Showing NP-Card for Tolaasin C (NP0005344)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:36:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:51:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005344 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tolaasin C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 6-Amino-2-[(4-amino-2-{[2-({2-[(2-{[(2Z)-2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[({1-[(2Z)-2-[(1,3-dihydroxyoctylidene)amino]but-2-enoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxybut-2-en-1-ylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1,4-dihydroxybutylidene]amino}-1-hydroxybutylidene)amino]hexanoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Tolaasin C is found in Pseudomonas tolaasii. It was first documented in 2004 (PMID: 15165142). Based on a literature review very few articles have been published on 6-amino-2-[(4-amino-2-{[2-({2-[(2-{[(2Z)-2-({2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-({2-[({1-[(2Z)-2-[(1,3-dihydroxyoctylidene)amino]but-2-enoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxybut-2-en-1-ylidene]amino}-1,3-dihydroxybutylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1,4-dihydroxybutylidene]amino}-1-hydroxybutylidene)amino]hexanoic acid (PMID: 34380192) (PMID: 34380191) (PMID: 34380190) (PMID: 34380189). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005344 (Tolaasin C)
Mrv1652307012118023D
306306 0 0 0 0 999 V2000
-1.2852 -6.3017 -2.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6289 -4.2985 1.8225 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.8813 -3.3143 3.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0005344 (Tolaasin C)
RDKit 3D
306306 0 0 0 0 0 0 0 0999 V2000
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5.4606 4.7841 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7807 5.9131 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6705 6.8670 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8622 7.9797 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1001 8.7203 0.2681 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4508 3.2170 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4560 1.9791 -0.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7177 3.9875 -1.4266 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0008 -5.1301 5.1126 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0177 -5.5228 6.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9326 -4.0557 5.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0438 0.3490 -7.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3087 4.1938 -8.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0349 3.5264 -9.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4318 0.6651 -3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0053 2.0075 -2.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8235 2.4988 6.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6016 0.8830 7.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0396 0.4663 7.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7700 3.0056 8.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9384 2.7375 7.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.3863 0.7269 5.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.6601 2.7259 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5217 2.8126 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1122 4.3779 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6579 4.2098 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0751 5.2195 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2599 6.5225 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9428 5.6104 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1784 6.3369 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3802 7.3662 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2180 9.1332 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6229 9.4889 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7374 3.8404 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9912 -5.1673 5.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7775 -3.8907 4.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4577 -3.0572 5.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6684 -4.1305 6.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1927 -3.8138 7.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3965 -8.3115 4.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5910 -10.3304 2.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1372 -9.3454 2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9998 -7.0784 5.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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140305 1 0
141306 1 0
M END
3D SDF for NP0005344 (Tolaasin C)
Mrv1652307012118023D
306306 0 0 0 0 999 V2000
-1.2852 -6.3017 -2.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2993 -6.3748 -1.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6298 -6.6206 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 -6.8131 -0.2914 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8315 -5.9457 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3456 -4.8658 0.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2231 -6.2849 0.7343 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1719 -5.3342 1.1361 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1733 -4.0425 1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1083 -3.3824 1.7686 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4855 -3.3513 2.0028 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6289 -4.2985 1.8225 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9775 -3.7071 2.2133 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8813 -3.3143 3.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9844 -4.8645 2.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6363 -2.0488 1.4955 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4695 -0.8404 2.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1472 -1.0044 3.4638 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6385 0.4804 1.7379 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0468 0.9810 1.6454 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9051 0.1983 0.7485 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.3179 -0.5637 -1.5986 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6303 3.7616 2.2488 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.2612 4.7529 0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6234 5.9107 -0.9036 C 0 0 1 0 0 0 0 0 0 0 0 0
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100258 1 0 0 0 0
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139302 1 1 0 0 0
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140304 1 0 0 0 0
140305 1 0 0 0 0
141306 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005344
> <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(\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@]1([H])N(C(=O)C(\N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])O[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])O[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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([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])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])O[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/C94H165N21O26/c1-21-25-26-30-56(120)44-70(122)98-58(24-4)93(139)115-39-29-32-68(115)86(132)107-66(45-117)84(130)105-64(42-48(7)8)82(128)110-72(51(13)14)89(135)108-67(46-118)85(131)106-65(43-49(9)10)83(129)111-74(53(17)18)90(136)112-73(52(15)16)88(134)101-59(33-34-69(97)121)78(124)104-63(41-47(5)6)81(127)109-71(50(11)12)87(133)99-57(23-3)77(123)114-76(55(20)119)92(138)113-75(54(19)22-2)91(137)102-61(36-40-116)80(126)100-60(35-38-96)79(125)103-62(94(140)141)31-27-28-37-95/h23-24,47-56,59-68,71-76,116-120H,21-22,25-46,95-96H2,1-20H3,(H2,97,121)(H,98,122)(H,99,133)(H,100,126)(H,101,134)(H,102,137)(H,103,125)(H,104,124)(H,105,130)(H,106,131)(H,107,132)(H,108,135)(H,109,127)(H,110,128)(H,111,129)(H,112,136)(H,113,138)(H,114,123)(H,140,141)/b57-23-,58-24-/t54-,55+,56-,59-,60+,61+,62-,63+,64-,65+,66+,67+,68-,71+,72+,73-,74+,75+,76-/m1/s1
> <INCHI_KEY>
UGYMVVYXANRMNC-QYJGSTTLSA-N
> <FORMULA>
C94H165N21O26
> <MOLECULAR_WEIGHT>
2005.475
> <EXACT_MASS>
2004.223464517
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
306
> <JCHEM_AVERAGE_POLARIZABILITY>
213.1506556095809
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-6-amino-2-[(2S)-4-amino-2-[(2S)-2-[(2S,3R)-2-[(2R,3S)-2-[(2Z)-2-[(2S)-2-[(2S)-2-[(2R)-4-carbamoyl-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2R)-2-[(2S)-3-hydroxy-2-{[(2R)-1-[(2Z)-2-[(3R)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]butanamido]-4-methylpentanamido]-3-methylbutanamido]but-2-enamido]-3-hydroxybutanamido]-3-methylpentanamido]-4-hydroxybutanamido]butanamido]hexanoic acid
> <JCHEM_LOGP>
-7.200047982621317
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.555674268329335
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6050156689475408
> <JCHEM_PKA_STRONGEST_BASIC>
10.27069555475314
> <JCHEM_POLAR_SURFACE_AREA>
748.5899999999999
> <JCHEM_REFRACTIVITY>
517.0686
> <JCHEM_ROTATABLE_BOND_COUNT>
67
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-6-amino-2-[(2S)-4-amino-2-[(2S)-2-[(2S,3R)-2-[(2R,3S)-2-[(2Z)-2-[(2S)-2-[(2S)-2-[(2R)-4-carbamoyl-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2R)-2-[(2S)-3-hydroxy-2-{[(2R)-1-[(2Z)-2-[(3R)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]butanamido]-4-methylpentanamido]-3-methylbutanamido]but-2-enamido]-3-hydroxybutanamido]-3-methylpentanamido]-4-hydroxybutanamido]butanamido]hexanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005344 (Tolaasin C)
RDKit 3D
306306 0 0 0 0 0 0 0 0999 V2000
-1.2852 -6.3017 -2.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2993 -6.3748 -1.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6298 -6.6206 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 -6.8131 -0.2914 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8315 -5.9457 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3456 -4.8658 0.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2231 -6.2849 0.7343 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1719 -5.3342 1.1361 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1733 -4.0425 1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1083 -3.3824 1.7686 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4855 -3.3513 2.0028 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6289 -4.2985 1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9775 -3.7071 2.2133 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8813 -3.3143 3.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9844 -4.8645 2.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6363 -2.0488 1.4955 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4695 -0.8404 2.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1472 -1.0044 3.4638 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6385 0.4804 1.7379 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0468 0.9810 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9051 0.1983 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5207 0.1531 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3179 -0.5637 -1.5986 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5023 0.7238 -1.1588 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8703 1.4972 2.5072 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4224 2.6152 1.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7715 2.5942 0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6303 3.7616 2.2488 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5034 4.6128 1.0814 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4547 5.0535 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2612 4.7529 0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6234 5.9107 -0.9036 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9680 5.2650 -2.0259 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7007 4.3942 -2.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9436 4.1672 -2.6681 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1370 3.6971 -4.0225 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9566 4.6324 -5.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0549 5.7993 -4.9755 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0419 6.5679 -6.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6211 5.3815 -4.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0426 2.6340 -4.5369 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5182 1.3544 -4.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3219 1.1334 -4.5452 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3582 0.2324 -5.3318 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4048 -0.2640 -4.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8516 -0.6793 -3.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3896 -0.8897 -5.5760 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4040 -0.6211 -6.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4295 0.5578 -7.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2483 -1.4119 -6.9718 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0755 -0.5847 -6.9464 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1986 -0.7235 -7.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6651 -1.6701 -8.1183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1079 0.4538 -7.0815 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4923 1.7335 -7.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1865 2.0311 -8.7383 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2742 1.1300 -9.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5395 3.4232 -8.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6290 0.0739 -5.7709 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9622 0.9146 -4.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8852 2.1889 -4.8839 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4005 0.5039 -3.3782 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1865 -1.0041 -3.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0767 -1.6238 -4.1147 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 1.2081 -2.4069 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4558 0.9657 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1201 0.0290 -0.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5862 1.7364 -0.1329 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2586 1.9904 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3799 0.6128 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1097 0.0174 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1092 0.9303 1.0126 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5729 1.0684 2.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3911 2.0654 2.4892 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2908 0.3000 3.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 -0.8208 3.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 -1.4989 4.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7030 0.8043 4.7603 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0236 0.8867 5.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9806 0.5113 4.5442 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2384 1.4436 6.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6054 1.4835 7.0961 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5553 2.0553 8.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6031 2.2929 6.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9669 2.2536 7.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5112 0.8651 7.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6782 0.1733 5.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2231 -1.2171 6.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0059 -2.5978 -5.9740 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7215 -2.0889 -4.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1072 -3.5875 -5.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9804 6.4031 -1.0831 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3424 7.2805 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1341 7.3266 -2.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3890 3.4263 2.9942 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4014 2.5490 2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6739 2.8583 4.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8781 -7.2840 -0.1836 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9020 -6.8669 -1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5449 -8.7053 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 -6.7959 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7033 -6.7293 -0.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4265 -7.0605 1.6998 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6808 -7.2664 2.3986 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3278 -6.0100 2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7301 -4.9347 2.7787 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6762 -6.0206 3.3543 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3476 -4.8162 3.7811 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4582 -4.5256 2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0973 -5.5487 2.4169 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6554 -3.2170 2.3505 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6634 -2.7079 1.4211 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0635 -2.8057 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0188 -2.3084 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2140 -3.0250 -1.0271 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0562 -1.3570 1.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3644 -0.8176 2.7385 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0838 -0.5342 1.2829 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2406 0.8279 1.8527 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6535 0.9925 2.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6978 0.8366 1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0005344 (Tolaasin C)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -1.285 -6.302 -2.979 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.299 -6.375 -1.885 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.630 -6.621 -0.597 0.00 0.00 C+0 HETATM 4 N UNK 0 -1.975 -6.813 -0.291 0.00 0.00 N+0 HETATM 5 C UNK 0 -2.832 -5.946 0.427 0.00 0.00 C+0 HETATM 6 O UNK 0 -2.346 -4.866 0.798 0.00 0.00 O+0 HETATM 7 C UNK 0 -4.223 -6.285 0.734 0.00 0.00 C+0 HETATM 8 N UNK 0 -5.172 -5.334 1.136 0.00 0.00 N+0 HETATM 9 C UNK 0 -5.173 -4.043 1.621 0.00 0.00 C+0 HETATM 10 O UNK 0 -4.108 -3.382 1.769 0.00 0.00 O+0 HETATM 11 C UNK 0 -6.486 -3.351 2.003 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.629 -4.298 1.823 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.977 -3.707 2.213 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.881 -3.314 3.669 0.00 0.00 C+0 HETATM 15 C UNK 0 -9.984 -4.864 2.082 0.00 0.00 C+0 HETATM 16 N UNK 0 -6.636 -2.049 1.496 0.00 0.00 N+0 HETATM 17 C UNK 0 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0.00 0.00 H+0 HETATM 229 H UNK 0 8.386 0.727 5.151 0.00 0.00 H+0 HETATM 230 H UNK 0 7.715 -1.676 6.967 0.00 0.00 H+0 HETATM 231 H UNK 0 8.024 -1.867 5.185 0.00 0.00 H+0 HETATM 232 H UNK 0 9.314 -1.233 6.234 0.00 0.00 H+0 HETATM 233 H UNK 0 -0.046 -3.061 -6.352 0.00 0.00 H+0 HETATM 234 H UNK 0 -0.610 -0.989 -4.641 0.00 0.00 H+0 HETATM 235 H UNK 0 0.250 -2.475 -4.233 0.00 0.00 H+0 HETATM 236 H UNK 0 -1.526 -2.441 -3.919 0.00 0.00 H+0 HETATM 237 H UNK 0 -1.702 -4.554 -6.411 0.00 0.00 H+0 HETATM 238 H UNK 0 -2.956 -3.334 -6.607 0.00 0.00 H+0 HETATM 239 H UNK 0 -2.390 -3.894 -4.931 0.00 0.00 H+0 HETATM 240 H UNK 0 -5.785 5.618 -1.104 0.00 0.00 H+0 HETATM 241 H UNK 0 -6.390 7.156 0.439 0.00 0.00 H+0 HETATM 242 H UNK 0 -5.268 8.379 -0.147 0.00 0.00 H+0 HETATM 243 H UNK 0 -4.617 7.170 0.953 0.00 0.00 H+0 HETATM 244 H UNK 0 -4.453 7.104 -3.108 0.00 0.00 H+0 HETATM 245 H UNK 0 -6.211 7.289 -2.579 0.00 0.00 H+0 HETATM 246 H UNK 0 -4.944 8.391 -1.994 0.00 0.00 H+0 HETATM 247 H UNK 0 -2.804 4.389 3.223 0.00 0.00 H+0 HETATM 248 H UNK 0 -1.371 2.934 2.253 0.00 0.00 H+0 HETATM 249 H UNK 0 -2.702 2.241 1.277 0.00 0.00 H+0 HETATM 250 H UNK 0 -2.283 1.562 2.847 0.00 0.00 H+0 HETATM 251 H UNK 0 -3.521 1.764 4.306 0.00 0.00 H+0 HETATM 252 H UNK 0 -2.925 3.223 5.106 0.00 0.00 H+0 HETATM 253 H UNK 0 -4.705 3.041 4.706 0.00 0.00 H+0 HETATM 254 H UNK 0 -6.003 -7.206 0.116 0.00 0.00 H+0 HETATM 255 H UNK 0 -5.834 -7.316 -2.086 0.00 0.00 H+0 HETATM 256 H UNK 0 -4.084 -7.238 -2.248 0.00 0.00 H+0 HETATM 257 H UNK 0 -5.072 -5.765 -1.751 0.00 0.00 H+0 HETATM 258 H UNK 0 -5.476 -9.266 0.343 0.00 0.00 H+0 HETATM 259 H UNK 0 -3.850 -8.823 0.865 0.00 0.00 H+0 HETATM 260 H UNK 0 -4.165 -9.209 -0.923 0.00 0.00 H+0 HETATM 261 H UNK 0 -0.495 -7.095 2.159 0.00 0.00 H+0 HETATM 262 H UNK 0 2.398 -7.705 1.661 0.00 0.00 H+0 HETATM 263 H UNK 0 4.159 -6.952 3.402 0.00 0.00 H+0 HETATM 264 H UNK 0 3.719 -3.944 3.885 0.00 0.00 H+0 HETATM 265 H UNK 0 5.013 -2.458 2.722 0.00 0.00 H+0 HETATM 266 H UNK 0 7.503 -3.402 1.418 0.00 0.00 H+0 HETATM 267 H UNK 0 5.095 -2.298 -0.075 0.00 0.00 H+0 HETATM 268 H UNK 0 5.938 -3.913 -0.165 0.00 0.00 H+0 HETATM 269 H UNK 0 7.119 -1.227 -1.097 0.00 0.00 H+0 HETATM 270 H UNK 0 6.531 -2.599 -2.018 0.00 0.00 H+0 HETATM 271 H UNK 0 9.010 -2.505 -1.223 0.00 0.00 H+0 HETATM 272 H UNK 0 8.709 -0.877 0.551 0.00 0.00 H+0 HETATM 273 H UNK 0 7.577 0.911 2.752 0.00 0.00 H+0 HETATM 274 H UNK 0 9.841 0.148 3.030 0.00 0.00 H+0 HETATM 275 H UNK 0 9.807 1.903 2.922 0.00 0.00 H+0 HETATM 276 H UNK 0 10.576 -0.183 0.800 0.00 0.00 H+0 HETATM 277 H UNK 0 11.701 0.806 1.720 0.00 0.00 H+0 HETATM 278 H UNK 0 11.590 1.676 -0.337 0.00 0.00 H+0 HETATM 279 H UNK 0 10.660 2.726 0.549 0.00 0.00 H+0 HETATM 280 H UNK 0 6.522 2.813 2.361 0.00 0.00 H+0 HETATM 281 H UNK 0 7.112 4.378 0.038 0.00 0.00 H+0 HETATM 282 H UNK 0 4.658 4.210 1.909 0.00 0.00 H+0 HETATM 283 H UNK 0 6.075 5.220 2.196 0.00 0.00 H+0 HETATM 284 H UNK 0 4.260 6.523 1.476 0.00 0.00 H+0 HETATM 285 H UNK 0 3.943 5.610 0.007 0.00 0.00 H+0 HETATM 286 H UNK 0 6.178 6.337 -0.888 0.00 0.00 H+0 HETATM 287 H UNK 0 6.380 7.366 0.642 0.00 0.00 H+0 HETATM 288 H UNK 0 5.564 8.728 -1.181 0.00 0.00 H+0 HETATM 289 H UNK 0 4.177 7.620 -1.486 0.00 0.00 H+0 HETATM 290 H UNK 0 3.218 9.133 -0.162 0.00 0.00 H+0 HETATM 291 H UNK 0 4.623 9.489 0.722 0.00 0.00 H+0 HETATM 292 H UNK 0 3.737 3.840 -1.638 0.00 0.00 H+0 HETATM 293 H UNK 0 5.672 -6.054 4.985 0.00 0.00 H+0 HETATM 294 H UNK 0 2.991 -5.167 5.970 0.00 0.00 H+0 HETATM 295 H UNK 0 3.930 -6.636 6.258 0.00 0.00 H+0 HETATM 296 H UNK 0 4.370 -5.084 7.135 0.00 0.00 H+0 HETATM 297 H UNK 0 6.777 -3.891 4.859 0.00 0.00 H+0 HETATM 298 H UNK 0 5.458 -3.057 5.691 0.00 0.00 H+0 HETATM 299 H UNK 0 7.668 -4.130 6.864 0.00 0.00 H+0 HETATM 300 H UNK 0 6.193 -3.814 7.770 0.00 0.00 H+0 HETATM 301 H UNK 0 6.559 -5.512 7.096 0.00 0.00 H+0 HETATM 302 H UNK 0 2.397 -8.312 4.112 0.00 0.00 H+0 HETATM 303 H UNK 0 1.591 -10.330 2.967 0.00 0.00 H+0 HETATM 304 H UNK 0 0.137 -9.345 2.346 0.00 0.00 H+0 HETATM 305 H UNK 0 0.223 -9.902 4.015 0.00 0.00 H+0 HETATM 306 H UNK 0 1.000 -7.078 5.130 0.00 0.00 H+0 CONECT 1 2 142 143 144 CONECT 2 1 3 145 CONECT 3 2 4 101 CONECT 4 3 5 146 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 98 147 CONECT 8 7 9 148 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 16 149 CONECT 12 11 13 150 151 CONECT 13 12 14 15 152 CONECT 14 13 153 154 155 CONECT 15 13 156 157 158 CONECT 16 11 17 159 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 25 160 CONECT 20 19 21 161 162 CONECT 21 20 22 163 164 CONECT 22 21 23 24 CONECT 23 22 165 166 CONECT 24 22 CONECT 25 19 26 167 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 95 168 CONECT 29 28 30 169 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 92 170 CONECT 33 32 34 171 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 41 172 CONECT 37 36 38 173 174 CONECT 38 37 39 40 175 CONECT 39 38 176 177 178 CONECT 40 38 179 180 181 CONECT 41 36 42 182 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 47 183 CONECT 45 44 46 184 185 CONECT 46 45 186 CONECT 47 44 48 187 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 89 188 CONECT 51 50 52 189 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 59 190 CONECT 55 54 56 191 192 CONECT 56 55 57 58 193 CONECT 57 56 194 195 196 CONECT 58 56 197 198 199 CONECT 59 54 60 200 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 65 201 CONECT 63 62 64 202 203 CONECT 64 63 204 CONECT 65 62 66 205 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 72 206 CONECT 69 68 70 207 208 CONECT 70 69 71 209 210 CONECT 71 70 72 211 212 CONECT 72 71 73 68 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 78 CONECT 76 75 77 213 CONECT 77 76 214 215 216 CONECT 78 75 79 217 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 218 219 CONECT 82 81 83 84 220 CONECT 83 82 221 CONECT 84 82 85 222 223 CONECT 85 84 86 224 225 CONECT 86 85 87 226 227 CONECT 87 86 88 228 229 CONECT 88 87 230 231 232 CONECT 89 50 90 91 233 CONECT 90 89 234 235 236 CONECT 91 89 237 238 239 CONECT 92 32 93 94 240 CONECT 93 92 241 242 243 CONECT 94 92 244 245 246 CONECT 95 28 96 97 247 CONECT 96 95 248 249 250 CONECT 97 95 251 252 253 CONECT 98 7 99 100 254 CONECT 99 98 255 256 257 CONECT 100 98 258 259 260 CONECT 101 3 102 103 CONECT 102 101 CONECT 103 101 104 261 CONECT 104 103 105 139 262 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 108 263 CONECT 108 107 109 135 264 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 112 265 CONECT 112 111 113 116 266 CONECT 113 112 114 267 268 CONECT 114 113 115 269 270 CONECT 115 114 271 CONECT 116 112 117 118 CONECT 117 116 CONECT 118 116 119 272 CONECT 119 118 120 123 273 CONECT 120 119 121 274 275 CONECT 121 120 122 276 277 CONECT 122 121 278 279 CONECT 123 119 124 125 CONECT 124 123 CONECT 125 123 126 280 CONECT 126 125 127 132 281 CONECT 127 126 128 282 283 CONECT 128 127 129 284 285 CONECT 129 128 130 286 287 CONECT 130 129 131 288 289 CONECT 131 130 290 291 CONECT 132 126 133 134 CONECT 133 132 CONECT 134 132 292 CONECT 135 108 136 137 293 CONECT 136 135 294 295 296 CONECT 137 135 138 297 298 CONECT 138 137 299 300 301 CONECT 139 104 140 141 302 CONECT 140 139 303 304 305 CONECT 141 139 306 CONECT 142 1 CONECT 143 1 CONECT 144 1 CONECT 145 2 CONECT 146 4 CONECT 147 7 CONECT 148 8 CONECT 149 11 CONECT 150 12 CONECT 151 12 CONECT 152 13 CONECT 153 14 CONECT 154 14 CONECT 155 14 CONECT 156 15 CONECT 157 15 CONECT 158 15 CONECT 159 16 CONECT 160 19 CONECT 161 20 CONECT 162 20 CONECT 163 21 CONECT 164 21 CONECT 165 23 CONECT 166 23 CONECT 167 25 CONECT 168 28 CONECT 169 29 CONECT 170 32 CONECT 171 33 CONECT 172 36 CONECT 173 37 CONECT 174 37 CONECT 175 38 CONECT 176 39 CONECT 177 39 CONECT 178 39 CONECT 179 40 CONECT 180 40 CONECT 181 40 CONECT 182 41 CONECT 183 44 CONECT 184 45 CONECT 185 45 CONECT 186 46 CONECT 187 47 CONECT 188 50 CONECT 189 51 CONECT 190 54 CONECT 191 55 CONECT 192 55 CONECT 193 56 CONECT 194 57 CONECT 195 57 CONECT 196 57 CONECT 197 58 CONECT 198 58 CONECT 199 58 CONECT 200 59 CONECT 201 62 CONECT 202 63 CONECT 203 63 CONECT 204 64 CONECT 205 65 CONECT 206 68 CONECT 207 69 CONECT 208 69 CONECT 209 70 CONECT 210 70 CONECT 211 71 CONECT 212 71 CONECT 213 76 CONECT 214 77 CONECT 215 77 CONECT 216 77 CONECT 217 78 CONECT 218 81 CONECT 219 81 CONECT 220 82 CONECT 221 83 CONECT 222 84 CONECT 223 84 CONECT 224 85 CONECT 225 85 CONECT 226 86 CONECT 227 86 CONECT 228 87 CONECT 229 87 CONECT 230 88 CONECT 231 88 CONECT 232 88 CONECT 233 89 CONECT 234 90 CONECT 235 90 CONECT 236 90 CONECT 237 91 CONECT 238 91 CONECT 239 91 CONECT 240 92 CONECT 241 93 CONECT 242 93 CONECT 243 93 CONECT 244 94 CONECT 245 94 CONECT 246 94 CONECT 247 95 CONECT 248 96 CONECT 249 96 CONECT 250 96 CONECT 251 97 CONECT 252 97 CONECT 253 97 CONECT 254 98 CONECT 255 99 CONECT 256 99 CONECT 257 99 CONECT 258 100 CONECT 259 100 CONECT 260 100 CONECT 261 103 CONECT 262 104 CONECT 263 107 CONECT 264 108 CONECT 265 111 CONECT 266 112 CONECT 267 113 CONECT 268 113 CONECT 269 114 CONECT 270 114 CONECT 271 115 CONECT 272 118 CONECT 273 119 CONECT 274 120 CONECT 275 120 CONECT 276 121 CONECT 277 121 CONECT 278 122 CONECT 279 122 CONECT 280 125 CONECT 281 126 CONECT 282 127 CONECT 283 127 CONECT 284 128 CONECT 285 128 CONECT 286 129 CONECT 287 129 CONECT 288 130 CONECT 289 130 CONECT 290 131 CONECT 291 131 CONECT 292 134 CONECT 293 135 CONECT 294 136 CONECT 295 136 CONECT 296 136 CONECT 297 137 CONECT 298 137 CONECT 299 138 CONECT 300 138 CONECT 301 138 CONECT 302 139 CONECT 303 140 CONECT 304 140 CONECT 305 140 CONECT 306 141 MASTER 0 0 0 0 0 0 0 0 306 0 612 0 END SMILES for NP0005344 (Tolaasin C)[H]OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(\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@]1([H])N(C(=O)C(\N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])O[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])O[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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([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])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])O[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 NP0005344 (Tolaasin C)InChI=1S/C94H165N21O26/c1-21-25-26-30-56(120)44-70(122)98-58(24-4)93(139)115-39-29-32-68(115)86(132)107-66(45-117)84(130)105-64(42-48(7)8)82(128)110-72(51(13)14)89(135)108-67(46-118)85(131)106-65(43-49(9)10)83(129)111-74(53(17)18)90(136)112-73(52(15)16)88(134)101-59(33-34-69(97)121)78(124)104-63(41-47(5)6)81(127)109-71(50(11)12)87(133)99-57(23-3)77(123)114-76(55(20)119)92(138)113-75(54(19)22-2)91(137)102-61(36-40-116)80(126)100-60(35-38-96)79(125)103-62(94(140)141)31-27-28-37-95/h23-24,47-56,59-68,71-76,116-120H,21-22,25-46,95-96H2,1-20H3,(H2,97,121)(H,98,122)(H,99,133)(H,100,126)(H,101,134)(H,102,137)(H,103,125)(H,104,124)(H,105,130)(H,106,131)(H,107,132)(H,108,135)(H,109,127)(H,110,128)(H,111,129)(H,112,136)(H,113,138)(H,114,123)(H,140,141)/b57-23-,58-24-/t54-,55+,56-,59-,60+,61+,62-,63+,64-,65+,66+,67+,68-,71+,72+,73-,74+,75+,76-/m1/s1 3D Structure for NP0005344 (Tolaasin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C94H165N21O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2005.4750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2004.22346 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-6-amino-2-[(2S)-4-amino-2-[(2S)-2-[(2S,3R)-2-[(2R,3S)-2-[(2Z)-2-[(2S)-2-[(2S)-2-[(2R)-4-carbamoyl-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2R)-2-[(2S)-3-hydroxy-2-{[(2R)-1-[(2Z)-2-[(3R)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]butanamido]-4-methylpentanamido]-3-methylbutanamido]but-2-enamido]-3-hydroxybutanamido]-3-methylpentanamido]-4-hydroxybutanamido]butanamido]hexanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-6-amino-2-[(2S)-4-amino-2-[(2S)-2-[(2S,3R)-2-[(2R,3S)-2-[(2Z)-2-[(2S)-2-[(2S)-2-[(2R)-4-carbamoyl-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2R)-2-[(2S)-3-hydroxy-2-{[(2R)-1-[(2Z)-2-[(3R)-3-hydroxyoctanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylbutanamido]butanamido]-4-methylpentanamido]-3-methylbutanamido]but-2-enamido]-3-hydroxybutanamido]-3-methylpentanamido]-4-hydroxybutanamido]butanamido]hexanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC(O)CC(=O)N\C(=C/C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)N\C(=C/C)C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)NC(CCO)C(=O)NC(CCN)C(=O)NC(CCCCN)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C94H165N21O26/c1-21-25-26-30-56(120)44-70(122)98-58(24-4)93(139)115-39-29-32-68(115)86(132)107-66(45-117)84(130)105-64(42-48(7)8)82(128)110-72(51(13)14)89(135)108-67(46-118)85(131)106-65(43-49(9)10)83(129)111-74(53(17)18)90(136)112-73(52(15)16)88(134)101-59(33-34-69(97)121)78(124)104-63(41-47(5)6)81(127)109-71(50(11)12)87(133)99-57(23-3)77(123)114-76(55(20)119)92(138)113-75(54(19)22-2)91(137)102-61(36-40-116)80(126)100-60(35-38-96)79(125)103-62(94(140)141)31-27-28-37-95/h23-24,47-56,59-68,71-76,116-120H,21-22,25-46,95-96H2,1-20H3,(H2,97,121)(H,98,122)(H,99,133)(H,100,126)(H,101,134)(H,102,137)(H,103,125)(H,104,124)(H,105,130)(H,106,131)(H,107,132)(H,108,135)(H,109,127)(H,110,128)(H,111,129)(H,112,136)(H,113,138)(H,114,123)(H,140,141)/b57-23-,58-24- | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UGYMVVYXANRMNC-QYJGSTTLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA002448 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443919 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583775 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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