Showing NP-Card for strigaibol C (NP0333523)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-06-26 09:08:56 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-06-26 09:23:29 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0333523 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | strigaibol C | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0333523 (strigaibol C)
Mrv2104 03102311432D
134134 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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10.3002 6.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.6472 3.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0333523 (strigaibol C)
Mrv2104 03102311432D
134134 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
9.5182 6.3783 0.0000 O 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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-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 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 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
19 22 1 0 0 0 0
22 23 1 0 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
24 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 1 0 0 0 0
34 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
39 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
44 47 1 0 0 0 0
47 48 1 0 0 0 0
49 48 1 1 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
52 51 1 1 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
55 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
61 62 1 0 0 0 0
63 62 1 6 0 0 0
63 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
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
70 73 1 0 0 0 0
73 74 1 0 0 0 0
75 74 1 6 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
78 77 1 1 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 2 0 0 0 0
78 84 1 0 0 0 0
84 85 1 0 0 0 0
86 85 1 1 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
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88 90 1 0 0 0 0
86 91 1 0 0 0 0
91 92 1 0 0 0 0
84 93 2 0 0 0 0
76 94 2 0 0 0 0
75 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
97 99 2 0 0 0 0
73100 2 0 0 0 0
68101 2 0 0 0 0
66102 1 0 0 0 0
64103 2 0 0 0 0
63104 1 0 0 0 0
104105 1 0 0 0 0
104106 1 0 0 0 0
61107 2 0 0 0 0
60108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
59110 1 0 0 0 0
58111 2 0 0 0 0
53112 2 0 0 0 0
52113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
114116 1 0 0 0 0
50117 2 0 0 0 0
49118 1 0 0 0 0
118119 1 0 0 0 0
47120 2 0 0 0 0
42121 2 0 0 0 0
37122 2 0 0 0 0
32123 2 0 0 0 0
31124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
126128 2 0 0 0 0
29129 2 0 0 0 0
22130 2 0 0 0 0
17131 2 0 0 0 0
12132 2 0 0 0 0
7133 2 0 0 0 0
2134 2 0 0 0 0
M END
> <DATABASE_ID>
NP0333523
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)N[C@H](C(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](CCC(C)=O)C(=O)N[C@H](CO)CC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C88H153N21O25/c1-29-47(8)61(99-74(129)83(17,18)106-75(130)85(21,22)102-67(122)56(43-112)97-71(126)80(11,12)100-49(10)114)69(124)93-53(35-37-59(90)116)65(120)101-84(19,20)76(131)108-87(25,26)78(133)107-82(15,16)73(128)96-55(42-111)64(119)94-54(40-45(4)5)66(121)103-88(27,28)79(134)109-38-30-31-57(109)68(123)98-60(46(6)7)70(125)104-86(23,24)77(132)105-81(13,14)72(127)95-52(34-36-58(89)115)63(118)92-51(33-32-48(9)113)62(117)91-50(41-110)39-44(2)3/h44-47,50-57,60-61,110-112H,29-43H2,1-28H3,(H2,89,115)(H2,90,116)(H,91,117)(H,92,118)(H,93,124)(H,94,119)(H,95,127)(H,96,128)(H,97,126)(H,98,123)(H,99,129)(H,100,114)(H,101,120)(H,102,122)(H,103,121)(H,104,125)(H,105,132)(H,106,130)(H,107,133)(H,108,131)/t47-,50-,51-,52-,53-,54-,55-,56-,57?,60+,61-/m0/s1
> <INCHI_KEY>
FABWIUHDQUJJPG-VXGIBUKMSA-N
> <FORMULA>
C88H153N21O25
> <MOLECULAR_WEIGHT>
1905.314
> <EXACT_MASS>
1904.134649511
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
287
> <JCHEM_AVERAGE_POLARIZABILITY>
201.88346744591348
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <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,3S)-2-(2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]-2-methylpropanamido}-2-methylpropanamido)-3-methylpentanamido]pentanediamide
> <JCHEM_LOGP>
-6.279674982666661
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.630553415457065
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.262774334736166
> <JCHEM_POLAR_SURFACE_AREA>
708.0500000000004
> <JCHEM_REFRACTIVITY>
484.12920000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
55
> <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,3S)-2-(2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]-2-methylpropanamido}-2-methylpropanamido)-3-methylpentanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0333523 (strigaibol C)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 O UNK 0 17.767 11.906 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 20.077 9.869 0.000 0.00 0.00 C+0 HETATM 13 N UNK 0 18.618 9.378 0.000 0.00 0.00 N+0 HETATM 14 C UNK 0 18.313 7.868 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 16.803 8.173 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 19.822 7.564 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 18.008 6.359 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 16.548 5.868 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 16.244 4.359 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 14.734 4.663 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 17.753 4.054 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 15.939 2.849 0.000 0.00 0.00 C+0 HETATM 23 N UNK 0 14.479 2.358 0.000 0.00 0.00 N+0 HETATM 24 C UNK 0 14.175 0.849 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 15.329 -0.170 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 16.789 0.321 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 15.025 -1.680 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 16.180 -2.698 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.715 0.358 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 12.410 -1.152 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 10.950 -1.643 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 10.646 -3.152 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 9.186 -3.643 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 8.881 -5.153 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 7.372 -4.848 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 10.391 -5.457 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 8.577 -6.662 0.000 0.00 0.00 C+0 HETATM 38 N UNK 0 7.117 -7.153 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 6.812 -8.663 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 5.303 -8.358 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 8.322 -8.967 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 6.507 -10.172 0.000 0.00 0.00 C+0 HETATM 43 N UNK 0 5.048 -10.663 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 4.743 -12.173 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 3.233 -11.868 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 6.252 -12.477 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 4.438 -13.682 0.000 0.00 0.00 C+0 HETATM 48 N UNK 0 2.979 -14.173 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 2.674 -15.683 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 1.214 -16.173 0.000 0.00 0.00 C+0 HETATM 51 N UNK 0 0.909 -17.683 0.000 0.00 0.00 N+0 HETATM 52 C UNK 0 -0.550 -18.174 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.705 -17.155 0.000 0.00 0.00 C+0 HETATM 54 N UNK 0 -1.401 -15.646 0.000 0.00 0.00 N+0 HETATM 55 C UNK 0 -2.555 -14.627 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.537 -13.472 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.574 -15.782 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.710 -13.608 0.000 0.00 0.00 C+0 HETATM 59 N UNK 0 -3.406 -12.099 0.000 0.00 0.00 N+0 HETATM 60 C UNK 0 -4.448 -10.965 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.978 -11.141 0.000 0.00 0.00 C+0 HETATM 62 N UNK 0 -6.896 -9.905 0.000 0.00 0.00 N+0 HETATM 63 C UNK 0 -8.425 -10.082 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -9.343 -8.845 0.000 0.00 0.00 C+0 HETATM 65 N UNK 0 -8.731 -7.432 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 -9.649 -6.195 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -8.413 -5.277 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -10.567 -4.959 0.000 0.00 0.00 C+0 HETATM 69 N UNK 0 -9.955 -3.546 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 -10.873 -2.309 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -9.637 -1.391 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -12.110 -3.227 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -11.791 -1.072 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 -13.321 -1.249 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 -14.239 -0.013 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -15.769 -0.189 0.000 0.00 0.00 C+0 HETATM 77 N UNK 0 -16.686 1.047 0.000 0.00 0.00 N+0 HETATM 78 C UNK 0 -18.216 0.871 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -18.828 -0.542 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -20.358 -0.719 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -20.970 -2.132 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -20.052 -3.369 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 -22.500 -2.309 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -19.134 2.107 0.000 0.00 0.00 C+0 HETATM 85 N UNK 0 -20.664 1.931 0.000 0.00 0.00 N+0 HETATM 86 C UNK 0 -21.582 3.167 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -23.112 2.991 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -24.030 4.227 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -25.559 4.050 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -23.418 5.640 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -20.970 4.580 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 -21.888 5.817 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -18.522 3.520 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -16.380 -1.602 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 -13.627 1.401 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -12.097 1.577 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -11.485 2.991 0.000 0.00 0.00 C+0 HETATM 98 N UNK 0 -12.403 4.227 0.000 0.00 0.00 N+0 HETATM 99 O UNK 0 -9.955 3.167 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -11.179 0.341 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 -12.097 -5.135 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 -10.886 -7.113 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 -10.873 -9.022 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 -9.037 -11.495 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -8.119 -12.731 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -10.567 -11.671 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 -6.590 -12.555 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 -3.691 -9.623 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 -2.182 -9.928 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 -2.005 -11.458 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 -5.170 -14.099 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 -3.165 -17.646 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 -0.855 -19.683 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 -2.315 -20.174 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 -2.619 -21.684 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 -3.470 -19.156 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 0.059 -15.155 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 3.829 -16.701 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 5.288 -16.210 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 5.593 -14.701 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 7.662 -11.191 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 9.731 -7.681 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 11.801 -4.171 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 9.795 -0.624 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 10.100 0.886 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 8.945 1.904 0.000 0.00 0.00 C+0 HETATM 127 N UNK 0 7.486 1.413 0.000 0.00 0.00 N+0 HETATM 128 O UNK 0 9.250 3.414 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 11.560 1.376 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 17.094 1.830 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 19.163 5.340 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 21.232 8.850 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 20.991 14.398 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 24.216 16.889 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 134 CONECT 3 2 4 CONECT 4 3 5 6 7 CONECT 5 4 CONECT 6 4 CONECT 7 4 8 133 CONECT 8 7 9 CONECT 9 8 10 12 CONECT 10 9 11 CONECT 11 10 CONECT 12 9 13 132 CONECT 13 12 14 CONECT 14 13 15 16 17 CONECT 15 14 CONECT 16 14 CONECT 17 14 18 131 CONECT 18 17 19 CONECT 19 18 20 21 22 CONECT 20 19 CONECT 21 19 CONECT 22 19 23 130 CONECT 23 22 24 CONECT 24 23 25 29 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 CONECT 29 24 30 129 CONECT 30 29 31 CONECT 31 30 32 124 CONECT 32 31 33 123 CONECT 33 32 34 CONECT 34 33 35 36 37 CONECT 35 34 CONECT 36 34 CONECT 37 34 38 122 CONECT 38 37 39 CONECT 39 38 40 41 42 CONECT 40 39 CONECT 41 39 CONECT 42 39 43 121 CONECT 43 42 44 CONECT 44 43 45 46 47 CONECT 45 44 CONECT 46 44 CONECT 47 44 48 120 CONECT 48 47 49 CONECT 49 48 50 118 CONECT 50 49 51 117 CONECT 51 50 52 CONECT 52 51 53 113 CONECT 53 52 54 112 CONECT 54 53 55 CONECT 55 54 56 57 58 CONECT 56 55 CONECT 57 55 CONECT 58 55 59 111 CONECT 59 58 60 110 CONECT 60 59 61 108 CONECT 61 60 62 107 CONECT 62 61 63 CONECT 63 62 64 104 CONECT 64 63 65 103 CONECT 65 64 66 CONECT 66 65 67 68 102 CONECT 67 66 CONECT 68 66 69 101 CONECT 69 68 70 CONECT 70 69 71 72 73 CONECT 71 70 CONECT 72 70 CONECT 73 70 74 100 CONECT 74 73 75 CONECT 75 74 76 95 CONECT 76 75 77 94 CONECT 77 76 78 CONECT 78 77 79 84 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 CONECT 84 78 85 93 CONECT 85 84 86 CONECT 86 85 87 91 CONECT 87 86 88 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 CONECT 91 86 92 CONECT 92 91 CONECT 93 84 CONECT 94 76 CONECT 95 75 96 CONECT 96 95 97 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 CONECT 100 73 CONECT 101 68 CONECT 102 66 CONECT 103 64 CONECT 104 63 105 106 CONECT 105 104 CONECT 106 104 CONECT 107 61 CONECT 108 60 109 CONECT 109 108 110 CONECT 110 109 59 CONECT 111 58 CONECT 112 53 CONECT 113 52 114 CONECT 114 113 115 116 CONECT 115 114 CONECT 116 114 CONECT 117 50 CONECT 118 49 119 CONECT 119 118 CONECT 120 47 CONECT 121 42 CONECT 122 37 CONECT 123 32 CONECT 124 31 125 CONECT 125 124 126 CONECT 126 125 127 128 CONECT 127 126 CONECT 128 126 CONECT 129 29 CONECT 130 22 CONECT 131 17 CONECT 132 12 CONECT 133 7 CONECT 134 2 MASTER 0 0 0 0 0 0 0 0 134 0 268 0 END SMILES for NP0333523 (strigaibol C)CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)N[C@H](C(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](CCC(C)=O)C(=O)N[C@H](CO)CC(C)C INCHI for NP0333523 (strigaibol C)InChI=1S/C88H153N21O25/c1-29-47(8)61(99-74(129)83(17,18)106-75(130)85(21,22)102-67(122)56(43-112)97-71(126)80(11,12)100-49(10)114)69(124)93-53(35-37-59(90)116)65(120)101-84(19,20)76(131)108-87(25,26)78(133)107-82(15,16)73(128)96-55(42-111)64(119)94-54(40-45(4)5)66(121)103-88(27,28)79(134)109-38-30-31-57(109)68(123)98-60(46(6)7)70(125)104-86(23,24)77(132)105-81(13,14)72(127)95-52(34-36-58(89)115)63(118)92-51(33-32-48(9)113)62(117)91-50(41-110)39-44(2)3/h44-47,50-57,60-61,110-112H,29-43H2,1-28H3,(H2,89,115)(H2,90,116)(H,91,117)(H,92,118)(H,93,124)(H,94,119)(H,95,127)(H,96,128)(H,97,126)(H,98,123)(H,99,129)(H,100,114)(H,101,120)(H,102,122)(H,103,121)(H,104,125)(H,105,132)(H,106,130)(H,107,133)(H,108,131)/t47-,50-,51-,52-,53-,54-,55-,56-,57?,60+,61-/m0/s1 3D Structure for NP0333523 (strigaibol C) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C88H153N21O25 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1905.3140 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1904.13465 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,3S)-2-(2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]-2-methylpropanamido}-2-methylpropanamido)-3-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,3S)-2-(2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]-2-methylpropanamido}-2-methylpropanamido)-3-methylpentanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)N[C@H](C(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](CCC(C)=O)C(=O)N[C@H](CO)CC(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C88H153N21O25/c1-29-47(8)61(99-74(129)83(17,18)106-75(130)85(21,22)102-67(122)56(43-112)97-71(126)80(11,12)100-49(10)114)69(124)93-53(35-37-59(90)116)65(120)101-84(19,20)76(131)108-87(25,26)78(133)107-82(15,16)73(128)96-55(42-111)64(119)94-54(40-45(4)5)66(121)103-88(27,28)79(134)109-38-30-31-57(109)68(123)98-60(46(6)7)70(125)104-86(23,24)77(132)105-81(13,14)72(127)95-52(34-36-58(89)115)63(118)92-51(33-32-48(9)113)62(117)91-50(41-110)39-44(2)3/h44-47,50-57,60-61,110-112H,29-43H2,1-28H3,(H2,89,115)(H2,90,116)(H,91,117)(H,92,118)(H,93,124)(H,94,119)(H,95,127)(H,96,128)(H,97,126)(H,98,123)(H,99,129)(H,100,114)(H,101,120)(H,102,122)(H,103,121)(H,104,125)(H,105,132)(H,106,130)(H,107,133)(H,108,131)/t47-,50-,51-,52-,53-,54-,55-,56-,57?,60+,61-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FABWIUHDQUJJPG-VXGIBUKMSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||
