Showing NP-Card for Paenialvin D (NP0018074)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:40:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:27:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018074 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Paenialvin D | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Paenialvin D is found in Paenibacillus alvei and Paenibacillus alvei DSM 29. It was first documented in 2018 (PMID: 29760411). Based on a literature review very few articles have been published on Paenialvin D. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0018074 (Paenialvin D)
Mrv1652307042107393D
305304 0 0 0 0 999 V2000
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M END
3D MOL for NP0018074 (Paenialvin D)
RDKit 3D
305304 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0018074 (Paenialvin D)
Mrv1652307042107393D
305304 0 0 0 0 999 V2000
-2.0713 5.2331 -9.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2803 5.8424 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
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3141 1 1 0 0 0
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9147 1 1 0 0 0
10148 1 0 0 0 0
10149 1 0 0 0 0
11150 1 6 0 0 0
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52200 1 0 0 0 0
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56203 1 6 0 0 0
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81236 1 0 0 0 0
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92249 1 0 0 0 0
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99255 1 1 0 0 0
100256 1 0 0 0 0
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100258 1 0 0 0 0
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134302 1 0 0 0 0
135303 1 0 0 0 0
135304 1 0 0 0 0
135305 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018074
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[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])(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])(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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(O[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C91H170N22O22/c1-22-54(18)71(111-82(126)66(42-50(10)11)107-79(123)63(39-47(4)5)103-74(118)55(19)98-78(122)62(38-46(2)3)108-85(129)69(117)45-114)87(131)100-60(33-29-37-97-91(95)96)77(121)104-64(40-48(6)7)80(124)106-65(41-49(8)9)81(125)110-70(53(16)17)86(130)99-59(31-24-27-35-93)76(120)105-67(43-51(12)13)83(127)113-73(57(21)116)89(133)109-68(44-52(14)15)84(128)112-72(56(20)115)88(132)101-58(30-23-26-34-92)75(119)102-61(90(134)135)32-25-28-36-94/h46-73,114-117H,22-45,92-94H2,1-21H3,(H,98,122)(H,99,130)(H,100,131)(H,101,132)(H,102,119)(H,103,118)(H,104,121)(H,105,120)(H,106,124)(H,107,123)(H,108,129)(H,109,133)(H,110,125)(H,111,126)(H,112,128)(H,113,127)(H,134,135)(H4,95,96,97)/t54-,55+,56-,57-,58+,59+,60+,61-,62-,63-,64+,65-,66+,67-,68+,69-,70+,71-,72-,73-/m0/s1
> <INCHI_KEY>
ADWNNLGWJIZCSE-BGVWCYQESA-N
> <FORMULA>
C91H170N22O22
> <MOLECULAR_WEIGHT>
1924.493
> <EXACT_MASS>
1923.286005202
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
305
> <JCHEM_AVERAGE_POLARIZABILITY>
211.85504655739638
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
27
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2R)-6-amino-2-[(2S,3S)-2-[(2R)-2-[(2S,3S)-2-[(2S)-2-[(2R)-6-amino-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-5-carbamimidamido-2-[(2S,3S)-2-[(2R)-2-[(2S)-2-[(2R)-2-{2-[(2S)-2,3-dihydroxypropanamido]-4-methylpentanamido}propanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylpentanamido]pentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]hexanamido]-4-methylpentanamido]-3-hydroxybutanamido]-4-methylpentanamido]-3-hydroxybutanamido]hexanamido]hexanoic acid
> <JCHEM_LOGP>
-3.6209517324903064
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
12.019044669844812
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.458357677974486
> <JCHEM_PKA_STRONGEST_BASIC>
11.565788855540676
> <JCHEM_POLAR_SURFACE_AREA>
723.7799999999999
> <JCHEM_REFRACTIVITY>
512.7366999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
69
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-[(2R)-6-amino-2-[(2S,3S)-2-[(2R)-2-[(2S,3S)-2-[(2S)-2-[(2R)-6-amino-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-5-carbamimidamido-2-[(2S,3S)-2-[(2R)-2-[(2S)-2-[(2R)-2-{2-[(2S)-2,3-dihydroxypropanamido]-4-methylpentanamido}propanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylpentanamido]pentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]hexanamido]-4-methylpentanamido]-3-hydroxybutanamido]-4-methylpentanamido]-3-hydroxybutanamido]hexanamido]hexanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0018074 (Paenialvin D)
RDKit 3D
305304 0 0 0 0 0 0 0 0999 V2000
-2.0713 5.2331 -9.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2936 4.5096 -7.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4835 5.1684 -6.6590 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0116 5.0905 -7.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7332 4.7438 -5.2631 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8836 5.5128 -4.3612 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0759 5.7483 -3.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0485 5.2654 -2.4247 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1236 6.5905 -2.1901 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0938 7.9964 -2.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8133 8.9409 -2.0492 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2301 8.4280 -2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3771 9.3328 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4674 6.5694 -0.7864 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2803 5.8424 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2833 5.1915 -0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0036 5.7432 1.6417 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9110 6.5568 2.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6894 6.5246 3.9449 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7475 7.4307 4.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7002 7.0671 4.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1860 4.3012 1.9694 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9286 3.4594 2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0633 3.9497 1.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 1.9856 2.2761 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1103 1.5927 3.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8287 1.3417 1.3450 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3681 0.8033 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1030 0.8864 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1037 0.1554 -0.9272 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5522 0.2462 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7750 2.7595 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0921 0.0883 -2.5659 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3903 -2.2675 -4.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1368 0.8451 -5.4929 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4620 0.1347 -6.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1299 -1.3361 -11.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0736 -1.7476 -12.1162 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4357 0.9496 -5.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2810 -0.5421 -6.7535 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.5391 -1.6388 -7.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5370 -2.6444 -3.1495 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2747 -4.3751 -4.5323 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3743 -5.3555 -3.4662 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.4902 -6.4026 -4.3774 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4638 -5.8430 -3.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9968 -7.7886 -4.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9609 -5.7450 -3.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0106 -5.1743 -3.6085 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -6.7174 -2.0602 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3384 -7.0470 -1.6681 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0402 -6.4828 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9082 -6.5997 0.5706 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8221 -5.8299 -0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4788 -5.2591 1.2784 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1389 -3.8255 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9453 -3.0368 2.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5592 -3.6571 3.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0539 -3.8209 3.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6639 -4.4046 4.6476 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9817 -5.0301 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5575 -5.1224 0.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7585 -4.7234 2.4180 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1907 -4.4632 2.2537 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9682 -5.5073 1.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 -6.8499 2.2480 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6482 -7.4714 2.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8688 -7.8034 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3421 -3.0826 1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3999 -2.5671 1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4400 -2.2191 1.9395 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5247 -0.8875 1.4733 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9462 -0.4149 1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4113 -0.2780 0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6353 -0.1683 2.6065 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9159 0.3230 2.9343 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0700 -0.6745 2.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3284 -1.2315 1.4284 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6180 -0.2178 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5328 -2.4149 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8996 0.6126 4.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2845 -0.3461 5.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4062 1.6761 5.1064 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2453 1.6232 6.5719 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9330 2.2608 7.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6575 3.4071 6.6449 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0628 1.4993 7.8113 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8256 1.6830 8.4388 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0294 0.4123 8.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6269 -0.7498 9.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6567 -1.9368 9.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2095 -3.1691 9.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4821 -3.5192 9.0152 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9049 2.5596 7.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2410 2.8656 6.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6905 2.9730 8.0902 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6830 3.7993 7.4520 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3462 3.0965 7.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8171 3.7859 7.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1144 3.0335 7.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5892 2.7306 8.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7086 1.8919 9.2849 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6164 5.1157 8.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3718 5.3070 9.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7429 6.0764 7.7226 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4123 2.1422 7.3230 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7189 3.5949 7.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5375 1.3925 7.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7016 0.1277 2.2411 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8976 1.4775 1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9808 0.2725 3.5662 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0575 -8.5071 -1.7247 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9541 -9.3216 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6295 -8.7180 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0298 5.7174 -9.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8233 4.5238 -9.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3183 6.0377 -8.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8721 3.5075 -7.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3605 4.4439 -7.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7877 6.2718 -6.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1175 4.3955 -7.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2666 6.0825 -7.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6027 4.7571 -6.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7764 4.9204 -4.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 5.9697 -4.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8714 6.1461 -2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1269 8.3988 -2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0018074 (Paenialvin D)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 -2.071 5.233 -9.072 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.294 4.510 -7.727 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.484 5.168 -6.659 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.012 5.090 -7.048 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.733 4.744 -5.263 0.00 0.00 C+0 HETATM 6 N UNK 0 -0.884 5.513 -4.361 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.076 5.748 -3.001 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.049 5.265 -2.425 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.124 6.590 -2.190 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.094 7.996 -2.755 0.00 0.00 C+0 HETATM 11 C UNK 0 0.813 8.941 -2.049 0.00 0.00 C+0 HETATM 12 C UNK 0 2.230 8.428 -2.108 0.00 0.00 C+0 HETATM 13 C UNK 0 0.377 9.333 -0.679 0.00 0.00 C+0 HETATM 14 N UNK 0 -0.467 6.569 -0.786 0.00 0.00 N+0 HETATM 15 C UNK 0 0.280 5.842 0.160 0.00 0.00 C+0 HETATM 16 O UNK 0 1.283 5.191 -0.227 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.004 5.743 1.642 0.00 0.00 C+0 HETATM 18 C UNK 0 0.911 6.557 2.453 0.00 0.00 C+0 HETATM 19 C UNK 0 0.689 6.525 3.945 0.00 0.00 C+0 HETATM 20 C UNK 0 1.748 7.431 4.584 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.700 7.067 4.293 0.00 0.00 C+0 HETATM 22 N UNK 0 0.186 4.301 1.969 0.00 0.00 N+0 HETATM 23 C UNK 0 -0.929 3.459 2.026 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.063 3.950 1.844 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.860 1.986 2.276 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.110 1.593 3.690 0.00 0.00 C+0 HETATM 27 N UNK 0 -1.829 1.342 1.345 0.00 0.00 N+0 HETATM 28 C UNK 0 -1.368 0.803 0.151 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.103 0.886 -0.033 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.104 0.155 -0.927 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.552 0.246 -1.039 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.146 1.578 -1.331 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.687 1.486 -1.375 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.775 2.760 -0.530 0.00 0.00 C+0 HETATM 35 N UNK 0 -1.455 -1.065 -1.332 0.00 0.00 N+0 HETATM 36 C UNK 0 -0.339 -1.058 -2.177 0.00 0.00 C+0 HETATM 37 O UNK 0 0.092 0.088 -2.566 0.00 0.00 O+0 HETATM 38 C UNK 0 0.388 -2.251 -2.665 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.144 -3.449 -2.243 0.00 0.00 O+0 HETATM 40 C UNK 0 0.390 -2.268 -4.182 0.00 0.00 C+0 HETATM 41 O UNK 0 1.204 -3.366 -4.552 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.531 3.281 -5.076 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.586 2.938 -4.322 0.00 0.00 O+0 HETATM 44 N UNK 0 -2.309 2.260 -5.665 0.00 0.00 N+0 HETATM 45 C UNK 0 -2.137 0.845 -5.493 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.462 0.135 -6.665 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.267 0.200 -7.914 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.614 -0.606 -9.043 0.00 0.00 C+0 HETATM 49 N UNK 0 -2.452 -0.574 -10.220 0.00 0.00 N+0 HETATM 50 C UNK 0 -2.130 -1.336 -11.376 0.00 0.00 C+0 HETATM 51 N UNK 0 -3.074 -1.748 -12.116 0.00 0.00 N+0 HETATM 52 N UNK 0 -0.793 -1.679 -11.747 0.00 0.00 N+0 HETATM 53 C UNK 0 -3.493 0.174 -5.323 0.00 0.00 C+0 HETATM 54 O UNK 0 -4.436 0.950 -5.095 0.00 0.00 O+0 HETATM 55 N UNK 0 -3.664 -1.203 -5.432 0.00 0.00 N+0 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5.180 -8.655 2.054 0.00 0.00 H+0 HETATM 247 H UNK 0 4.254 -8.114 0.575 0.00 0.00 H+0 HETATM 248 H UNK 0 5.725 -7.228 1.063 0.00 0.00 H+0 HETATM 249 H UNK 0 5.258 -2.603 2.484 0.00 0.00 H+0 HETATM 250 H UNK 0 4.058 -0.821 0.430 0.00 0.00 H+0 HETATM 251 H UNK 0 6.054 -0.452 3.497 0.00 0.00 H+0 HETATM 252 H UNK 0 8.219 1.177 2.312 0.00 0.00 H+0 HETATM 253 H UNK 0 8.885 -1.506 3.466 0.00 0.00 H+0 HETATM 254 H UNK 0 10.011 -0.185 3.137 0.00 0.00 H+0 HETATM 255 H UNK 0 10.409 -1.706 1.546 0.00 0.00 H+0 HETATM 256 H UNK 0 8.955 0.661 0.451 0.00 0.00 H+0 HETATM 257 H UNK 0 9.550 -0.711 -0.643 0.00 0.00 H+0 HETATM 258 H UNK 0 10.653 0.198 0.407 0.00 0.00 H+0 HETATM 259 H UNK 0 9.126 -3.377 0.950 0.00 0.00 H+0 HETATM 260 H UNK 0 8.184 -2.310 -0.081 0.00 0.00 H+0 HETATM 261 H UNK 0 7.687 -2.672 1.674 0.00 0.00 H+0 HETATM 262 H UNK 0 8.877 2.475 4.670 0.00 0.00 H+0 HETATM 263 H UNK 0 8.097 0.553 6.821 0.00 0.00 H+0 HETATM 264 H UNK 0 6.475 0.481 7.993 0.00 0.00 H+0 HETATM 265 H UNK 0 4.829 2.310 9.332 0.00 0.00 H+0 HETATM 266 H UNK 0 3.075 0.666 9.040 0.00 0.00 H+0 HETATM 267 H UNK 0 3.797 0.106 7.442 0.00 0.00 H+0 HETATM 268 H UNK 0 4.634 -0.538 10.282 0.00 0.00 H+0 HETATM 269 H UNK 0 5.639 -1.041 8.908 0.00 0.00 H+0 HETATM 270 H UNK 0 2.704 -1.614 9.496 0.00 0.00 H+0 HETATM 271 H UNK 0 3.453 -2.152 7.968 0.00 0.00 H+0 HETATM 272 H UNK 0 4.313 -3.080 10.763 0.00 0.00 H+0 HETATM 273 H UNK 0 3.530 -4.021 9.399 0.00 0.00 H+0 HETATM 274 H UNK 0 5.229 -3.567 7.991 0.00 0.00 H+0 HETATM 275 H UNK 0 5.728 -4.487 9.285 0.00 0.00 H+0 HETATM 276 H UNK 0 2.463 2.662 9.091 0.00 0.00 H+0 HETATM 277 H UNK 0 1.856 4.012 6.405 0.00 0.00 H+0 HETATM 278 H UNK 0 0.405 2.049 7.275 0.00 0.00 H+0 HETATM 279 H UNK 0 0.164 3.016 8.736 0.00 0.00 H+0 HETATM 280 H UNK 0 -0.993 4.791 7.529 0.00 0.00 H+0 HETATM 281 H UNK 0 -0.660 4.000 5.946 0.00 0.00 H+0 HETATM 282 H UNK 0 -2.914 3.557 6.566 0.00 0.00 H+0 HETATM 283 H UNK 0 -1.955 2.057 6.609 0.00 0.00 H+0 HETATM 284 H UNK 0 -2.785 3.674 9.107 0.00 0.00 H+0 HETATM 285 H UNK 0 -3.581 2.199 8.488 0.00 0.00 H+0 HETATM 286 H UNK 0 -1.954 0.884 9.049 0.00 0.00 H+0 HETATM 287 H UNK 0 -1.892 2.030 10.312 0.00 0.00 H+0 HETATM 288 H UNK 0 0.453 6.809 8.321 0.00 0.00 H+0 HETATM 289 H UNK 0 9.217 2.061 8.390 0.00 0.00 H+0 HETATM 290 H UNK 0 10.366 3.690 6.117 0.00 0.00 H+0 HETATM 291 H UNK 0 8.832 4.241 6.997 0.00 0.00 H+0 HETATM 292 H UNK 0 10.356 3.962 7.873 0.00 0.00 H+0 HETATM 293 H UNK 0 10.510 1.066 6.054 0.00 0.00 H+0 HETATM 294 H UNK 0 2.606 -0.134 2.173 0.00 0.00 H+0 HETATM 295 H UNK 0 4.069 1.263 0.474 0.00 0.00 H+0 HETATM 296 H UNK 0 3.092 2.187 1.742 0.00 0.00 H+0 HETATM 297 H UNK 0 4.847 1.933 1.921 0.00 0.00 H+0 HETATM 298 H UNK 0 4.315 1.186 3.815 0.00 0.00 H+0 HETATM 299 H UNK 0 -2.139 -8.847 -2.758 0.00 0.00 H+0 HETATM 300 H UNK 0 -2.416 -9.630 0.126 0.00 0.00 H+0 HETATM 301 H UNK 0 -3.921 -8.863 -0.597 0.00 0.00 H+0 HETATM 302 H UNK 0 -3.166 -10.277 -1.335 0.00 0.00 H+0 HETATM 303 H UNK 0 -0.599 -8.280 -0.199 0.00 0.00 H+0 HETATM 304 H UNK 0 -0.354 -9.783 -1.256 0.00 0.00 H+0 HETATM 305 H UNK 0 0.043 -8.121 -1.873 0.00 0.00 H+0 CONECT 1 2 136 137 138 CONECT 2 1 3 139 140 CONECT 3 2 4 5 141 CONECT 4 3 142 143 144 CONECT 5 3 6 42 145 CONECT 6 5 7 146 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 147 CONECT 10 9 11 148 149 CONECT 11 10 12 13 150 CONECT 12 11 151 152 153 CONECT 13 11 154 155 156 CONECT 14 9 15 157 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 158 CONECT 18 17 19 159 160 CONECT 19 18 20 21 161 CONECT 20 19 162 163 164 CONECT 21 19 165 166 167 CONECT 22 17 23 168 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 169 CONECT 26 25 170 171 172 CONECT 27 25 28 173 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 35 174 CONECT 31 30 32 175 176 CONECT 32 31 33 34 177 CONECT 33 32 178 179 180 CONECT 34 32 181 182 183 CONECT 35 30 36 184 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 185 CONECT 39 38 186 CONECT 40 38 41 187 188 CONECT 41 40 189 CONECT 42 5 43 44 CONECT 43 42 CONECT 44 42 45 190 CONECT 45 44 46 53 191 CONECT 46 45 47 192 193 CONECT 47 46 48 194 195 CONECT 48 47 49 196 197 CONECT 49 48 50 198 CONECT 50 49 51 52 CONECT 51 50 199 CONECT 52 50 200 201 CONECT 53 45 54 55 CONECT 54 53 CONECT 55 53 56 202 CONECT 56 55 57 61 203 CONECT 57 56 58 204 205 CONECT 58 57 59 60 206 CONECT 59 58 207 208 209 CONECT 60 58 210 211 212 CONECT 61 56 62 63 CONECT 62 61 CONECT 63 61 64 213 CONECT 64 63 65 69 214 CONECT 65 64 66 215 216 CONECT 66 65 67 68 217 CONECT 67 66 218 219 220 CONECT 68 66 221 222 223 CONECT 69 64 70 71 CONECT 70 69 CONECT 71 69 72 224 CONECT 72 71 73 133 225 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 226 CONECT 76 75 77 82 227 CONECT 77 76 78 228 229 CONECT 78 77 79 230 231 CONECT 79 78 80 232 233 CONECT 80 79 81 234 235 CONECT 81 80 236 237 CONECT 82 76 83 84 CONECT 83 82 CONECT 84 82 85 238 CONECT 85 84 86 90 239 CONECT 86 85 87 240 241 CONECT 87 86 88 89 242 CONECT 88 87 243 244 245 CONECT 89 87 246 247 248 CONECT 90 85 91 92 CONECT 91 90 CONECT 92 90 93 249 CONECT 93 92 94 130 250 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 251 CONECT 97 96 98 102 252 CONECT 98 97 99 253 254 CONECT 99 98 100 101 255 CONECT 100 99 256 257 258 CONECT 101 99 259 260 261 CONECT 102 97 103 104 CONECT 103 102 CONECT 104 102 105 262 CONECT 105 104 106 127 263 CONECT 106 105 107 108 CONECT 107 106 CONECT 108 106 109 264 CONECT 109 108 110 115 265 CONECT 110 109 111 266 267 CONECT 111 110 112 268 269 CONECT 112 111 113 270 271 CONECT 113 112 114 272 273 CONECT 114 113 274 275 CONECT 115 109 116 117 CONECT 116 115 CONECT 117 115 118 276 CONECT 118 117 119 124 277 CONECT 119 118 120 278 279 CONECT 120 119 121 280 281 CONECT 121 120 122 282 283 CONECT 122 121 123 284 285 CONECT 123 122 286 287 CONECT 124 118 125 126 CONECT 125 124 CONECT 126 124 288 CONECT 127 105 128 129 289 CONECT 128 127 290 291 292 CONECT 129 127 293 CONECT 130 93 131 132 294 CONECT 131 130 295 296 297 CONECT 132 130 298 CONECT 133 72 134 135 299 CONECT 134 133 300 301 302 CONECT 135 133 303 304 305 CONECT 136 1 CONECT 137 1 CONECT 138 1 CONECT 139 2 CONECT 140 2 CONECT 141 3 CONECT 142 4 CONECT 143 4 CONECT 144 4 CONECT 145 5 CONECT 146 6 CONECT 147 9 CONECT 148 10 CONECT 149 10 CONECT 150 11 CONECT 151 12 CONECT 152 12 CONECT 153 12 CONECT 154 13 CONECT 155 13 CONECT 156 13 CONECT 157 14 CONECT 158 17 CONECT 159 18 CONECT 160 18 CONECT 161 19 CONECT 162 20 CONECT 163 20 CONECT 164 20 CONECT 165 21 CONECT 166 21 CONECT 167 21 CONECT 168 22 CONECT 169 25 CONECT 170 26 CONECT 171 26 CONECT 172 26 CONECT 173 27 CONECT 174 30 CONECT 175 31 CONECT 176 31 CONECT 177 32 CONECT 178 33 CONECT 179 33 CONECT 180 33 CONECT 181 34 CONECT 182 34 CONECT 183 34 CONECT 184 35 CONECT 185 38 CONECT 186 39 CONECT 187 40 CONECT 188 40 CONECT 189 41 CONECT 190 44 CONECT 191 45 CONECT 192 46 CONECT 193 46 CONECT 194 47 CONECT 195 47 CONECT 196 48 CONECT 197 48 CONECT 198 49 CONECT 199 51 CONECT 200 52 CONECT 201 52 CONECT 202 55 CONECT 203 56 CONECT 204 57 CONECT 205 57 CONECT 206 58 CONECT 207 59 CONECT 208 59 CONECT 209 59 CONECT 210 60 CONECT 211 60 CONECT 212 60 CONECT 213 63 CONECT 214 64 CONECT 215 65 CONECT 216 65 CONECT 217 66 CONECT 218 67 CONECT 219 67 CONECT 220 67 CONECT 221 68 CONECT 222 68 CONECT 223 68 CONECT 224 71 CONECT 225 72 CONECT 226 75 CONECT 227 76 CONECT 228 77 CONECT 229 77 CONECT 230 78 CONECT 231 78 CONECT 232 79 CONECT 233 79 CONECT 234 80 CONECT 235 80 CONECT 236 81 CONECT 237 81 CONECT 238 84 CONECT 239 85 CONECT 240 86 CONECT 241 86 CONECT 242 87 CONECT 243 88 CONECT 244 88 CONECT 245 88 CONECT 246 89 CONECT 247 89 CONECT 248 89 CONECT 249 92 CONECT 250 93 CONECT 251 96 CONECT 252 97 CONECT 253 98 CONECT 254 98 CONECT 255 99 CONECT 256 100 CONECT 257 100 CONECT 258 100 CONECT 259 101 CONECT 260 101 CONECT 261 101 CONECT 262 104 CONECT 263 105 CONECT 264 108 CONECT 265 109 CONECT 266 110 CONECT 267 110 CONECT 268 111 CONECT 269 111 CONECT 270 112 CONECT 271 112 CONECT 272 113 CONECT 273 113 CONECT 274 114 CONECT 275 114 CONECT 276 117 CONECT 277 118 CONECT 278 119 CONECT 279 119 CONECT 280 120 CONECT 281 120 CONECT 282 121 CONECT 283 121 CONECT 284 122 CONECT 285 122 CONECT 286 123 CONECT 287 123 CONECT 288 126 CONECT 289 127 CONECT 290 128 CONECT 291 128 CONECT 292 128 CONECT 293 129 CONECT 294 130 CONECT 295 131 CONECT 296 131 CONECT 297 131 CONECT 298 132 CONECT 299 133 CONECT 300 134 CONECT 301 134 CONECT 302 134 CONECT 303 135 CONECT 304 135 CONECT 305 135 MASTER 0 0 0 0 0 0 0 0 305 0 608 0 END SMILES for NP0018074 (Paenialvin D)[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])(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])(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])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(O[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0018074 (Paenialvin D)InChI=1S/C91H170N22O22/c1-22-54(18)71(111-82(126)66(42-50(10)11)107-79(123)63(39-47(4)5)103-74(118)55(19)98-78(122)62(38-46(2)3)108-85(129)69(117)45-114)87(131)100-60(33-29-37-97-91(95)96)77(121)104-64(40-48(6)7)80(124)106-65(41-49(8)9)81(125)110-70(53(16)17)86(130)99-59(31-24-27-35-93)76(120)105-67(43-51(12)13)83(127)113-73(57(21)116)89(133)109-68(44-52(14)15)84(128)112-72(56(20)115)88(132)101-58(30-23-26-34-92)75(119)102-61(90(134)135)32-25-28-36-94/h46-73,114-117H,22-45,92-94H2,1-21H3,(H,98,122)(H,99,130)(H,100,131)(H,101,132)(H,102,119)(H,103,118)(H,104,121)(H,105,120)(H,106,124)(H,107,123)(H,108,129)(H,109,133)(H,110,125)(H,111,126)(H,112,128)(H,113,127)(H,134,135)(H4,95,96,97)/t54-,55+,56-,57-,58+,59+,60+,61-,62-,63-,64+,65-,66+,67-,68+,69-,70+,71-,72-,73-/m0/s1 3D Structure for NP0018074 (Paenialvin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C91H170N22O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1924.4930 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1923.28601 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-6-amino-2-[(2R)-6-amino-2-[(2S,3S)-2-[(2R)-2-[(2S,3S)-2-[(2S)-2-[(2R)-6-amino-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-5-carbamimidamido-2-[(2S,3S)-2-[(2R)-2-[(2S)-2-[(2R)-2-{2-[(2S)-2,3-dihydroxypropanamido]-4-methylpentanamido}propanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylpentanamido]pentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]hexanamido]-4-methylpentanamido]-3-hydroxybutanamido]-4-methylpentanamido]-3-hydroxybutanamido]hexanamido]hexanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-6-amino-2-[(2R)-6-amino-2-[(2S,3S)-2-[(2R)-2-[(2S,3S)-2-[(2S)-2-[(2R)-6-amino-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-5-carbamimidamido-2-[(2S,3S)-2-[(2R)-2-[(2S)-2-[(2R)-2-{2-[(2S)-2,3-dihydroxypropanamido]-4-methylpentanamido}propanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylpentanamido]pentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]hexanamido]-4-methylpentanamido]-3-hydroxybutanamido]-4-methylpentanamido]-3-hydroxybutanamido]hexanamido]hexanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)[C@H](NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)[C@@H](C)NC(=O)C(CC(C)C)NC(=O)C(O)CO)C(=O)N[C@H](CCCNC(N)=N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N[C@H](C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)N[C@@H](C(C)O)C(=O)NC(CC(C)C)C(=O)N[C@@H](C(C)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C91H170N22O22/c1-22-54(18)71(111-82(126)66(42-50(10)11)107-79(123)63(39-47(4)5)103-74(118)55(19)98-78(122)62(38-46(2)3)108-85(129)69(117)45-114)87(131)100-60(33-29-37-97-91(95)96)77(121)104-64(40-48(6)7)80(124)106-65(41-49(8)9)81(125)110-70(53(16)17)86(130)99-59(31-24-27-35-93)76(120)105-67(43-51(12)13)83(127)113-73(57(21)116)89(133)109-68(44-52(14)15)84(128)112-72(56(20)115)88(132)101-58(30-23-26-34-92)75(119)102-61(90(134)135)32-25-28-36-94/h46-73,114-117H,22-45,92-94H2,1-21H3,(H,98,122)(H,99,130)(H,100,131)(H,101,132)(H,102,119)(H,103,118)(H,104,121)(H,105,120)(H,106,124)(H,107,123)(H,108,129)(H,109,133)(H,110,125)(H,111,126)(H,112,128)(H,113,127)(H,134,135)(H4,95,96,97)/t54?,55-,56?,57?,58?,59?,60-,61?,62?,63?,64?,65?,66?,67?,68?,69?,70-,71+,72+,73+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ADWNNLGWJIZCSE-BGVWCYQESA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA021783 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445627 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589555 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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