Showing NP-Card for Anantin B1 (NP0016264)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:17:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:22:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016264 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Anantin B1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Anantin B1 is found in Streptomyces. It was first documented in 2017 (PMID: 28244986). Based on a literature review very few articles have been published on (2S)-2-({2-[(2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2S,3S)-2-({[(5S,8S,14S,20S,23S)-5-benzyl-8-[(2S)-butan-2-yl]-3,6,9,12,15,18,21,25-octahydroxy-20-[(C-hydroxycarbonimidoyl)methyl]-14-[(1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1(25),3,6,9,12,15,18,21-octaen-23-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-3-phenylpropanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0016264 (Anantin B1)
Mrv1652307042107143D
240247 0 0 0 0 999 V2000
-0.7887 -8.7893 6.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0016264 (Anantin B1)
RDKit 3D
240247 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0016264 (Anantin B1)
Mrv1652307042107143D
240247 0 0 0 0 999 V2000
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129240 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016264
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([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])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C88H109N21O22/c1-5-48(3)76-86(128)97-45-75(119)100-62(34-54-38-91-58-25-17-16-24-57(54)58)79(121)96-44-74(118)102-64(36-68(89)112)83(125)105-65(37-69(113)92-41-71(115)99-60(84(126)108-76)31-51-20-12-8-13-21-51)85(127)109-77(49(4)6-2)87(129)106-59(30-50-18-10-7-11-19-50)78(120)95-43-73(117)101-63(35-55-39-90-47-98-55)82(124)104-61(32-53-26-28-56(111)29-27-53)81(123)107-67(46-110)80(122)94-40-70(114)93-42-72(116)103-66(88(130)131)33-52-22-14-9-15-23-52/h7-29,38-39,47-49,59-67,76-77,91,110-111H,5-6,30-37,40-46H2,1-4H3,(H2,89,112)(H,90,98)(H,92,113)(H,93,114)(H,94,122)(H,95,120)(H,96,121)(H,97,128)(H,99,115)(H,100,119)(H,101,117)(H,102,118)(H,103,116)(H,104,124)(H,105,125)(H,106,129)(H,107,123)(H,108,126)(H,109,127)(H,130,131)/t48-,49-,59-,60-,61-,62-,63-,64-,65-,66-,67-,76-,77-/m0/s1
> <INCHI_KEY>
CZUGODYQYHOOOX-TWCDBULKSA-N
> <FORMULA>
C88H109N21O22
> <MOLECULAR_WEIGHT>
1812.965
> <EXACT_MASS>
1811.805604234
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
240
> <JCHEM_AVERAGE_POLARIZABILITY>
183.7733482431101
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-{[(5S,8S,14S,20S,23S)-5-benzyl-8-[(2S)-butan-2-yl]-20-(carbamoylmethyl)-14-[(1H-indol-3-yl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-23-yl]formamido}-3-methylpentanamido]-3-phenylpropanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]acetamido}acetamido)-3-phenylpropanoic acid
> <JCHEM_LOGP>
-6.505893596575509
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.497952169830194
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8406647851350972
> <JCHEM_PKA_STRONGEST_BASIC>
6.742795675916074
> <JCHEM_POLAR_SURFACE_AREA>
660.0199999999999
> <JCHEM_REFRACTIVITY>
463.44640000000027
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-{[(5S,8S,14S,20S,23S)-5-benzyl-8-[(2S)-butan-2-yl]-20-(carbamoylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-23-yl]formamido}-3-methylpentanamido]-3-phenylpropanamido]acetamido}-3-(3H-imidazol-4-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]acetamido}acetamido)-3-phenylpropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016264 (Anantin B1)
RDKit 3D
240247 0 0 0 0 0 0 0 0999 V2000
-0.7887 -8.7893 6.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9390 3.6463 -2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5225 4.0038 -0.9892 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1442 4.2338 -3.2865 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0418 5.2679 -3.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4416 4.7674 -3.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2931 5.6372 -4.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.1106 2.8885 -3.4627 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0128 3.0178 -2.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3189 4.4666 -2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7209 5.3817 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3312 6.6021 -1.2957 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3130 6.4202 -2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3286 5.1602 -2.6505 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8619 1.5989 -4.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8728 0.8735 -3.6779 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.3486 -0.1156 -5.8689 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3643 -1.2794 -4.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7359 -1.3553 -4.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1055 -0.8018 -3.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3691 -0.8650 -2.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3546 -1.5341 -3.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6408 -1.6083 -2.9158 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.7155 -2.0173 -5.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1235 0.1428 -6.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2650 0.9094 -6.0884 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.6481 0.0526 -8.6417 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4579 -0.6487 -8.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6190 -2.0197 -8.3911 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5531 1.5298 -8.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6427 2.1520 -8.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3315 2.2613 -8.3965 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4680 3.6817 -8.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2336 4.4447 -8.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8705 6.6239 -7.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5737 8.6882 -7.2373 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6382 10.1150 -7.0208 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6204 10.6338 -6.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5883 10.2276 -4.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7825 10.8871 -3.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8136 10.5278 -2.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6361 9.5216 -1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4438 8.8597 -2.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4054 9.2260 -4.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0045 10.7129 -8.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1740 9.8961 -9.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1316 12.0386 -8.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1911 3.1931 2.1379 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1680 4.5364 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9530 3.0796 3.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6021 4.2678 4.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9203 -0.8347 4.2845 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7337 -1.3570 5.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4253 -2.3710 5.9577 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 -0.8596 6.6443 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.0501 0.7089 7.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0016264 (Anantin B1)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 -0.789 -8.789 6.058 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.829 -8.468 4.979 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.012 -6.996 4.834 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.484 -6.361 6.123 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.991 -6.696 3.684 0.00 0.00 C+0 HETATM 6 N UNK 0 -4.234 -7.327 4.050 0.00 0.00 N+0 HETATM 7 C UNK 0 -5.418 -6.684 4.490 0.00 0.00 C+0 HETATM 8 O UNK 0 -5.791 -6.898 5.708 0.00 0.00 O+0 HETATM 9 C UNK 0 -6.289 -5.782 3.706 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.752 -6.184 3.770 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.362 -6.235 5.079 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.429 -7.447 5.755 0.00 0.00 C+0 HETATM 13 C UNK 0 -9.005 -7.565 7.016 0.00 0.00 C+0 HETATM 14 C UNK 0 -9.533 -6.460 7.646 0.00 0.00 C+0 HETATM 15 C UNK 0 -9.486 -5.260 7.010 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.910 -5.167 5.754 0.00 0.00 C+0 HETATM 17 N UNK 0 -5.851 -5.727 2.300 0.00 0.00 N+0 HETATM 18 C UNK 0 -6.519 -5.228 1.205 0.00 0.00 C+0 HETATM 19 O UNK 0 -6.632 -5.989 0.174 0.00 0.00 O+0 HETATM 20 C UNK 0 -7.161 -3.914 0.988 0.00 0.00 C+0 HETATM 21 N UNK 0 -7.009 -2.948 2.002 0.00 0.00 N+0 HETATM 22 C UNK 0 -6.122 -1.865 2.135 0.00 0.00 C+0 HETATM 23 O UNK 0 -6.666 -0.692 2.173 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.662 -1.974 2.241 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.033 -0.897 3.168 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.833 0.299 2.366 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.816 0.978 1.976 0.00 0.00 O+0 HETATM 28 N UNK 0 -2.567 0.804 1.971 0.00 0.00 N+0 HETATM 29 C UNK 0 -2.482 2.025 1.176 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.522 1.932 0.097 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.032 0.668 0.039 0.00 0.00 O+0 HETATM 32 N UNK 0 -0.989 2.733 -0.861 0.00 0.00 N+0 HETATM 33 C UNK 0 -0.040 2.525 -1.884 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.447 1.937 -3.182 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.977 0.547 -3.117 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.312 0.215 -3.114 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.684 -1.104 -3.041 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.775 -2.128 -2.972 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.419 -1.832 -2.974 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.067 -0.523 -3.046 0.00 0.00 C+0 HETATM 41 C UNK 0 0.939 3.646 -2.030 0.00 0.00 C+0 HETATM 42 O UNK 0 1.523 4.004 -0.989 0.00 0.00 O+0 HETATM 43 N UNK 0 1.144 4.234 -3.287 0.00 0.00 N+0 HETATM 44 C UNK 0 2.042 5.268 -3.640 0.00 0.00 C+0 HETATM 45 C UNK 0 3.442 4.767 -3.678 0.00 0.00 C+0 HETATM 46 O UNK 0 4.293 5.637 -4.076 0.00 0.00 O+0 HETATM 47 N UNK 0 3.767 3.469 -3.329 0.00 0.00 N+0 HETATM 48 C UNK 0 5.111 2.889 -3.463 0.00 0.00 C+0 HETATM 49 C UNK 0 6.013 3.018 -2.310 0.00 0.00 C+0 HETATM 50 C UNK 0 6.319 4.467 -2.029 0.00 0.00 C+0 HETATM 51 C UNK 0 5.721 5.382 -1.198 0.00 0.00 C+0 HETATM 52 N UNK 0 6.331 6.602 -1.296 0.00 0.00 N+0 HETATM 53 C UNK 0 7.313 6.420 -2.198 0.00 0.00 C+0 HETATM 54 N UNK 0 7.329 5.160 -2.651 0.00 0.00 N+0 HETATM 55 C UNK 0 4.862 1.599 -4.093 0.00 0.00 C+0 HETATM 56 O UNK 0 3.873 0.874 -3.678 0.00 0.00 O+0 HETATM 57 N UNK 0 5.650 1.136 -5.156 0.00 0.00 N+0 HETATM 58 C UNK 0 5.349 -0.116 -5.869 0.00 0.00 C+0 HETATM 59 C UNK 0 5.364 -1.279 -4.964 0.00 0.00 C+0 HETATM 60 C UNK 0 6.736 -1.355 -4.377 0.00 0.00 C+0 HETATM 61 C UNK 0 7.106 -0.802 -3.180 0.00 0.00 C+0 HETATM 62 C UNK 0 8.369 -0.865 -2.680 0.00 0.00 C+0 HETATM 63 C UNK 0 9.355 -1.534 -3.421 0.00 0.00 C+0 HETATM 64 O UNK 0 10.641 -1.608 -2.916 0.00 0.00 O+0 HETATM 65 C UNK 0 9.009 -2.108 -4.642 0.00 0.00 C+0 HETATM 66 C UNK 0 7.715 -2.017 -5.114 0.00 0.00 C+0 HETATM 67 C UNK 0 4.123 0.143 -6.653 0.00 0.00 C+0 HETATM 68 O UNK 0 3.265 0.909 -6.088 0.00 0.00 O+0 HETATM 69 N UNK 0 3.881 -0.375 -7.930 0.00 0.00 N+0 HETATM 70 C UNK 0 2.648 0.053 -8.642 0.00 0.00 C+0 HETATM 71 C UNK 0 1.458 -0.649 -8.152 0.00 0.00 C+0 HETATM 72 O UNK 0 1.619 -2.020 -8.391 0.00 0.00 O+0 HETATM 73 C UNK 0 2.553 1.530 -8.371 0.00 0.00 C+0 HETATM 74 O UNK 0 3.643 2.152 -8.102 0.00 0.00 O+0 HETATM 75 N UNK 0 1.331 2.261 -8.396 0.00 0.00 N+0 HETATM 76 C UNK 0 1.468 3.682 -8.063 0.00 0.00 C+0 HETATM 77 C UNK 0 0.234 4.445 -8.062 0.00 0.00 C+0 HETATM 78 O UNK 0 -0.860 3.944 -8.320 0.00 0.00 O+0 HETATM 79 N UNK 0 0.331 5.862 -7.733 0.00 0.00 N+0 HETATM 80 C UNK 0 -0.871 6.624 -7.723 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.669 8.044 -7.458 0.00 0.00 C+0 HETATM 82 O UNK 0 -1.747 8.787 -7.426 0.00 0.00 O+0 HETATM 83 N UNK 0 0.574 8.688 -7.237 0.00 0.00 N+0 HETATM 84 C UNK 0 0.638 10.115 -7.021 0.00 0.00 C+0 HETATM 85 C UNK 0 1.620 10.634 -6.069 0.00 0.00 C+0 HETATM 86 C UNK 0 1.588 10.228 -4.671 0.00 0.00 C+0 HETATM 87 C UNK 0 0.783 10.887 -3.767 0.00 0.00 C+0 HETATM 88 C UNK 0 0.814 10.528 -2.440 0.00 0.00 C+0 HETATM 89 C UNK 0 1.636 9.522 -1.981 0.00 0.00 C+0 HETATM 90 C UNK 0 2.444 8.860 -2.871 0.00 0.00 C+0 HETATM 91 C UNK 0 2.405 9.226 -4.219 0.00 0.00 C+0 HETATM 92 C UNK 0 1.004 10.713 -8.375 0.00 0.00 C+0 HETATM 93 O UNK 0 1.174 9.896 -9.314 0.00 0.00 O+0 HETATM 94 O UNK 0 1.132 12.039 -8.570 0.00 0.00 O+0 HETATM 95 C UNK 0 -2.191 3.193 2.138 0.00 0.00 C+0 HETATM 96 C UNK 0 -2.168 4.536 1.540 0.00 0.00 C+0 HETATM 97 C UNK 0 -2.953 3.080 3.423 0.00 0.00 C+0 HETATM 98 C UNK 0 -2.602 4.268 4.311 0.00 0.00 C+0 HETATM 99 N UNK 0 -4.920 -0.835 4.285 0.00 0.00 N+0 HETATM 100 C UNK 0 -4.734 -1.357 5.598 0.00 0.00 C+0 HETATM 101 O UNK 0 -5.425 -2.371 5.958 0.00 0.00 O+0 HETATM 102 C UNK 0 -3.811 -0.860 6.644 0.00 0.00 C+0 HETATM 103 C UNK 0 -2.913 0.262 6.184 0.00 0.00 C+0 HETATM 104 C UNK 0 -2.050 0.709 7.298 0.00 0.00 C+0 HETATM 105 N UNK 0 -2.301 0.233 8.599 0.00 0.00 N+0 HETATM 106 O UNK 0 -1.114 1.494 7.093 0.00 0.00 O+0 HETATM 107 N UNK 0 -3.067 -1.924 7.295 0.00 0.00 N+0 HETATM 108 C UNK 0 -1.831 -2.466 6.886 0.00 0.00 C+0 HETATM 109 O UNK 0 -0.913 -2.602 7.765 0.00 0.00 O+0 HETATM 110 C UNK 0 -1.446 -2.919 5.532 0.00 0.00 C+0 HETATM 111 N UNK 0 -0.439 -2.094 4.926 0.00 0.00 N+0 HETATM 112 C UNK 0 0.276 -2.442 3.765 0.00 0.00 C+0 HETATM 113 O UNK 0 0.734 -1.506 3.036 0.00 0.00 O+0 HETATM 114 C UNK 0 0.529 -3.862 3.345 0.00 0.00 C+0 HETATM 115 C UNK 0 1.732 -4.297 4.137 0.00 0.00 C+0 HETATM 116 C UNK 0 2.925 -3.454 3.907 0.00 0.00 C+0 HETATM 117 C UNK 0 3.396 -2.407 4.718 0.00 0.00 C+0 HETATM 118 N UNK 0 4.500 -1.862 4.190 0.00 0.00 N+0 HETATM 119 C UNK 0 4.792 -2.506 3.047 0.00 0.00 C+0 HETATM 120 C UNK 0 5.813 -2.336 2.148 0.00 0.00 C+0 HETATM 121 C UNK 0 5.941 -3.119 1.025 0.00 0.00 C+0 HETATM 122 C UNK 0 4.983 -4.121 0.812 0.00 0.00 C+0 HETATM 123 C UNK 0 3.961 -4.278 1.738 0.00 0.00 C+0 HETATM 124 C UNK 0 3.828 -3.490 2.867 0.00 0.00 C+0 HETATM 125 N UNK 0 0.720 -4.000 1.929 0.00 0.00 N+0 HETATM 126 C UNK 0 0.118 -5.048 1.171 0.00 0.00 C+0 HETATM 127 O UNK 0 0.789 -5.663 0.305 0.00 0.00 O+0 HETATM 128 C UNK 0 -1.297 -5.469 1.363 0.00 0.00 C+0 HETATM 129 N UNK 0 -1.389 -6.884 1.697 0.00 0.00 N+0 HETATM 130 C UNK 0 -2.390 -7.428 2.509 0.00 0.00 C+0 HETATM 131 O UNK 0 -2.820 -8.596 2.234 0.00 0.00 O+0 HETATM 132 H UNK 0 -0.957 -8.083 6.871 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.915 -9.859 6.357 0.00 0.00 H+0 HETATM 134 H UNK 0 0.209 -8.555 5.632 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.474 -9.000 4.074 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.787 -8.962 5.244 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.024 -6.535 4.613 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.970 -7.123 6.762 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.138 -5.475 5.963 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.605 -5.968 6.707 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.059 -5.625 3.534 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.265 -8.384 3.999 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.117 -4.765 4.101 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.331 -5.579 3.004 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.766 -7.225 3.328 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.041 -8.375 5.348 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.069 -8.512 7.540 0.00 0.00 H+0 HETATM 148 H UNK 0 -9.986 -6.529 8.634 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.914 -4.394 7.529 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.902 -4.202 5.291 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.885 -6.147 2.146 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.720 -3.542 0.014 0.00 0.00 H+0 HETATM 153 H UNK 0 -8.247 -4.079 0.711 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.721 -3.057 2.816 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.225 -1.802 1.241 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.312 -2.967 2.625 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.017 -1.307 3.400 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.725 0.322 2.245 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.487 2.273 0.780 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.367 3.774 -0.839 0.00 0.00 H+0 HETATM 161 H UNK 0 0.676 1.666 -1.481 0.00 0.00 H+0 HETATM 162 H UNK 0 0.381 1.874 -3.920 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.189 2.652 -3.667 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.049 1.017 -3.186 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.733 -1.402 -3.033 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.075 -3.175 -2.916 0.00 0.00 H+0 HETATM 167 H UNK 0 0.274 -2.673 -2.931 0.00 0.00 H+0 HETATM 168 H UNK 0 0.994 -0.265 -3.033 0.00 0.00 H+0 HETATM 169 H UNK 0 0.559 3.875 -4.120 0.00 0.00 H+0 HETATM 170 H UNK 0 1.950 6.044 -2.819 0.00 0.00 H+0 HETATM 171 H UNK 0 1.841 5.729 -4.627 0.00 0.00 H+0 HETATM 172 H UNK 0 3.025 2.846 -2.947 0.00 0.00 H+0 HETATM 173 H UNK 0 5.607 3.536 -4.292 0.00 0.00 H+0 HETATM 174 H UNK 0 5.535 2.613 -1.393 0.00 0.00 H+0 HETATM 175 H UNK 0 6.972 2.465 -2.461 0.00 0.00 H+0 HETATM 176 H UNK 0 4.892 5.203 -0.552 0.00 0.00 H+0 HETATM 177 H UNK 0 7.989 7.172 -2.533 0.00 0.00 H+0 HETATM 178 H UNK 0 7.988 4.776 -3.351 0.00 0.00 H+0 HETATM 179 H UNK 0 6.495 1.651 -5.491 0.00 0.00 H+0 HETATM 180 H UNK 0 6.178 -0.287 -6.635 0.00 0.00 H+0 HETATM 181 H UNK 0 5.133 -2.236 -5.502 0.00 0.00 H+0 HETATM 182 H UNK 0 4.657 -1.171 -4.135 0.00 0.00 H+0 HETATM 183 H UNK 0 6.358 -0.287 -2.591 0.00 0.00 H+0 HETATM 184 H UNK 0 8.665 -0.432 -1.709 0.00 0.00 H+0 HETATM 185 H UNK 0 11.352 -2.093 -3.441 0.00 0.00 H+0 HETATM 186 H UNK 0 9.780 -2.629 -5.214 0.00 0.00 H+0 HETATM 187 H UNK 0 7.482 -2.467 -6.070 0.00 0.00 H+0 HETATM 188 H UNK 0 4.519 -1.035 -8.375 0.00 0.00 H+0 HETATM 189 H UNK 0 2.823 -0.086 -9.722 0.00 0.00 H+0 HETATM 190 H UNK 0 1.398 -0.548 -7.025 0.00 0.00 H+0 HETATM 191 H UNK 0 0.476 -0.272 -8.490 0.00 0.00 H+0 HETATM 192 H UNK 0 1.649 -2.506 -7.548 0.00 0.00 H+0 HETATM 193 H UNK 0 0.438 1.872 -8.611 0.00 0.00 H+0 HETATM 194 H UNK 0 1.873 3.654 -6.990 0.00 0.00 H+0 HETATM 195 H UNK 0 2.263 4.138 -8.694 0.00 0.00 H+0 HETATM 196 H UNK 0 1.255 6.266 -7.511 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.448 6.462 -8.682 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.543 6.153 -6.943 0.00 0.00 H+0 HETATM 199 H UNK 0 1.448 8.159 -7.235 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.426 10.452 -6.873 0.00 0.00 H+0 HETATM 201 H UNK 0 1.694 11.775 -6.114 0.00 0.00 H+0 HETATM 202 H UNK 0 2.655 10.351 -6.484 0.00 0.00 H+0 HETATM 203 H UNK 0 0.114 11.715 -4.071 0.00 0.00 H+0 HETATM 204 H UNK 0 0.205 11.015 -1.683 0.00 0.00 H+0 HETATM 205 H UNK 0 1.673 9.210 -0.930 0.00 0.00 H+0 HETATM 206 H UNK 0 3.107 8.065 -2.528 0.00 0.00 H+0 HETATM 207 H UNK 0 3.072 8.648 -4.868 0.00 0.00 H+0 HETATM 208 H UNK 0 0.904 12.658 -7.786 0.00 0.00 H+0 HETATM 209 H UNK 0 -1.105 2.969 2.453 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.712 4.581 0.574 0.00 0.00 H+0 HETATM 211 H UNK 0 -2.657 5.303 2.241 0.00 0.00 H+0 HETATM 212 H UNK 0 -1.147 4.907 1.402 0.00 0.00 H+0 HETATM 213 H UNK 0 -2.651 2.135 3.893 0.00 0.00 H+0 HETATM 214 H UNK 0 -4.046 3.047 3.280 0.00 0.00 H+0 HETATM 215 H UNK 0 -2.560 3.974 5.380 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.611 4.638 3.998 0.00 0.00 H+0 HETATM 217 H UNK 0 -3.402 5.008 4.125 0.00 0.00 H+0 HETATM 218 H UNK 0 -5.826 -0.340 4.140 0.00 0.00 H+0 HETATM 219 H UNK 0 -4.494 -0.360 7.416 0.00 0.00 H+0 HETATM 220 H UNK 0 -3.508 1.162 5.863 0.00 0.00 H+0 HETATM 221 H UNK 0 -2.326 0.004 5.269 0.00 0.00 H+0 HETATM 222 H UNK 0 -3.209 0.542 9.079 0.00 0.00 H+0 HETATM 223 H UNK 0 -1.688 -0.391 9.136 0.00 0.00 H+0 HETATM 224 H UNK 0 -3.531 -2.323 8.178 0.00 0.00 H+0 HETATM 225 H UNK 0 -0.984 -3.961 5.561 0.00 0.00 H+0 HETATM 226 H UNK 0 -2.305 -3.042 4.834 0.00 0.00 H+0 HETATM 227 H UNK 0 -0.224 -1.175 5.388 0.00 0.00 H+0 HETATM 228 H UNK 0 -0.386 -4.421 3.655 0.00 0.00 H+0 HETATM 229 H UNK 0 1.495 -4.222 5.244 0.00 0.00 H+0 HETATM 230 H UNK 0 1.944 -5.358 3.902 0.00 0.00 H+0 HETATM 231 H UNK 0 2.962 -2.051 5.644 0.00 0.00 H+0 HETATM 232 H UNK 0 5.087 -1.052 4.548 0.00 0.00 H+0 HETATM 233 H UNK 0 6.580 -1.561 2.297 0.00 0.00 H+0 HETATM 234 H UNK 0 6.723 -3.025 0.298 0.00 0.00 H+0 HETATM 235 H UNK 0 5.104 -4.724 -0.071 0.00 0.00 H+0 HETATM 236 H UNK 0 3.252 -5.066 1.553 0.00 0.00 H+0 HETATM 237 H UNK 0 1.321 -3.304 1.447 0.00 0.00 H+0 HETATM 238 H UNK 0 -1.868 -5.197 0.464 0.00 0.00 H+0 HETATM 239 H UNK 0 -1.710 -4.901 2.200 0.00 0.00 H+0 HETATM 240 H UNK 0 -0.645 -7.490 1.289 0.00 0.00 H+0 CONECT 1 2 132 133 134 CONECT 2 1 3 135 136 CONECT 3 2 4 5 137 CONECT 4 3 138 139 140 CONECT 5 3 6 130 141 CONECT 6 5 7 142 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 143 CONECT 10 9 11 144 145 CONECT 11 10 12 16 CONECT 12 11 13 146 CONECT 13 12 14 147 CONECT 14 13 15 148 CONECT 15 14 16 149 CONECT 16 15 11 150 CONECT 17 9 18 151 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 152 153 CONECT 21 20 22 154 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 155 156 CONECT 25 24 26 99 157 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 158 CONECT 29 28 30 95 159 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 160 CONECT 33 32 34 41 161 CONECT 34 33 35 162 163 CONECT 35 34 36 40 CONECT 36 35 37 164 CONECT 37 36 38 165 CONECT 38 37 39 166 CONECT 39 38 40 167 CONECT 40 39 35 168 CONECT 41 33 42 43 CONECT 42 41 CONECT 43 41 44 169 CONECT 44 43 45 170 171 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 172 CONECT 48 47 49 55 173 CONECT 49 48 50 174 175 CONECT 50 49 51 54 CONECT 51 50 52 176 CONECT 52 51 53 CONECT 53 52 54 177 CONECT 54 53 50 178 CONECT 55 48 56 57 CONECT 56 55 CONECT 57 55 58 179 CONECT 58 57 59 67 180 CONECT 59 58 60 181 182 CONECT 60 59 61 66 CONECT 61 60 62 183 CONECT 62 61 63 184 CONECT 63 62 64 65 CONECT 64 63 185 CONECT 65 63 66 186 CONECT 66 65 60 187 CONECT 67 58 68 69 CONECT 68 67 CONECT 69 67 70 188 CONECT 70 69 71 73 189 CONECT 71 70 72 190 191 CONECT 72 71 192 CONECT 73 70 74 75 CONECT 74 73 CONECT 75 73 76 193 CONECT 76 75 77 194 195 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 196 CONECT 80 79 81 197 198 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 199 CONECT 84 83 85 92 200 CONECT 85 84 86 201 202 CONECT 86 85 87 91 CONECT 87 86 88 203 CONECT 88 87 89 204 CONECT 89 88 90 205 CONECT 90 89 91 206 CONECT 91 90 86 207 CONECT 92 84 93 94 CONECT 93 92 CONECT 94 92 208 CONECT 95 29 96 97 209 CONECT 96 95 210 211 212 CONECT 97 95 98 213 214 CONECT 98 97 215 216 217 CONECT 99 25 100 218 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 103 107 219 CONECT 103 102 104 220 221 CONECT 104 103 105 106 CONECT 105 104 222 223 CONECT 106 104 CONECT 107 102 108 224 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 111 225 226 CONECT 111 110 112 227 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 115 125 228 CONECT 115 114 116 229 230 CONECT 116 115 117 124 CONECT 117 116 118 231 CONECT 118 117 119 232 CONECT 119 118 120 124 CONECT 120 119 121 233 CONECT 121 120 122 234 CONECT 122 121 123 235 CONECT 123 122 124 236 CONECT 124 123 116 119 CONECT 125 114 126 237 CONECT 126 125 127 128 CONECT 127 126 CONECT 128 126 129 238 239 CONECT 129 128 130 240 CONECT 130 129 131 5 CONECT 131 130 CONECT 132 1 CONECT 133 1 CONECT 134 1 CONECT 135 2 CONECT 136 2 CONECT 137 3 CONECT 138 4 CONECT 139 4 CONECT 140 4 CONECT 141 5 CONECT 142 6 CONECT 143 9 CONECT 144 10 CONECT 145 10 CONECT 146 12 CONECT 147 13 CONECT 148 14 CONECT 149 15 CONECT 150 16 CONECT 151 17 CONECT 152 20 CONECT 153 20 CONECT 154 21 CONECT 155 24 CONECT 156 24 CONECT 157 25 CONECT 158 28 CONECT 159 29 CONECT 160 32 CONECT 161 33 CONECT 162 34 CONECT 163 34 CONECT 164 36 CONECT 165 37 CONECT 166 38 CONECT 167 39 CONECT 168 40 CONECT 169 43 CONECT 170 44 CONECT 171 44 CONECT 172 47 CONECT 173 48 CONECT 174 49 CONECT 175 49 CONECT 176 51 CONECT 177 53 CONECT 178 54 CONECT 179 57 CONECT 180 58 CONECT 181 59 CONECT 182 59 CONECT 183 61 CONECT 184 62 CONECT 185 64 CONECT 186 65 CONECT 187 66 CONECT 188 69 CONECT 189 70 CONECT 190 71 CONECT 191 71 CONECT 192 72 CONECT 193 75 CONECT 194 76 CONECT 195 76 CONECT 196 79 CONECT 197 80 CONECT 198 80 CONECT 199 83 CONECT 200 84 CONECT 201 85 CONECT 202 85 CONECT 203 87 CONECT 204 88 CONECT 205 89 CONECT 206 90 CONECT 207 91 CONECT 208 94 CONECT 209 95 CONECT 210 96 CONECT 211 96 CONECT 212 96 CONECT 213 97 CONECT 214 97 CONECT 215 98 CONECT 216 98 CONECT 217 98 CONECT 218 99 CONECT 219 102 CONECT 220 103 CONECT 221 103 CONECT 222 105 CONECT 223 105 CONECT 224 107 CONECT 225 110 CONECT 226 110 CONECT 227 111 CONECT 228 114 CONECT 229 115 CONECT 230 115 CONECT 231 117 CONECT 232 118 CONECT 233 120 CONECT 234 121 CONECT 235 122 CONECT 236 123 CONECT 237 125 CONECT 238 128 CONECT 239 128 CONECT 240 129 MASTER 0 0 0 0 0 0 0 0 240 0 494 0 END SMILES for NP0016264 (Anantin B1)[H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([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])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0016264 (Anantin B1)InChI=1S/C88H109N21O22/c1-5-48(3)76-86(128)97-45-75(119)100-62(34-54-38-91-58-25-17-16-24-57(54)58)79(121)96-44-74(118)102-64(36-68(89)112)83(125)105-65(37-69(113)92-41-71(115)99-60(84(126)108-76)31-51-20-12-8-13-21-51)85(127)109-77(49(4)6-2)87(129)106-59(30-50-18-10-7-11-19-50)78(120)95-43-73(117)101-63(35-55-39-90-47-98-55)82(124)104-61(32-53-26-28-56(111)29-27-53)81(123)107-67(46-110)80(122)94-40-70(114)93-42-72(116)103-66(88(130)131)33-52-22-14-9-15-23-52/h7-29,38-39,47-49,59-67,76-77,91,110-111H,5-6,30-37,40-46H2,1-4H3,(H2,89,112)(H,90,98)(H,92,113)(H,93,114)(H,94,122)(H,95,120)(H,96,121)(H,97,128)(H,99,115)(H,100,119)(H,101,117)(H,102,118)(H,103,116)(H,104,124)(H,105,125)(H,106,129)(H,107,123)(H,108,126)(H,109,127)(H,130,131)/t48-,49-,59-,60-,61-,62-,63-,64-,65-,66-,67-,76-,77-/m0/s1 3D Structure for NP0016264 (Anantin B1) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C88H109N21O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1812.9650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1811.80560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-{[(5S,8S,14S,20S,23S)-5-benzyl-8-[(2S)-butan-2-yl]-20-(carbamoylmethyl)-14-[(1H-indol-3-yl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-23-yl]formamido}-3-methylpentanamido]-3-phenylpropanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]acetamido}acetamido)-3-phenylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-{[(5S,8S,14S,20S,23S)-5-benzyl-8-[(2S)-butan-2-yl]-20-(carbamoylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosan-23-yl]formamido}-3-methylpentanamido]-3-phenylpropanamido]acetamido}-3-(3H-imidazol-4-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]acetamido}acetamido)-3-phenylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H]1CC(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C23)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C88H109N21O22/c1-5-48(3)76-86(128)97-45-75(119)100-62(34-54-38-91-58-25-17-16-24-57(54)58)79(121)96-44-74(118)102-64(36-68(89)112)83(125)105-65(37-69(113)92-41-71(115)99-60(84(126)108-76)31-51-20-12-8-13-21-51)85(127)109-77(49(4)6-2)87(129)106-59(30-50-18-10-7-11-19-50)78(120)95-43-73(117)101-63(35-55-39-90-47-98-55)82(124)104-61(32-53-26-28-56(111)29-27-53)81(123)107-67(46-110)80(122)94-40-70(114)93-42-72(116)103-66(88(130)131)33-52-22-14-9-15-23-52/h7-29,38-39,47-49,59-67,76-77,91,110-111H,5-6,30-37,40-46H2,1-4H3,(H2,89,112)(H,90,98)(H,92,113)(H,93,114)(H,94,122)(H,95,120)(H,96,121)(H,97,128)(H,99,115)(H,100,119)(H,101,117)(H,102,118)(H,103,116)(H,104,124)(H,105,125)(H,106,129)(H,107,123)(H,108,126)(H,109,127)(H,130,131)/t48-,49-,59-,60-,61-,62-,63-,64-,65-,66-,67-,76-,77-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CZUGODYQYHOOOX-TWCDBULKSA-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 | NPA028407 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 124080858 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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