Showing NP-Card for Anantin (NP0007551)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 04:24:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:57:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007551 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Anantin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Anantin is found in Streptomyces coerulescens. It was first documented in 1991 (PMID: 1826288). Based on a literature review very few articles have been published on (3R)-3-[(2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2S,3R)-2-({[(5S,8R,14R,20R,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]-3-{[(1R)-1-carboxy-2-phenylethyl]-C-hydroxycarbonimidoyl}propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007551 (Anantin)
Mrv1652307012119523D
246253 0 0 0 0 999 V2000
-6.7451 -0.0728 3.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1717 -1.0405 2.3584 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.7021 2.0967 1.9727 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2459 3.3009 2.6465 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9475 3.2040 3.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3699 3.0118 5.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1486 3.0143 6.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5279 3.2061 6.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1176 3.3991 5.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3381 3.3964 3.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1870 2.5836 0.8902 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2905 2.3326 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0007551 (Anantin)
RDKit 3D
246253 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0007551 (Anantin)
Mrv1652307012119523D
246253 0 0 0 0 999 V2000
-6.7451 -0.0728 3.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.8273 0.9281 6.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2842 -0.5277 6.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6364 0.4218 7.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6548 -3.1129 7.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1184 3.2555 6.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6863 3.8992 5.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3933 4.7530 4.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1528 3.7402 3.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9797 4.7050 2.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9430 6.7456 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0794 8.9494 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2193 9.0780 3.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2419 7.0698 4.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4438 7.0842 6.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4052 5.4242 -5.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7134 6.6475 -5.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1984 5.3276 -4.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5148 4.9486 -5.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 7.2566 -3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8871 7.6878 -4.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 6.4208 -3.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4033 6.9076 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0137 8.1238 -3.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3161 -0.3405 -4.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4211 -0.6494 -7.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7224 -3.2850 -7.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 -2.3879 -8.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7804 -1.2245 -10.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2256 -2.8740 -9.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9207 -3.3617 -6.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0784 -0.8008 -4.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0114 -2.2588 -4.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6419 -0.4332 -6.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9195 -1.3809 -5.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6568 -3.2160 -6.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0652 -3.4145 -4.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9889 -4.2069 -6.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6403 -5.7963 -5.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9560 -6.7920 -2.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9394 -6.5961 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9504 -5.1989 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9672 -3.9496 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8366 -2.0883 -3.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7302 1.1553 -2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0505 1.1367 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0058 0.7072 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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15153 1 0 0 0 0
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17155 1 0 0 0 0
20156 1 0 0 0 0
20157 1 0 0 0 0
21158 1 0 0 0 0
24159 1 0 0 0 0
24160 1 0 0 0 0
25161 1 6 0 0 0
28162 1 0 0 0 0
29163 1 1 0 0 0
32164 1 0 0 0 0
33165 1 1 0 0 0
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34167 1 0 0 0 0
36168 1 0 0 0 0
37169 1 0 0 0 0
38170 1 0 0 0 0
39171 1 0 0 0 0
40172 1 0 0 0 0
43173 1 0 0 0 0
44174 1 0 0 0 0
44175 1 0 0 0 0
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48177 1 1 0 0 0
49178 1 0 0 0 0
49179 1 0 0 0 0
51180 1 0 0 0 0
53181 1 0 0 0 0
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57183 1 0 0 0 0
58184 1 1 0 0 0
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59186 1 0 0 0 0
61187 1 0 0 0 0
62188 1 0 0 0 0
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65190 1 0 0 0 0
66191 1 0 0 0 0
69192 1 0 0 0 0
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72196 1 0 0 0 0
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81202 1 0 0 0 0
81203 1 0 0 0 0
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91209 1 0 0 0 0
92210 1 0 0 0 0
93211 1 0 0 0 0
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102223 1 0 0 0 0
103224 1 0 0 0 0
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109228 1 0 0 0 0
109229 1 0 0 0 0
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122238 1 0 0 0 0
124239 1 0 0 0 0
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126241 1 0 0 0 0
127242 1 0 0 0 0
129243 1 0 0 0 0
132244 1 0 0 0 0
132245 1 0 0 0 0
133246 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007551
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[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])(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(=O)N([H])[C@@]([H])(C(=O)O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C90H111N21O24/c1-5-48(3)77-88(132)98-45-75(120)101-62(34-54-39-93-58-25-17-16-24-57(54)58)80(124)96-43-73(118)103-64(36-69(91)114)84(128)106-65(37-70(115)94-41-71(116)100-60(86(130)110-77)31-51-20-12-8-13-21-51)87(131)111-78(49(4)6-2)89(133)107-59(30-50-18-10-7-11-19-50)79(123)95-42-72(117)102-63(35-55-40-92-47-99-55)83(127)105-61(32-53-26-28-56(113)29-27-53)82(126)109-68(46-112)81(125)97-44-74(119)104-66(38-76(121)122)85(129)108-67(90(134)135)33-52-22-14-9-15-23-52/h7-29,39-40,47-49,59-68,77-78,93,112-113H,5-6,30-38,41-46H2,1-4H3,(H2,91,114)(H,92,99)(H,94,115)(H,95,123)(H,96,124)(H,97,125)(H,98,132)(H,100,116)(H,101,120)(H,102,117)(H,103,118)(H,104,119)(H,105,127)(H,106,128)(H,107,133)(H,108,129)(H,109,126)(H,110,130)(H,111,131)(H,121,122)(H,134,135)/t48-,49+,59-,60-,61-,62+,63-,64+,65-,66+,67+,68-,77+,78-/m0/s1
> <INCHI_KEY>
PXMKNCAIFBQHPS-XPZIXDMWSA-N
> <FORMULA>
C90H111N21O24
> <MOLECULAR_WEIGHT>
1871.001
> <EXACT_MASS>
1869.811083538
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
246
> <JCHEM_AVERAGE_POLARIZABILITY>
188.00982262281812
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-3-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-{[(5S,20R,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}-3-{[(1R)-1-carboxy-2-phenylethyl]carbamoyl}propanoic acid
> <JCHEM_LOGP>
-6.718652152348855
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.150863311350579
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4667145850448513
> <JCHEM_PKA_STRONGEST_BASIC>
6.743366180741419
> <JCHEM_POLAR_SURFACE_AREA>
697.3199999999999
> <JCHEM_REFRACTIVITY>
473.97570000000024
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-{[(5S,20R,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}-3-{[(1R)-1-carboxy-2-phenylethyl]carbamoyl}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007551 (Anantin)
RDKit 3D
246253 0 0 0 0 0 0 0 0999 V2000
-6.7451 -0.0728 3.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1717 -1.0405 2.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6901 -0.9442 2.2214 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0819 -1.2736 3.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 0.4590 1.7294 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7848 0.4359 1.6577 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5431 0.9819 1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6518 0.2177 0.9538 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7021 2.0967 1.9727 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2459 3.3009 2.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9475 3.2040 3.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3699 3.0118 5.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1486 3.0143 6.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5279 3.2061 6.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1176 3.3991 5.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3381 3.3964 3.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1870 2.5836 0.8902 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2905 2.3326 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1302 3.3868 0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0013 1.3044 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4648 0.8160 -1.8407 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6081 0.3915 -3.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1612 -0.8278 -3.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3908 0.7200 -4.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8037 1.0144 -5.1467 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0766 2.1211 -4.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9253 1.9362 -3.2796 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2313 3.2321 -4.3226 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9472 4.4309 -3.5413 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4379 4.1728 -3.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1770 3.8562 -4.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2299 4.2096 -2.0916 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6322 3.7675 -1.9113 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4526 4.6965 -2.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9109 4.4433 -2.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5039 3.6920 -3.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8430 3.4924 -3.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5984 4.0340 -2.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0147 4.7777 -1.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6445 4.9909 -1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7478 2.3455 -2.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2316 1.9204 -3.3021 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3905 1.3100 -1.4940 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5520 -0.0377 -1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8666 -1.2535 -1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7434 -2.2672 -1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6484 -1.8728 -1.3961 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 -3.3701 -1.3858 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3902 -3.7495 -2.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6306 -5.1821 -2.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5845 -5.5957 -3.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5429 -6.9256 -3.7788 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6181 -7.3535 -2.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0820 -6.2923 -2.3340 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3812 -3.6520 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5931 -2.5685 0.5378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9498 -4.7752 0.3628 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7155 -4.6289 1.6394 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2628 -5.7694 2.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2159 -5.6911 2.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7472 -4.9730 3.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1160 -4.9349 3.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9850 -5.5746 3.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3686 -5.5444 3.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4718 -6.3037 2.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0864 -6.3462 1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1658 -4.9203 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4219 -5.9579 0.6870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0875 -3.9654 1.7704 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5065 -4.0940 1.5551 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6430 -3.9734 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9766 -4.0562 -0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1735 -2.9670 2.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6032 -1.8632 2.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5398 -3.0553 2.6234 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1048 -1.8161 3.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2513 -1.3437 4.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3260 -2.0351 4.7461 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6273 -0.0907 4.8659 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0007551 (Anantin)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 -6.745 -0.073 3.399 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.172 -1.040 2.358 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.690 -0.944 2.221 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.082 -1.274 3.545 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.198 0.459 1.729 0.00 0.00 C+0 HETATM 6 N UNK 0 -2.785 0.436 1.658 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.543 0.982 1.606 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.652 0.218 0.954 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.702 2.097 1.973 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.246 3.301 2.647 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.948 3.204 3.913 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.370 3.012 5.147 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.149 3.014 6.298 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.528 3.206 6.258 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.118 3.399 5.029 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.338 3.396 3.904 0.00 0.00 C+0 HETATM 17 N UNK 0 0.187 2.584 0.890 0.00 0.00 N+0 HETATM 18 C UNK 0 1.291 2.333 0.159 0.00 0.00 C+0 HETATM 19 O UNK 0 2.130 3.387 0.046 0.00 0.00 O+0 HETATM 20 C UNK 0 2.001 1.304 -0.624 0.00 0.00 C+0 HETATM 21 N UNK 0 1.465 0.816 -1.841 0.00 0.00 N+0 HETATM 22 C UNK 0 1.608 0.392 -3.106 0.00 0.00 C+0 HETATM 23 O UNK 0 2.161 -0.828 -3.196 0.00 0.00 O+0 HETATM 24 C UNK 0 1.391 0.720 -4.512 0.00 0.00 C+0 HETATM 25 C UNK 0 2.804 1.014 -5.147 0.00 0.00 C+0 HETATM 26 C UNK 0 3.077 2.121 -4.136 0.00 0.00 C+0 HETATM 27 O UNK 0 3.925 1.936 -3.280 0.00 0.00 O+0 HETATM 28 N UNK 0 2.231 3.232 -4.323 0.00 0.00 N+0 HETATM 29 C UNK 0 1.947 4.431 -3.541 0.00 0.00 C+0 HETATM 30 C UNK 0 0.438 4.173 -3.272 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.177 3.856 -4.333 0.00 0.00 O+0 HETATM 32 N UNK 0 -0.230 4.210 -2.092 0.00 0.00 N+0 HETATM 33 C UNK 0 -1.632 3.768 -1.911 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.453 4.697 -2.694 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.911 4.443 -2.630 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.504 3.692 -3.643 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.843 3.492 -3.606 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.598 4.034 -2.563 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.015 4.778 -1.555 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.644 4.991 -1.583 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.748 2.345 -2.252 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.232 1.920 -3.302 0.00 0.00 O+0 HETATM 43 N UNK 0 -2.390 1.310 -1.494 0.00 0.00 N+0 HETATM 44 C UNK 0 -2.552 -0.038 -1.596 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.867 -1.254 -1.550 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.743 -2.267 -1.717 0.00 0.00 O+0 HETATM 47 N UNK 0 -0.648 -1.873 -1.396 0.00 0.00 N+0 HETATM 48 C UNK 0 -0.404 -3.370 -1.386 0.00 0.00 C+0 HETATM 49 C UNK 0 0.390 -3.749 -2.576 0.00 0.00 C+0 HETATM 50 C UNK 0 0.631 -5.182 -2.796 0.00 0.00 C+0 HETATM 51 C UNK 0 1.585 -5.596 -3.737 0.00 0.00 C+0 HETATM 52 N UNK 0 1.543 -6.926 -3.779 0.00 0.00 N+0 HETATM 53 C UNK 0 0.618 -7.354 -2.915 0.00 0.00 C+0 HETATM 54 N UNK 0 0.082 -6.292 -2.334 0.00 0.00 N+0 HETATM 55 C UNK 0 0.381 -3.652 -0.183 0.00 0.00 C+0 HETATM 56 O UNK 0 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7.025 3.828 0.00 0.00 C+0 HETATM 96 C UNK 0 5.670 5.364 6.551 0.00 0.00 C+0 HETATM 97 O UNK 0 6.251 5.318 7.662 0.00 0.00 O+0 HETATM 98 O UNK 0 4.965 6.494 6.219 0.00 0.00 O+0 HETATM 99 C UNK 0 2.057 5.603 -4.420 0.00 0.00 C+0 HETATM 100 C UNK 0 3.497 5.610 -4.997 0.00 0.00 C+0 HETATM 101 C UNK 0 1.782 6.942 -3.824 0.00 0.00 C+0 HETATM 102 C UNK 0 0.397 7.083 -3.294 0.00 0.00 C+0 HETATM 103 N UNK 0 3.385 -0.233 -5.146 0.00 0.00 N+0 HETATM 104 C UNK 0 2.833 -1.414 -5.768 0.00 0.00 C+0 HETATM 105 O UNK 0 3.407 -2.502 -5.478 0.00 0.00 O+0 HETATM 106 C UNK 0 1.706 -1.566 -6.690 0.00 0.00 C+0 HETATM 107 C UNK 0 2.360 -2.309 -7.912 0.00 0.00 C+0 HETATM 108 C UNK 0 3.429 -1.485 -8.480 0.00 0.00 C+0 HETATM 109 N UNK 0 4.212 -1.893 -9.596 0.00 0.00 N+0 HETATM 110 O UNK 0 3.696 -0.370 -7.988 0.00 0.00 O+0 HETATM 111 N UNK 0 0.580 -2.352 -6.247 0.00 0.00 N+0 HETATM 112 C UNK 0 -0.790 -2.186 -6.051 0.00 0.00 C+0 HETATM 113 O UNK 0 -1.599 -2.736 -6.920 0.00 0.00 O+0 HETATM 114 C UNK 0 -1.616 -1.495 -5.030 0.00 0.00 C+0 HETATM 115 N UNK 0 -2.821 -0.869 -5.527 0.00 0.00 N+0 HETATM 116 C UNK 0 -4.110 -0.722 -5.023 0.00 0.00 C+0 HETATM 117 O UNK 0 -4.449 0.510 -4.854 0.00 0.00 O+0 HETATM 118 C UNK 0 -5.184 -1.636 -4.635 0.00 0.00 C+0 HETATM 119 C UNK 0 -4.935 -3.078 -5.019 0.00 0.00 C+0 HETATM 120 C UNK 0 -6.012 -4.020 -4.674 0.00 0.00 C+0 HETATM 121 C UNK 0 -6.948 -4.470 -5.613 0.00 0.00 C+0 HETATM 122 N UNK 0 -7.818 -5.298 -5.013 0.00 0.00 N+0 HETATM 123 C UNK 0 -7.518 -5.432 -3.717 0.00 0.00 C+0 HETATM 124 C UNK 0 -8.098 -6.155 -2.693 0.00 0.00 C+0 HETATM 125 C UNK 0 -7.525 -6.064 -1.445 0.00 0.00 C+0 HETATM 126 C UNK 0 -6.404 -5.281 -1.224 0.00 0.00 C+0 HETATM 127 C UNK 0 -5.849 -4.576 -2.256 0.00 0.00 C+0 HETATM 128 C UNK 0 -6.394 -4.637 -3.505 0.00 0.00 C+0 HETATM 129 N UNK 0 -5.910 -1.451 -3.414 0.00 0.00 N+0 HETATM 130 C UNK 0 -5.852 -0.805 -2.195 0.00 0.00 C+0 HETATM 131 O UNK 0 -5.764 -1.585 -1.157 0.00 0.00 O+0 HETATM 132 C UNK 0 -5.857 0.592 -1.710 0.00 0.00 C+0 HETATM 133 N UNK 0 -5.929 0.798 -0.284 0.00 0.00 N+0 HETATM 134 C UNK 0 -5.119 1.108 0.824 0.00 0.00 C+0 HETATM 135 O UNK 0 -5.228 2.395 1.155 0.00 0.00 O+0 HETATM 136 H UNK 0 -7.843 -0.125 3.263 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.547 -0.434 4.438 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.422 0.966 3.240 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.769 -0.960 1.456 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.382 -2.056 2.816 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.421 -1.668 1.417 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.801 -1.863 4.136 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.143 -1.859 3.463 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.913 -0.348 4.116 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.354 0.988 2.754 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.609 -0.690 1.651 0.00 0.00 H+0 HETATM 147 H UNK 0 0.012 1.710 2.789 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.325 3.935 2.888 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.818 3.985 1.989 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.301 2.847 5.269 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.727 2.871 7.287 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.143 3.219 7.136 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.192 3.559 4.966 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.840 3.576 2.970 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.284 3.546 0.647 0.00 0.00 H+0 HETATM 156 H UNK 0 2.122 0.432 0.150 0.00 0.00 H+0 HETATM 157 H UNK 0 3.096 1.500 -0.758 0.00 0.00 H+0 HETATM 158 H UNK 0 0.390 0.730 -1.536 0.00 0.00 H+0 HETATM 159 H UNK 0 0.978 -0.052 -5.112 0.00 0.00 H+0 HETATM 160 H UNK 0 0.828 1.590 -4.810 0.00 0.00 H+0 HETATM 161 H UNK 0 2.654 1.443 -6.165 0.00 0.00 H+0 HETATM 162 H UNK 0 1.680 3.254 -5.249 0.00 0.00 H+0 HETATM 163 H UNK 0 2.475 4.565 -2.626 0.00 0.00 H+0 HETATM 164 H UNK 0 0.241 4.593 -1.264 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.927 3.862 -0.857 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.304 5.727 -2.229 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.126 4.739 -3.765 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.828 3.292 -4.415 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.307 2.915 -4.410 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.641 3.851 -2.562 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.581 5.210 -0.745 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.175 5.574 -0.783 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.829 1.825 -0.676 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.150 -0.094 -2.582 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.416 -0.236 -0.866 0.00 0.00 H+0 HETATM 176 H UNK 0 0.233 -1.432 -1.266 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.390 -3.807 -1.425 0.00 0.00 H+0 HETATM 178 H UNK 0 1.398 -3.272 -2.459 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.051 -3.355 -3.506 0.00 0.00 H+0 HETATM 180 H UNK 0 2.251 -4.987 -4.345 0.00 0.00 H+0 HETATM 181 H UNK 0 0.345 -8.400 -2.702 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.692 -6.238 -1.598 0.00 0.00 H+0 HETATM 183 H UNK 0 0.926 -5.719 0.024 0.00 0.00 H+0 HETATM 184 H UNK 0 1.592 -3.655 2.068 0.00 0.00 H+0 HETATM 185 H UNK 0 1.460 -6.755 2.085 0.00 0.00 H+0 HETATM 186 H UNK 0 1.793 -5.771 3.499 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.085 -4.444 4.492 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.539 -4.379 4.827 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.977 -6.044 2.704 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.142 -6.822 1.441 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.761 -6.943 1.083 0.00 0.00 H+0 HETATM 192 H UNK 0 3.734 -3.114 2.297 0.00 0.00 H+0 HETATM 193 H UNK 0 5.836 -5.103 1.760 0.00 0.00 H+0 HETATM 194 H UNK 0 5.163 -3.043 -0.329 0.00 0.00 H+0 HETATM 195 H UNK 0 5.052 -4.820 -0.403 0.00 0.00 H+0 HETATM 196 H UNK 0 7.354 -3.129 -0.371 0.00 0.00 H+0 HETATM 197 H UNK 0 8.122 -3.888 2.603 0.00 0.00 H+0 HETATM 198 H UNK 0 8.144 -1.005 2.470 0.00 0.00 H+0 HETATM 199 H UNK 0 9.101 -2.024 3.609 0.00 0.00 H+0 HETATM 200 H UNK 0 8.475 0.423 4.417 0.00 0.00 H+0 HETATM 201 H UNK 0 7.827 0.928 6.705 0.00 0.00 H+0 HETATM 202 H UNK 0 5.284 -0.528 6.055 0.00 0.00 H+0 HETATM 203 H UNK 0 5.636 0.422 7.552 0.00 0.00 H+0 HETATM 204 H UNK 0 5.655 -3.113 7.657 0.00 0.00 H+0 HETATM 205 H UNK 0 7.118 3.256 6.929 0.00 0.00 H+0 HETATM 206 H UNK 0 4.686 3.899 5.337 0.00 0.00 H+0 HETATM 207 H UNK 0 7.393 4.753 4.335 0.00 0.00 H+0 HETATM 208 H UNK 0 6.153 3.740 3.570 0.00 0.00 H+0 HETATM 209 H UNK 0 3.980 4.705 2.908 0.00 0.00 H+0 HETATM 210 H UNK 0 2.943 6.746 1.957 0.00 0.00 H+0 HETATM 211 H UNK 0 4.079 8.949 2.205 0.00 0.00 H+0 HETATM 212 H UNK 0 6.219 9.078 3.399 0.00 0.00 H+0 HETATM 213 H UNK 0 7.242 7.070 4.384 0.00 0.00 H+0 HETATM 214 H UNK 0 4.444 7.084 6.851 0.00 0.00 H+0 HETATM 215 H UNK 0 1.405 5.424 -5.323 0.00 0.00 H+0 HETATM 216 H UNK 0 3.713 6.648 -5.295 0.00 0.00 H+0 HETATM 217 H UNK 0 4.198 5.328 -4.181 0.00 0.00 H+0 HETATM 218 H UNK 0 3.515 4.949 -5.863 0.00 0.00 H+0 HETATM 219 H UNK 0 2.559 7.257 -3.087 0.00 0.00 H+0 HETATM 220 H UNK 0 1.887 7.688 -4.683 0.00 0.00 H+0 HETATM 221 H UNK 0 -0.354 6.421 -3.736 0.00 0.00 H+0 HETATM 222 H UNK 0 0.403 6.908 -2.198 0.00 0.00 H+0 HETATM 223 H UNK 0 0.014 8.124 -3.521 0.00 0.00 H+0 HETATM 224 H UNK 0 4.316 -0.341 -4.650 0.00 0.00 H+0 HETATM 225 H UNK 0 1.421 -0.649 -7.258 0.00 0.00 H+0 HETATM 226 H UNK 0 2.722 -3.285 -7.589 0.00 0.00 H+0 HETATM 227 H UNK 0 1.549 -2.388 -8.665 0.00 0.00 H+0 HETATM 228 H UNK 0 4.780 -1.224 -10.175 0.00 0.00 H+0 HETATM 229 H UNK 0 4.226 -2.874 -9.843 0.00 0.00 H+0 HETATM 230 H UNK 0 0.921 -3.362 -6.024 0.00 0.00 H+0 HETATM 231 H UNK 0 -1.078 -0.801 -4.382 0.00 0.00 H+0 HETATM 232 H UNK 0 -2.011 -2.259 -4.266 0.00 0.00 H+0 HETATM 233 H UNK 0 -2.642 -0.433 -6.485 0.00 0.00 H+0 HETATM 234 H UNK 0 -5.920 -1.381 -5.519 0.00 0.00 H+0 HETATM 235 H UNK 0 -4.657 -3.216 -6.051 0.00 0.00 H+0 HETATM 236 H UNK 0 -4.065 -3.414 -4.363 0.00 0.00 H+0 HETATM 237 H UNK 0 -6.989 -4.207 -6.663 0.00 0.00 H+0 HETATM 238 H UNK 0 -8.640 -5.796 -5.462 0.00 0.00 H+0 HETATM 239 H UNK 0 -8.956 -6.792 -2.810 0.00 0.00 H+0 HETATM 240 H UNK 0 -7.939 -6.596 -0.585 0.00 0.00 H+0 HETATM 241 H UNK 0 -5.950 -5.199 -0.246 0.00 0.00 H+0 HETATM 242 H UNK 0 -4.967 -3.950 -2.134 0.00 0.00 H+0 HETATM 243 H UNK 0 -6.837 -2.088 -3.542 0.00 0.00 H+0 HETATM 244 H UNK 0 -6.730 1.155 -2.220 0.00 0.00 H+0 HETATM 245 H UNK 0 -5.051 1.137 -2.237 0.00 0.00 H+0 HETATM 246 H UNK 0 -7.006 0.707 -0.064 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 6 134 145 CONECT 6 5 7 146 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 147 CONECT 10 9 11 148 149 CONECT 11 10 12 16 CONECT 12 11 13 150 CONECT 13 12 14 151 CONECT 14 13 15 152 CONECT 15 14 16 153 CONECT 16 15 11 154 CONECT 17 9 18 155 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 156 157 CONECT 21 20 22 158 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 159 160 CONECT 25 24 26 103 161 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 162 CONECT 29 28 30 99 163 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 164 CONECT 33 32 34 41 165 CONECT 34 33 35 166 167 CONECT 35 34 36 40 CONECT 36 35 37 168 CONECT 37 36 38 169 CONECT 38 37 39 170 CONECT 39 38 40 171 CONECT 40 39 35 172 CONECT 41 33 42 43 CONECT 42 41 CONECT 43 41 44 173 CONECT 44 43 45 174 175 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 176 CONECT 48 47 49 55 177 CONECT 49 48 50 178 179 CONECT 50 49 51 54 CONECT 51 50 52 180 CONECT 52 51 53 CONECT 53 52 54 181 CONECT 54 53 50 182 CONECT 55 48 56 57 CONECT 56 55 CONECT 57 55 58 183 CONECT 58 57 59 67 184 CONECT 59 58 60 185 186 CONECT 60 59 61 66 CONECT 61 60 62 187 CONECT 62 61 63 188 CONECT 63 62 64 65 CONECT 64 63 189 CONECT 65 63 66 190 CONECT 66 65 60 191 CONECT 67 58 68 69 CONECT 68 67 CONECT 69 67 70 192 CONECT 70 69 71 73 193 CONECT 71 70 72 194 195 CONECT 72 71 196 CONECT 73 70 74 75 CONECT 74 73 CONECT 75 73 76 197 CONECT 76 75 77 198 199 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 200 CONECT 80 79 81 85 201 CONECT 81 80 82 202 203 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 204 CONECT 85 80 86 87 CONECT 86 85 CONECT 87 85 88 205 CONECT 88 87 89 96 206 CONECT 89 88 90 207 208 CONECT 90 89 91 95 CONECT 91 90 92 209 CONECT 92 91 93 210 CONECT 93 92 94 211 CONECT 94 93 95 212 CONECT 95 94 90 213 CONECT 96 88 97 98 CONECT 97 96 CONECT 98 96 214 CONECT 99 29 100 101 215 CONECT 100 99 216 217 218 CONECT 101 99 102 219 220 CONECT 102 101 221 222 223 CONECT 103 25 104 224 CONECT 104 103 105 106 CONECT 105 104 CONECT 106 104 107 111 225 CONECT 107 106 108 226 227 CONECT 108 107 109 110 CONECT 109 108 228 229 CONECT 110 108 CONECT 111 106 112 230 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 115 231 232 CONECT 115 114 116 233 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 119 129 234 CONECT 119 118 120 235 236 CONECT 120 119 121 128 CONECT 121 120 122 237 CONECT 122 121 123 238 CONECT 123 122 124 128 CONECT 124 123 125 239 CONECT 125 124 126 240 CONECT 126 125 127 241 CONECT 127 126 128 242 CONECT 128 127 120 123 CONECT 129 118 130 243 CONECT 130 129 131 132 CONECT 131 130 CONECT 132 130 133 244 245 CONECT 133 132 134 246 CONECT 134 133 135 5 CONECT 135 134 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 12 CONECT 151 13 CONECT 152 14 CONECT 153 15 CONECT 154 16 CONECT 155 17 CONECT 156 20 CONECT 157 20 CONECT 158 21 CONECT 159 24 CONECT 160 24 CONECT 161 25 CONECT 162 28 CONECT 163 29 CONECT 164 32 CONECT 165 33 CONECT 166 34 CONECT 167 34 CONECT 168 36 CONECT 169 37 CONECT 170 38 CONECT 171 39 CONECT 172 40 CONECT 173 43 CONECT 174 44 CONECT 175 44 CONECT 176 47 CONECT 177 48 CONECT 178 49 CONECT 179 49 CONECT 180 51 CONECT 181 53 CONECT 182 54 CONECT 183 57 CONECT 184 58 CONECT 185 59 CONECT 186 59 CONECT 187 61 CONECT 188 62 CONECT 189 64 CONECT 190 65 CONECT 191 66 CONECT 192 69 CONECT 193 70 CONECT 194 71 CONECT 195 71 CONECT 196 72 CONECT 197 75 CONECT 198 76 CONECT 199 76 CONECT 200 79 CONECT 201 80 CONECT 202 81 CONECT 203 81 CONECT 204 84 CONECT 205 87 CONECT 206 88 CONECT 207 89 CONECT 208 89 CONECT 209 91 CONECT 210 92 CONECT 211 93 CONECT 212 94 CONECT 213 95 CONECT 214 98 CONECT 215 99 CONECT 216 100 CONECT 217 100 CONECT 218 100 CONECT 219 101 CONECT 220 101 CONECT 221 102 CONECT 222 102 CONECT 223 102 CONECT 224 103 CONECT 225 106 CONECT 226 107 CONECT 227 107 CONECT 228 109 CONECT 229 109 CONECT 230 111 CONECT 231 114 CONECT 232 114 CONECT 233 115 CONECT 234 118 CONECT 235 119 CONECT 236 119 CONECT 237 121 CONECT 238 122 CONECT 239 124 CONECT 240 125 CONECT 241 126 CONECT 242 127 CONECT 243 129 CONECT 244 132 CONECT 245 132 CONECT 246 133 MASTER 0 0 0 0 0 0 0 0 246 0 506 0 END SMILES for NP0007551 (Anantin)[H]OC(=O)C([H])([H])[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])(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(=O)N([H])[C@@]([H])(C(=O)O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0007551 (Anantin)InChI=1S/C90H111N21O24/c1-5-48(3)77-88(132)98-45-75(120)101-62(34-54-39-93-58-25-17-16-24-57(54)58)80(124)96-43-73(118)103-64(36-69(91)114)84(128)106-65(37-70(115)94-41-71(116)100-60(86(130)110-77)31-51-20-12-8-13-21-51)87(131)111-78(49(4)6-2)89(133)107-59(30-50-18-10-7-11-19-50)79(123)95-42-72(117)102-63(35-55-40-92-47-99-55)83(127)105-61(32-53-26-28-56(113)29-27-53)82(126)109-68(46-112)81(125)97-44-74(119)104-66(38-76(121)122)85(129)108-67(90(134)135)33-52-22-14-9-15-23-52/h7-29,39-40,47-49,59-68,77-78,93,112-113H,5-6,30-38,41-46H2,1-4H3,(H2,91,114)(H,92,99)(H,94,115)(H,95,123)(H,96,124)(H,97,125)(H,98,132)(H,100,116)(H,101,120)(H,102,117)(H,103,118)(H,104,119)(H,105,127)(H,106,128)(H,107,133)(H,108,129)(H,109,126)(H,110,130)(H,111,131)(H,121,122)(H,134,135)/t48-,49+,59-,60-,61-,62+,63-,64+,65-,66+,67+,68-,77+,78-/m0/s1 3D Structure for NP0007551 (Anantin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C90H111N21O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1871.0010 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1869.81108 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R)-3-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-{[(5S,20R,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}-3-{[(1R)-1-carboxy-2-phenylethyl]carbamoyl}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R)-3-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-{[(5S,20R,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}-3-{[(1R)-1-carboxy-2-phenylethyl]carbamoyl}propanoic 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)N[C@H](CC(O)=O)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C90H111N21O24/c1-5-48(3)77-88(132)98-45-75(120)101-62(34-54-39-93-58-25-17-16-24-57(54)58)80(124)96-43-73(118)103-64(36-69(91)114)84(128)106-65(37-70(115)94-41-71(116)100-60(86(130)110-77)31-51-20-12-8-13-21-51)87(131)111-78(49(4)6-2)89(133)107-59(30-50-18-10-7-11-19-50)79(123)95-42-72(117)102-63(35-55-40-92-47-99-55)83(127)105-61(32-53-26-28-56(113)29-27-53)82(126)109-68(46-112)81(125)97-44-74(119)104-66(38-76(121)122)85(129)108-67(90(134)135)33-52-22-14-9-15-23-52/h7-29,39-40,47-49,59-68,77-78,93,112-113H,5-6,30-38,41-46H2,1-4H3,(H2,91,114)(H,92,99)(H,94,115)(H,95,123)(H,96,124)(H,97,125)(H,98,132)(H,100,116)(H,101,120)(H,102,117)(H,103,118)(H,104,119)(H,105,127)(H,106,128)(H,107,133)(H,108,129)(H,109,126)(H,110,130)(H,111,131)(H,121,122)(H,134,135)/t48-,49+,59-,60-,61-,62+,63-,64+,65-,66+,67+,68-,77+,78-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PXMKNCAIFBQHPS-XPZIXDMWSA-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 | NPA020678 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442926 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588920 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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