 9 11 13 CONECT 11 10 12 CONECT 12 11 CONECT 13 10 14 126 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 125 CONECT 18 17 19 CONECT 19 18 20 21 23 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 CONECT 23 19 24 124 CONECT 24 23 25 CONECT 25 24 26 27 29 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 CONECT 29 25 30 123 CONECT 30 29 31 CONECT 31 30 32 37 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 CONECT 37 31 38 122 CONECT 38 37 39 CONECT 39 38 40 41 43 CONECT 40 39 CONECT 41 39 42 CONECT 42 41 CONECT 43 39 44 121 CONECT 44 43 45 CONECT 45 44 46 50 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 CONECT 50 45 51 120 CONECT 51 50 52 CONECT 52 51 53 54 55 CONECT 53 52 CONECT 54 52 CONECT 55 52 56 119 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 118 CONECT 60 59 61 CONECT 61 60 62 63 64 CONECT 62 61 CONECT 63 61 CONECT 64 61 65 117 CONECT 65 64 66 CONECT 66 65 67 68 69 CONECT 67 66 CONECT 68 66 CONECT 69 66 70 116 CONECT 70 69 71 115 CONECT 71 70 72 113 CONECT 72 71 73 112 CONECT 73 72 74 CONECT 74 73 75 108 CONECT 75 74 76 107 CONECT 76 75 77 CONECT 77 76 78 79 80 CONECT 78 77 CONECT 79 77 CONECT 80 77 81 106 CONECT 81 80 82 CONECT 82 81 83 84 85 CONECT 83 82 CONECT 84 82 CONECT 85 82 86 105 CONECT 86 85 87 CONECT 87 86 88 100 CONECT 88 87 89 99 CONECT 89 88 90 CONECT 90 89 91 94 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 CONECT 94 90 95 CONECT 95 94 96 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 CONECT 99 88 CONECT 100 87 101 CONECT 101 100 102 CONECT 102 101 103 104 CONECT 103 102 CONECT 104 102 CONECT 105 85 CONECT 106 80 CONECT 107 75 CONECT 108 74 109 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 CONECT 112 72 CONECT 113 71 114 CONECT 114 113 115 CONECT 115 114 70 CONECT 116 69 CONECT 117 64 CONECT 118 59 CONECT 119 55 CONECT 120 50 CONECT 121 43 CONECT 122 37 CONECT 123 29 CONECT 124 23 CONECT 125 17 CONECT 126 13 CONECT 127 8 MASTER 0 0 0 0 0 0 0 0 127 0 254 0 END SMILES for NP0333503 (Trichoguizaibol K)CCC(C)(NC(=O)[C@@H](CCC(N)=O)NC(=O)C(C)(CC)NC(=O)C(C)(CC)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](COC(C)=O)C(C)C INCHI for NP0333503 (Trichoguizaibol K)InChI=1S/C84H146N20O23/c1-29-82(26,100-63(114)51(35-37-58(86)109)92-73(124)83(27,30-2)103-74(125)84(28,31-3)99-60(111)46(10)87-62(113)54(41-105)94-68(119)76(14,15)95-48(12)106)72(123)93-53(40-44(6)7)65(116)97-77(16,17)67(118)88-47(11)59(110)96-79(20,21)71(122)102-81(24,25)75(126)104-38-32-33-56(104)66(117)89-52(39-43(4)5)64(115)98-80(22,23)70(121)101-78(18,19)69(120)91-50(34-36-57(85)108)61(112)90-55(45(8)9)42-127-49(13)107/h43-47,50-56,105H,29-42H2,1-28H3,(H2,85,108)(H2,86,109)(H,87,113)(H,88,118)(H,89,117)(H,90,112)(H,91,120)(H,92,124)(H,93,123)(H,94,119)(H,95,106)(H,96,110)(H,97,116)(H,98,115)(H,99,111)(H,100,114)(H,101,121)(H,102,122)(H,103,125)/t46-,47+,50-,51+,52+,53+,54+,55-,56-,82?,83?,84?/m0/s1 3D Structure for NP0333503 (Trichoguizaibol K) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C84H146N20O23 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1804.2090 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1803.08697 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-[(2S)-4-carbamoyl-2-(2-{2-[(2R)-2-{[(2S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylbutanamido}-2-methylbutanamido)butanamido]-2-methylbutanamido}-4-methylpentanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-3-methylbutyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-[(2S)-4-carbamoyl-2-(2-{2-[(2R)-2-{[(2S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylbutanamido}-2-methylbutanamido)butanamido]-2-methylbutanamido}-4-methylpentanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-3-methylbutyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)[C@@H](CCC(N)=O)NC(=O)C(C)(CC)NC(=O)C(C)(CC)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](COC(C)=O)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C84H146N20O23/c1-29-82(26,100-63(114)51(35-37-58(86)109)92-73(124)83(27,30-2)103-74(125)84(28,31-3)99-60(111)46(10)87-62(113)54(41-105)94-68(119)76(14,15)95-48(12)106)72(123)93-53(40-44(6)7)65(116)97-77(16,17)67(118)88-47(11)59(110)96-79(20,21)71(122)102-81(24,25)75(126)104-38-32-33-56(104)66(117)89-52(39-43(4)5)64(115)98-80(22,23)70(121)101-78(18,19)69(120)91-50(34-36-57(85)108)61(112)90-55(45(8)9)42-127-49(13)107/h43-47,50-56,105H,29-42H2,1-28H3,(H2,85,108)(H2,86,109)(H,87,113)(H,88,118)(H,89,117)(H,90,112)(H,91,120)(H,92,124)(H,93,123)(H,94,119)(H,95,106)(H,96,110)(H,97,116)(H,98,115)(H,99,111)(H,100,114)(H,101,121)(H,102,122)(H,103,125)/t46-,47+,50-,51+,52+,53+,54+,55-,56-,82?,83?,84?/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IRLYMAYFAGAXDY-SKPFMMRXSA-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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| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
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| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
