Showing NP-Card for Curvopeptin-5 (NP0011023)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:50:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011023 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Curvopeptin-5 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-[2-(24-{3-[(6-Amino-2-{[2-({[24-({2-[(2-{[2-({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-3-carboxy-1-hydroxypropylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-5,8,11,14,17,20,23-heptahydroxy-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-3-yl](hydroxy)methylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxyhexylidene)amino]-2-oxo-4-phenylbutanamido}-18-benzyl-8,11,14,17,20,23-hexahydroxy-12-(1-hydroxyethyl)-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosa-7,10,13,16,19,22-hexaen-3-yl)-2-oxoethyl]-4-methylpentanoic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Curvopeptin-5 is found in Thermomonospora curvata. It was first documented in 2012 (PMID: 22907786). Based on a literature review very few articles have been published on 2-[2-(24-{3-[(6-amino-2-{[2-({[24-({2-[(2-{[2-({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-3-carboxy-1-hydroxypropylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-5,8,11,14,17,20,23-heptahydroxy-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-3-yl](hydroxy)methylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxyhexylidene)amino]-2-oxo-4-phenylbutanamido}-18-benzyl-8,11,14,17,20,23-hexahydroxy-12-(1-hydroxyethyl)-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosa-7,10,13,16,19,22-hexaen-3-yl)-2-oxoethyl]-4-methylpentanoic acid (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011023 (Curvopeptin-5)
Mrv1652307012121353D
344347 0 0 0 0 999 V2000
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M END
3D MOL for NP0011023 (Curvopeptin-5)
RDKit 3D
344347 0 0 0 0 0 0 0 0999 V2000
-2.8722 2.3282 1.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
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168342 1 0
168343 1 0
169344 1 0
M END
3D SDF for NP0011023 (Curvopeptin-5)
Mrv1652307012121353D
344347 0 0 0 0 999 V2000
-2.8722 2.3282 1.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0441 3.1342 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4041 3.3469 0.4005 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 3.5204 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6504 4.5933 -1.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7361 2.7040 -2.0934 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9889 2.3202 -2.7059 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2923 2.4335 -2.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6077 2.9128 -1.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3910 1.9264 -3.1519 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8831 3.1987 -3.8728 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9874 2.9253 -4.8361 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3511 4.2651 -5.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6511 1.9727 -5.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3682 1.1808 -2.5191 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3668 0.4255 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3396 -0.1836 -2.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3264 0.2238 -0.4243 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4544 0.9519 0.1433 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5481 0.8247 1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6207 0.1196 2.1707 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5018 1.3746 2.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5079 -1.2320 -0.2300 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.9958 -2.1332 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0471 -3.5784 -1.1320 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.4535 0.2747 -3.8255 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3782 -1.0511 -4.0519 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4025 -3.9981 -4.8545 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3548 -5.0341 -5.3980 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.8548 -4.9596 -5.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2861 -5.2618 -6.7286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6429 -4.5387 -4.5672 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0518 -4.4096 -4.4666 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5469 -3.2780 -5.4329 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3120 -3.3787 -6.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0891 -4.0990 -7.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8627 -4.0975 -9.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8264 -3.3614 -9.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0414 -2.6375 -8.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2683 -2.6383 -7.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3955 -3.7988 -3.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6653 -2.5704 -3.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4159 -4.5087 -1.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0207 -5.6981 -1.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8794 -3.8034 -0.7144 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8096 -4.3443 0.5851 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0008 -4.6920 1.3539 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4852 -5.0860 3.0881 S 0 0 0 0 0 0 0 0 0 0 0 0
6.7700 -3.7296 4.2077 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.9448 -4.3195 6.3401 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1855 -6.0801 5.5421 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.9055 -8.9785 6.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7311 -9.2515 8.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -6.3825 5.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0067 -1.5665 6.5505 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8584 -0.5433 6.4664 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1578 0.5316 5.4960 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3560 1.3922 5.7164 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3494 2.3621 4.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1428 2.3216 6.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5837 0.0326 7.7512 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3871 0.3461 8.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4961 0.3151 9.6893 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0402 0.7015 7.8799 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9879 2.2010 7.9515 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2151 2.9363 7.5430 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6542 2.8359 6.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0714 4.4328 7.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 0.1264 6.6512 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4123 -0.7009 6.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3609 -0.1719 5.5027 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7108 -2.0940 6.5080 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3938 -3.0123 6.9906 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.2701 -2.7078 1.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9527 -0.9455 2.5650 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3556 -0.4530 2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6302 0.5198 3.2927 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5144 -0.9443 1.6993 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5405 0.1374 1.7403 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7742 -0.0073 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8889 -0.5837 1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1178 -0.6774 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2055 -0.1721 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0992 0.4124 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 0.4947 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 -2.2359 2.1666 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1228 -3.4344 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 -4.4431 1.8419 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9900 -3.6970 0.2826 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.4371 -5.0708 0.2362 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7640 -5.4493 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0823 4.8334 -4.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2686 5.5450 -5.1033 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.2833 -3.5270 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5311 -3.3717 6.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0856 2.2694 7.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5232 0.2343 8.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 0.4007 8.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2804 2.5460 9.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.1547 -0.2445 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0363 0.9477 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9455 -4.3162 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5624 4.7822 -3.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2744 3.0577 -5.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8561 3.0356 -3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0965 4.6310 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5808 3.6943 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2642 5.8485 -4.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3045 5.3009 -6.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7273 7.5737 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7431 9.6775 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6724 9.3844 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9453 6.7839 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4408 6.4786 2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0354 7.5088 2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1738 9.2934 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4703 8.7809 3.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8067 10.2427 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 3 0 0 0
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159336 1 0 0 0 0
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167340 1 1 0 0 0
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168343 1 0 0 0 0
169344 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011023
> <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])([H])N([H])C(=O)C([H])([H])N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)C(=O)N([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])N([H])[C@@]([H])(C(=O)C([H])([H])[C@@]([H])(C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])SC2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])SC1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C113H173N25O31S2/c1-55(2)35-70(113(168)169)44-86(140)82-51-170-53-84(109(164)123-65(18)97(152)129-79(43-69-31-25-22-26-32-69)100(155)121-66(19)98(153)138-92(67(20)139)111(166)134-74(37-57(5)6)101(156)124-71(48-116-82)36-56(3)4)137-112(167)93(148)73(42-68-29-23-21-24-30-68)127-99(154)72(33-27-28-34-114)126-107(162)81(46-91(146)147)133-110(165)85-54-171-52-83(135-104(159)78(41-61(13)14)132-106(161)80(45-90(144)145)125-89(143)50-118-88(142)49-117-87(141)47-115)108(163)122-63(16)95(150)119-62(15)94(149)120-64(17)96(151)128-75(38-58(7)8)102(157)130-76(39-59(9)10)103(158)131-77(40-60(11)12)105(160)136-85/h21-26,29-32,55-62,65,67,70-85,92,116,139H,16-17,19,27-28,33-54,114-115H2,1-15,18,20H3,(H,117,141)(H,118,142)(H,119,150)(H,120,149)(H,121,155)(H,122,163)(H,123,164)(H,124,156)(H,125,143)(H,126,162)(H,127,154)(H,128,151)(H,129,152)(H,130,157)(H,131,158)(H,132,161)(H,133,165)(H,134,166)(H,135,159)(H,136,160)(H,137,167)(H,138,153)(H,144,145)(H,146,147)(H,168,169)/t62-,65+,67-,70+,71+,72+,73+,74-,75-,76+,77-,78+,79-,80-,81+,82-,83-,84-,85+,92+/m1/s1
> <INCHI_KEY>
SEXSCYXNSYPMAA-UHFFFAOYSA-N
> <FORMULA>
C113H173N25O31S2
> <MOLECULAR_WEIGHT>
2441.89
> <EXACT_MASS>
2440.217076239
> <JCHEM_ACCEPTOR_COUNT>
34
> <JCHEM_ATOM_COUNT>
344
> <JCHEM_AVERAGE_POLARIZABILITY>
254.4069425885155
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
29
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{2-[(3S,6S,9R,12S,18R,21S,24S)-24-[(3S)-3-[(2S)-6-amino-2-[(2S)-2-{[(3R,6R,9S,12R,18R,24S)-24-[(2S)-2-[(2R)-2-{2-[2-(2-aminoacetamido)acetamido]acetamido}-3-carboxypropanamido]-4-methylpentanamido]-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]formamido}-3-carboxypropanamido]hexanamido]-2-oxo-4-phenylbutanamido]-18-benzyl-12-[(1R)-1-hydroxyethyl]-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]-2-oxoethyl}-4-methylpentanoic acid
> <JCHEM_LOGP>
-10.865929126022644
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.7801092148694444
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2637454771302057
> <JCHEM_PKA_STRONGEST_BASIC>
9.994672895592752
> <JCHEM_POLAR_SURFACE_AREA>
870.5400000000002
> <JCHEM_REFRACTIVITY>
622.4250000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{2-[(3S,6S,9R,12S,18R,21S,24S)-24-[(3S)-3-[(2S)-6-amino-2-[(2S)-2-{[(3R,6R,9S,12R,18R,24S)-24-[(2S)-2-[(2R)-2-{2-[2-(2-aminoacetamido)acetamido]acetamido}-3-carboxypropanamido]-4-methylpentanamido]-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]formamido}-3-carboxypropanamido]hexanamido]-2-oxo-4-phenylbutanamido]-18-benzyl-12-[(1R)-1-hydroxyethyl]-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]-2-oxoethyl}-4-methylpentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011023 (Curvopeptin-5)
RDKit 3D
344347 0 0 0 0 0 0 0 0999 V2000
-2.8722 2.3282 1.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0441 3.1342 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4041 3.3469 0.4005 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 3.5204 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6504 4.5933 -1.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7361 2.7040 -2.0934 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9889 2.3202 -2.7059 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2923 2.4335 -2.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6077 2.9128 -1.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3910 1.9264 -3.1519 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8831 3.1987 -3.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9874 2.9253 -4.8361 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3511 4.2651 -5.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6511 1.9727 -5.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3682 1.1808 -2.5191 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3668 0.4255 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3396 -0.1836 -2.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3264 0.2238 -0.4243 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4544 0.9519 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5481 0.8247 1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6207 0.1196 2.1707 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5018 1.3746 2.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5079 -1.2320 -0.2300 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.9958 -2.1332 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0471 -3.5784 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9122 -3.8169 -4.8187 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3548 -5.0341 -5.3980 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6284 -5.1522 -6.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0870 -6.3567 -8.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8548 -4.9596 -5.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2861 -5.2618 -6.7286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6429 -4.5387 -4.5672 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0518 -4.4096 -4.4666 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5469 -3.2780 -5.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3120 -3.3787 -6.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0891 -4.0990 -7.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8627 -4.0975 -9.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8264 -3.3614 -9.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0414 -2.6375 -8.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2683 -2.6383 -7.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3955 -3.7988 -3.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6653 -2.5704 -3.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4159 -4.5087 -1.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0207 -5.6981 -1.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8794 -3.8034 -0.7144 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8096 -4.3443 0.5851 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0008 -4.6920 1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4852 -5.0860 3.0881 S 0 0 0 0 0 0 0 0 0 0 0 0
6.7700 -3.7296 4.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8456 -3.5237 5.3389 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9711 -4.6365 5.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9448 -4.3195 6.3401 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.1594 -6.8672 6.3880 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2893 -8.3336 6.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3705 -9.1689 6.9612 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9055 -8.9785 6.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7311 -9.2515 8.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -6.3825 5.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0379 -6.0085 6.8674 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5450 -6.3567 4.6031 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1155 -2.2609 5.3132 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0067 -1.5665 6.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8584 -0.5433 6.4664 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1578 0.5316 5.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3560 1.3922 5.7164 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3494 2.3621 4.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1428 2.3216 6.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5837 0.0326 7.7512 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3871 0.3461 8.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4961 0.3151 9.6893 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0402 0.7015 7.8799 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9879 2.2010 7.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2151 2.9363 7.5430 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6542 2.8359 6.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0714 4.4328 7.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 0.1264 6.6512 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4123 -0.7009 6.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3609 -0.1719 5.5027 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7108 -2.0940 6.5080 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3938 -3.0123 6.9906 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0268 -2.6509 8.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3646 -4.2057 7.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3556 -0.4530 2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6302 0.5198 3.2927 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5144 -0.9443 1.6993 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5405 0.1374 1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7742 -0.0073 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8889 -0.5837 1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1178 -0.6774 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2055 -0.1721 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0992 0.4124 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 0.4947 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 -2.2359 2.1666 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1228 -3.4344 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 -4.4431 1.8419 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9900 -3.6970 0.2826 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2878 -3.3790 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4371 -5.0708 0.2362 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7640 -5.4493 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1837 -6.6111 0.6830 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3495 3.7546 -5.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8166 4.3667 -4.3378 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9816 3.4543 -4.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2069 3.9877 -3.5182 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0451 4.5088 -2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0823 4.8334 -4.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2686 5.5450 -5.1033 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6126 6.8078 -4.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 7.4549 -5.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1748 7.6160 -3.5235 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4499 8.8090 -4.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7101 8.6240 -4.9464 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8595 7.8362 -4.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4741 8.2161 -6.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4270 8.1134 -2.8730 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5531 8.8637 -1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2198 9.9752 -1.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0202 8.6116 -0.3356 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3154 8.6879 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1659 8.4859 1.9423 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6053 7.1716 2.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5922 8.5511 2.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0486 9.6103 -0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3340 9.9864 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7272 11.1516 1.5777 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7633 9.3120 1.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7758 9.4780 3.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8237 8.5387 1.2591 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7634 7.3926 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2945 7.4921 -0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1445 6.0855 0.8020 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2916 5.7258 2.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5279 5.0313 -0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8599 3.6866 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9794 2.7609 -0.1085 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7241 1.8918 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8693 2.1245 2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1088 3.3796 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2562 3.4128 -2.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8935 1.8652 -3.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9193 1.3340 -3.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.8859 2.6183 -4.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.3284 4.2648 -5.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5196 1.2642 -6.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9260 0.9225 -3.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3149 0.4829 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011023 (Curvopeptin-5)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 -2.872 2.328 1.913 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.044 3.134 0.827 0.00 0.00 C+0 HETATM 3 N UNK 0 -4.404 3.347 0.401 0.00 0.00 N+0 HETATM 4 C UNK 0 -4.908 3.520 -0.877 0.00 0.00 C+0 HETATM 5 O UNK 0 -5.650 4.593 -1.013 0.00 0.00 O+0 HETATM 6 C UNK 0 -4.736 2.704 -2.093 0.00 0.00 C+0 HETATM 7 N UNK 0 -5.989 2.320 -2.706 0.00 0.00 N+0 HETATM 8 C UNK 0 -7.292 2.434 -2.251 0.00 0.00 C+0 HETATM 9 O UNK 0 -7.608 2.913 -1.157 0.00 0.00 O+0 HETATM 10 C UNK 0 -8.391 1.926 -3.152 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.883 3.199 -3.873 0.00 0.00 C+0 HETATM 12 C UNK 0 -9.987 2.925 -4.836 0.00 0.00 C+0 HETATM 13 C UNK 0 -10.351 4.265 -5.481 0.00 0.00 C+0 HETATM 14 C UNK 0 -9.651 1.973 -5.956 0.00 0.00 C+0 HETATM 15 N UNK 0 -9.368 1.181 -2.519 0.00 0.00 N+0 HETATM 16 C UNK 0 -10.367 0.426 -1.969 0.00 0.00 C+0 HETATM 17 O UNK 0 -11.340 -0.184 -2.486 0.00 0.00 O+0 HETATM 18 C UNK 0 -10.326 0.224 -0.424 0.00 0.00 C+0 HETATM 19 C UNK 0 -11.454 0.952 0.143 0.00 0.00 C+0 HETATM 20 C UNK 0 -11.548 0.825 1.634 0.00 0.00 C+0 HETATM 21 O UNK 0 -10.621 0.120 2.171 0.00 0.00 O+0 HETATM 22 O UNK 0 -12.502 1.375 2.420 0.00 0.00 O+0 HETATM 23 N UNK 0 -10.508 -1.232 -0.230 0.00 0.00 N+0 HETATM 24 C UNK 0 -9.996 -2.133 -1.165 0.00 0.00 C+0 HETATM 25 O UNK 0 -9.410 -1.594 -2.188 0.00 0.00 O+0 HETATM 26 C UNK 0 -10.047 -3.578 -1.132 0.00 0.00 C+0 HETATM 27 N UNK 0 -9.598 -4.063 -2.449 0.00 0.00 N+0 HETATM 28 C UNK 0 -8.331 -3.727 -2.941 0.00 0.00 C+0 HETATM 29 O UNK 0 -7.447 -3.078 -2.384 0.00 0.00 O+0 HETATM 30 C UNK 0 -8.035 -4.207 -4.330 0.00 0.00 C+0 HETATM 31 N UNK 0 -6.770 -3.747 -4.837 0.00 0.00 N+0 HETATM 32 C UNK 0 -6.394 -4.111 -6.181 0.00 0.00 C+0 HETATM 33 O UNK 0 -7.171 -4.833 -6.853 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.128 -3.657 -6.767 0.00 0.00 C+0 HETATM 35 N UNK 0 -4.320 -2.831 -5.964 0.00 0.00 N+0 HETATM 36 C UNK 0 -3.847 1.511 -1.953 0.00 0.00 C+0 HETATM 37 S UNK 0 -3.937 0.519 -3.498 0.00 0.00 S+0 HETATM 38 C UNK 0 -2.908 1.308 -4.786 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.517 1.553 -4.279 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.816 0.306 -4.060 0.00 0.00 C+0 HETATM 41 O UNK 0 0.454 0.275 -3.825 0.00 0.00 O+0 HETATM 42 N UNK 0 -1.378 -1.051 -4.052 0.00 0.00 N+0 HETATM 43 C UNK 0 -0.533 -2.113 -3.754 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.947 -2.622 -2.303 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.324 -3.089 -2.277 0.00 0.00 C+0 HETATM 46 O UNK 0 -3.124 -2.947 -3.205 0.00 0.00 O+0 HETATM 47 O UNK 0 -2.804 -3.754 -1.144 0.00 0.00 O+0 HETATM 48 C UNK 0 -0.391 -3.364 -4.516 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.403 -3.998 -4.854 0.00 0.00 O+0 HETATM 50 N UNK 0 0.912 -3.817 -4.819 0.00 0.00 N+0 HETATM 51 C UNK 0 1.355 -5.034 -5.398 0.00 0.00 C+0 HETATM 52 C UNK 0 0.628 -5.152 -6.748 0.00 0.00 C+0 HETATM 53 C UNK 0 0.945 -6.374 -7.526 0.00 0.00 C+0 HETATM 54 C UNK 0 0.087 -6.357 -8.800 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.375 -6.418 -8.521 0.00 0.00 C+0 HETATM 56 N UNK 0 -1.746 -7.623 -7.784 0.00 0.00 N+0 HETATM 57 C UNK 0 2.855 -4.960 -5.620 0.00 0.00 C+0 HETATM 58 O UNK 0 3.286 -5.262 -6.729 0.00 0.00 O+0 HETATM 59 N UNK 0 3.643 -4.539 -4.567 0.00 0.00 N+0 HETATM 60 C UNK 0 5.052 -4.410 -4.467 0.00 0.00 C+0 HETATM 61 C UNK 0 5.547 -3.278 -5.433 0.00 0.00 C+0 HETATM 62 C UNK 0 5.312 -3.379 -6.828 0.00 0.00 C+0 HETATM 63 C UNK 0 6.089 -4.099 -7.709 0.00 0.00 C+0 HETATM 64 C UNK 0 5.863 -4.098 -9.062 0.00 0.00 C+0 HETATM 65 C UNK 0 4.826 -3.361 -9.625 0.00 0.00 C+0 HETATM 66 C UNK 0 4.041 -2.638 -8.780 0.00 0.00 C+0 HETATM 67 C UNK 0 4.268 -2.638 -7.428 0.00 0.00 C+0 HETATM 68 C UNK 0 5.396 -3.799 -3.133 0.00 0.00 C+0 HETATM 69 O UNK 0 5.665 -2.570 -3.109 0.00 0.00 O+0 HETATM 70 C UNK 0 5.416 -4.509 -1.867 0.00 0.00 C+0 HETATM 71 O UNK 0 5.021 -5.698 -1.765 0.00 0.00 O+0 HETATM 72 N UNK 0 5.879 -3.803 -0.714 0.00 0.00 N+0 HETATM 73 C UNK 0 5.810 -4.344 0.585 0.00 0.00 C+0 HETATM 74 C UNK 0 7.001 -4.692 1.354 0.00 0.00 C+0 HETATM 75 S UNK 0 6.485 -5.086 3.088 0.00 0.00 S+0 HETATM 76 C UNK 0 6.770 -3.730 4.208 0.00 0.00 C+0 HETATM 77 C UNK 0 5.846 -3.524 5.339 0.00 0.00 C+0 HETATM 78 C UNK 0 4.971 -4.636 5.751 0.00 0.00 C+0 HETATM 79 O UNK 0 3.945 -4.319 6.340 0.00 0.00 O+0 HETATM 80 C UNK 0 5.186 -6.080 5.542 0.00 0.00 C+0 HETATM 81 C UNK 0 4.159 -6.867 6.388 0.00 0.00 C+0 HETATM 82 C UNK 0 4.289 -8.334 6.160 0.00 0.00 C+0 HETATM 83 C UNK 0 3.370 -9.169 6.961 0.00 0.00 C+0 HETATM 84 C UNK 0 1.906 -8.979 6.800 0.00 0.00 C+0 HETATM 85 C UNK 0 3.731 -9.252 8.438 0.00 0.00 C+0 HETATM 86 C UNK 0 2.839 -6.383 5.970 0.00 0.00 C+0 HETATM 87 O UNK 0 2.038 -6.008 6.867 0.00 0.00 O+0 HETATM 88 O UNK 0 2.545 -6.357 4.603 0.00 0.00 O+0 HETATM 89 N UNK 0 5.115 -2.261 5.313 0.00 0.00 N+0 HETATM 90 C UNK 0 5.007 -1.567 6.551 0.00 0.00 C+0 HETATM 91 C UNK 0 3.858 -0.543 6.466 0.00 0.00 C+0 HETATM 92 C UNK 0 4.158 0.532 5.496 0.00 0.00 C+0 HETATM 93 C UNK 0 5.356 1.392 5.716 0.00 0.00 C+0 HETATM 94 C UNK 0 5.349 2.362 4.495 0.00 0.00 C+0 HETATM 95 C UNK 0 5.143 2.322 6.894 0.00 0.00 C+0 HETATM 96 N UNK 0 3.584 0.033 7.751 0.00 0.00 N+0 HETATM 97 C UNK 0 2.387 0.346 8.398 0.00 0.00 C+0 HETATM 98 O UNK 0 2.496 0.315 9.689 0.00 0.00 O+0 HETATM 99 C UNK 0 1.040 0.702 7.880 0.00 0.00 C+0 HETATM 100 C UNK 0 0.988 2.201 7.952 0.00 0.00 C+0 HETATM 101 C UNK 0 -0.215 2.936 7.543 0.00 0.00 C+0 HETATM 102 C UNK 0 -0.654 2.836 6.114 0.00 0.00 C+0 HETATM 103 C UNK 0 0.071 4.433 7.815 0.00 0.00 C+0 HETATM 104 N UNK 0 0.655 0.126 6.651 0.00 0.00 N+0 HETATM 105 C UNK 0 -0.412 -0.701 6.254 0.00 0.00 C+0 HETATM 106 O UNK 0 -1.361 -0.172 5.503 0.00 0.00 O+0 HETATM 107 C UNK 0 -0.711 -2.094 6.508 0.00 0.00 C+0 HETATM 108 C UNK 0 0.394 -3.012 6.991 0.00 0.00 C+0 HETATM 109 C UNK 0 1.027 -2.651 8.293 0.00 0.00 C+0 HETATM 110 O UNK 0 -0.365 -4.206 7.356 0.00 0.00 O+0 HETATM 111 N UNK 0 -1.473 -2.770 5.471 0.00 0.00 N+0 HETATM 112 C UNK 0 -1.369 -2.992 4.117 0.00 0.00 C+0 HETATM 113 O UNK 0 -1.068 -4.234 3.777 0.00 0.00 O+0 HETATM 114 C UNK 0 -1.506 -2.209 2.893 0.00 0.00 C+0 HETATM 115 C UNK 0 -2.270 -2.708 1.858 0.00 0.00 C+0 HETATM 116 N UNK 0 -0.953 -0.946 2.565 0.00 0.00 N+0 HETATM 117 C UNK 0 0.356 -0.453 2.541 0.00 0.00 C+0 HETATM 118 O UNK 0 0.630 0.520 3.293 0.00 0.00 O+0 HETATM 119 C UNK 0 1.514 -0.944 1.699 0.00 0.00 C+0 HETATM 120 C UNK 0 2.541 0.137 1.740 0.00 0.00 C+0 HETATM 121 C UNK 0 3.774 -0.007 0.999 0.00 0.00 C+0 HETATM 122 C UNK 0 4.889 -0.584 1.564 0.00 0.00 C+0 HETATM 123 C UNK 0 6.118 -0.677 0.900 0.00 0.00 C+0 HETATM 124 C UNK 0 6.205 -0.172 -0.366 0.00 0.00 C+0 HETATM 125 C UNK 0 5.099 0.412 -0.957 0.00 0.00 C+0 HETATM 126 C UNK 0 3.904 0.495 -0.291 0.00 0.00 C+0 HETATM 127 N UNK 0 1.960 -2.236 2.167 0.00 0.00 N+0 HETATM 128 C UNK 0 2.123 -3.434 1.449 0.00 0.00 C+0 HETATM 129 O UNK 0 1.442 -4.443 1.842 0.00 0.00 O+0 HETATM 130 C UNK 0 2.990 -3.697 0.283 0.00 0.00 C+0 HETATM 131 C UNK 0 2.288 -3.379 -1.049 0.00 0.00 C+0 HETATM 132 N UNK 0 3.437 -5.071 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0.00 0.00 N+0 HETATM 152 C UNK 0 2.553 8.864 -1.735 0.00 0.00 C+0 HETATM 153 O UNK 0 3.220 9.975 -1.786 0.00 0.00 O+0 HETATM 154 C UNK 0 2.020 8.612 -0.336 0.00 0.00 C+0 HETATM 155 C UNK 0 3.315 8.688 0.493 0.00 0.00 C+0 HETATM 156 C UNK 0 3.166 8.486 1.942 0.00 0.00 C+0 HETATM 157 C UNK 0 2.605 7.172 2.373 0.00 0.00 C+0 HETATM 158 C UNK 0 4.592 8.551 2.526 0.00 0.00 C+0 HETATM 159 N UNK 0 1.049 9.610 -0.047 0.00 0.00 N+0 HETATM 160 C UNK 0 0.334 9.986 1.088 0.00 0.00 C+0 HETATM 161 O UNK 0 0.727 11.152 1.578 0.00 0.00 O+0 HETATM 162 C UNK 0 -0.763 9.312 1.808 0.00 0.00 C+0 HETATM 163 C UNK 0 -0.776 9.478 3.124 0.00 0.00 C+0 HETATM 164 N UNK 0 -1.824 8.539 1.259 0.00 0.00 N+0 HETATM 165 C UNK 0 -1.763 7.393 0.439 0.00 0.00 C+0 HETATM 166 O UNK 0 -2.295 7.492 -0.725 0.00 0.00 O+0 HETATM 167 C UNK 0 -1.145 6.085 0.802 0.00 0.00 C+0 HETATM 168 C UNK 0 -1.292 5.726 2.251 0.00 0.00 C+0 HETATM 169 N UNK 0 -1.528 5.031 -0.081 0.00 0.00 N+0 HETATM 170 C UNK 0 -1.860 3.687 0.210 0.00 0.00 C+0 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0.00 H+0 HETATM 190 H UNK 0 -12.409 0.468 -0.232 0.00 0.00 H+0 HETATM 191 H UNK 0 -12.449 1.732 3.341 0.00 0.00 H+0 HETATM 192 H UNK 0 -11.015 -1.548 0.604 0.00 0.00 H+0 HETATM 193 H UNK 0 -11.060 -3.933 -0.877 0.00 0.00 H+0 HETATM 194 H UNK 0 -9.388 -4.028 -0.338 0.00 0.00 H+0 HETATM 195 H UNK 0 -10.246 -4.648 -2.987 0.00 0.00 H+0 HETATM 196 H UNK 0 -8.848 -3.799 -4.993 0.00 0.00 H+0 HETATM 197 H UNK 0 -8.147 -5.303 -4.405 0.00 0.00 H+0 HETATM 198 H UNK 0 -6.163 -3.163 -4.233 0.00 0.00 H+0 HETATM 199 H UNK 0 -4.525 -4.579 -7.052 0.00 0.00 H+0 HETATM 200 H UNK 0 -5.340 -3.157 -7.745 0.00 0.00 H+0 HETATM 201 H UNK 0 -4.761 -2.169 -5.321 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.354 -2.695 -6.234 0.00 0.00 H+0 HETATM 203 H UNK 0 -2.821 1.814 -1.819 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.187 0.813 -1.155 0.00 0.00 H+0 HETATM 205 H UNK 0 -3.432 2.249 -5.062 0.00 0.00 H+0 HETATM 206 H UNK 0 -2.927 0.645 -5.663 0.00 0.00 H+0 HETATM 207 H UNK 0 -1.587 2.031 -3.230 0.00 0.00 H+0 HETATM 208 H UNK 0 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HETATM 227 H UNK 0 5.113 -2.345 -4.997 0.00 0.00 H+0 HETATM 228 H UNK 0 6.658 -3.225 -5.202 0.00 0.00 H+0 HETATM 229 H UNK 0 6.903 -4.688 -7.339 0.00 0.00 H+0 HETATM 230 H UNK 0 6.476 -4.667 -9.761 0.00 0.00 H+0 HETATM 231 H UNK 0 4.660 -3.366 -10.691 0.00 0.00 H+0 HETATM 232 H UNK 0 3.225 -2.060 -9.205 0.00 0.00 H+0 HETATM 233 H UNK 0 3.616 -2.057 -6.819 0.00 0.00 H+0 HETATM 234 H UNK 0 6.298 -2.875 -0.880 0.00 0.00 H+0 HETATM 235 H UNK 0 5.283 -3.527 1.217 0.00 0.00 H+0 HETATM 236 H UNK 0 7.527 -5.566 0.923 0.00 0.00 H+0 HETATM 237 H UNK 0 7.679 -3.800 1.397 0.00 0.00 H+0 HETATM 238 H UNK 0 7.821 -3.878 4.615 0.00 0.00 H+0 HETATM 239 H UNK 0 6.764 -2.780 3.600 0.00 0.00 H+0 HETATM 240 H UNK 0 6.531 -3.372 6.262 0.00 0.00 H+0 HETATM 241 H UNK 0 6.190 -6.436 5.801 0.00 0.00 H+0 HETATM 242 H UNK 0 4.940 -6.396 4.503 0.00 0.00 H+0 HETATM 243 H UNK 0 4.366 -6.638 7.461 0.00 0.00 H+0 HETATM 244 H UNK 0 4.053 -8.574 5.069 0.00 0.00 H+0 HETATM 245 H UNK 0 5.330 -8.703 6.373 0.00 0.00 H+0 HETATM 246 H UNK 0 3.561 -10.248 6.598 0.00 0.00 H+0 HETATM 247 H UNK 0 1.500 -8.502 7.744 0.00 0.00 H+0 HETATM 248 H UNK 0 1.561 -8.497 5.889 0.00 0.00 H+0 HETATM 249 H UNK 0 1.351 -9.981 6.804 0.00 0.00 H+0 HETATM 250 H UNK 0 3.185 -10.167 8.815 0.00 0.00 H+0 HETATM 251 H UNK 0 4.806 -9.495 8.495 0.00 0.00 H+0 HETATM 252 H UNK 0 3.390 -8.408 9.030 0.00 0.00 H+0 HETATM 253 H UNK 0 2.432 -5.477 4.122 0.00 0.00 H+0 HETATM 254 H UNK 0 4.131 -2.515 5.033 0.00 0.00 H+0 HETATM 255 H UNK 0 4.683 -2.304 7.314 0.00 0.00 H+0 HETATM 256 H UNK 0 5.926 -1.090 6.929 0.00 0.00 H+0 HETATM 257 H UNK 0 2.999 -1.187 6.137 0.00 0.00 H+0 HETATM 258 H UNK 0 4.325 0.035 4.505 0.00 0.00 H+0 HETATM 259 H UNK 0 3.318 1.231 5.295 0.00 0.00 H+0 HETATM 260 H UNK 0 6.326 0.908 5.686 0.00 0.00 H+0 HETATM 261 H UNK 0 6.215 3.042 4.543 0.00 0.00 H+0 HETATM 262 H UNK 0 4.368 2.871 4.531 0.00 0.00 H+0 HETATM 263 H UNK 0 5.352 1.711 3.604 0.00 0.00 H+0 HETATM 264 H UNK 0 5.844 2.176 7.713 0.00 0.00 H+0 HETATM 265 H UNK 0 5.263 3.411 6.595 0.00 0.00 H+0 HETATM 266 H UNK 0 4.086 2.269 7.205 0.00 0.00 H+0 HETATM 267 H UNK 0 4.523 0.234 8.278 0.00 0.00 H+0 HETATM 268 H UNK 0 0.319 0.401 8.721 0.00 0.00 H+0 HETATM 269 H UNK 0 1.280 2.546 9.001 0.00 0.00 H+0 HETATM 270 H UNK 0 1.874 2.608 7.347 0.00 0.00 H+0 HETATM 271 H UNK 0 -1.113 2.695 8.197 0.00 0.00 H+0 HETATM 272 H UNK 0 -0.692 3.878 5.645 0.00 0.00 H+0 HETATM 273 H UNK 0 0.049 2.295 5.455 0.00 0.00 H+0 HETATM 274 H UNK 0 -1.710 2.491 5.992 0.00 0.00 H+0 HETATM 275 H UNK 0 -0.846 4.983 8.042 0.00 0.00 H+0 HETATM 276 H UNK 0 0.866 4.538 8.585 0.00 0.00 H+0 HETATM 277 H UNK 0 0.483 4.832 6.861 0.00 0.00 H+0 HETATM 278 H UNK 0 1.296 0.373 5.829 0.00 0.00 H+0 HETATM 279 H UNK 0 -1.387 -2.027 7.432 0.00 0.00 H+0 HETATM 280 H UNK 0 1.032 -3.347 6.192 0.00 0.00 H+0 HETATM 281 H UNK 0 1.054 -3.538 9.021 0.00 0.00 H+0 HETATM 282 H UNK 0 2.096 -2.440 8.147 0.00 0.00 H+0 HETATM 283 H UNK 0 0.457 -1.905 8.872 0.00 0.00 H+0 HETATM 284 H UNK 0 -1.218 -3.896 7.774 0.00 0.00 H+0 HETATM 285 H UNK 0 -2.337 -3.242 5.974 0.00 0.00 H+0 HETATM 286 H UNK 0 -2.742 -3.677 1.992 0.00 0.00 H+0 HETATM 287 H UNK 0 -2.450 -2.213 0.955 0.00 0.00 H+0 HETATM 288 H UNK 0 -1.749 -0.246 2.283 0.00 0.00 H+0 HETATM 289 H UNK 0 1.197 -0.979 0.614 0.00 0.00 H+0 HETATM 290 H UNK 0 2.006 1.040 1.287 0.00 0.00 H+0 HETATM 291 H UNK 0 2.747 0.344 2.817 0.00 0.00 H+0 HETATM 292 H UNK 0 4.892 -1.012 2.551 0.00 0.00 H+0 HETATM 293 H UNK 0 6.963 -1.129 1.380 0.00 0.00 H+0 HETATM 294 H UNK 0 7.155 -0.245 -0.869 0.00 0.00 H+0 HETATM 295 H UNK 0 5.266 0.783 -1.970 0.00 0.00 H+0 HETATM 296 H UNK 0 3.036 0.948 -0.763 0.00 0.00 H+0 HETATM 297 H UNK 0 2.190 -2.229 3.225 0.00 0.00 H+0 HETATM 298 H UNK 0 3.873 -3.034 0.254 0.00 0.00 H+0 HETATM 299 H UNK 0 3.009 -2.900 -1.758 0.00 0.00 H+0 HETATM 300 H UNK 0 1.946 -4.316 -1.488 0.00 0.00 H+0 HETATM 301 H UNK 0 1.499 -2.648 -0.907 0.00 0.00 H+0 HETATM 302 H UNK 0 2.718 -5.803 -0.016 0.00 0.00 H+0 HETATM 303 H UNK 0 -0.644 1.982 -6.125 0.00 0.00 H+0 HETATM 304 H UNK 0 0.562 4.782 -3.341 0.00 0.00 H+0 HETATM 305 H UNK 0 1.606 2.595 -3.560 0.00 0.00 H+0 HETATM 306 H UNK 0 2.274 3.058 -5.174 0.00 0.00 H+0 HETATM 307 H UNK 0 3.856 3.036 -3.360 0.00 0.00 H+0 HETATM 308 H UNK 0 4.096 4.631 -1.721 0.00 0.00 H+0 HETATM 309 H UNK 0 2.581 3.694 -1.532 0.00 0.00 H+0 HETATM 310 H UNK 0 2.554 5.471 -2.017 0.00 0.00 H+0 HETATM 311 H UNK 0 5.084 4.393 -4.610 0.00 0.00 H+0 HETATM 312 H UNK 0 3.583 4.812 -5.426 0.00 0.00 H+0 HETATM 313 H UNK 0 4.264 5.848 -4.036 0.00 0.00 H+0 HETATM 314 H UNK 0 1.305 5.301 -6.151 0.00 0.00 H+0 HETATM 315 H UNK 0 0.596 6.994 -2.854 0.00 0.00 H+0 HETATM 316 H UNK 0 1.160 9.530 -4.558 0.00 0.00 H+0 HETATM 317 H UNK 0 0.096 9.380 -3.165 0.00 0.00 H+0 HETATM 318 H UNK 0 -1.161 9.686 -5.037 0.00 0.00 H+0 HETATM 319 H UNK 0 -2.402 8.332 -3.564 0.00 0.00 H+0 HETATM 320 H UNK 0 -1.452 6.845 -4.085 0.00 0.00 H+0 HETATM 321 H UNK 0 -2.596 7.721 -5.219 0.00 0.00 H+0 HETATM 322 H UNK 0 0.437 8.676 -6.798 0.00 0.00 H+0 HETATM 323 H UNK 0 -0.535 7.147 -6.466 0.00 0.00 H+0 HETATM 324 H UNK 0 -1.331 8.630 -6.975 0.00 0.00 H+0 HETATM 325 H UNK 0 3.320 7.859 -3.371 0.00 0.00 H+0 HETATM 326 H UNK 0 1.727 7.574 -0.266 0.00 0.00 H+0 HETATM 327 H UNK 0 3.743 9.678 0.305 0.00 0.00 H+0 HETATM 328 H UNK 0 3.973 7.892 0.038 0.00 0.00 H+0 HETATM 329 H UNK 0 2.672 9.384 2.368 0.00 0.00 H+0 HETATM 330 H UNK 0 2.017 7.332 3.297 0.00 0.00 H+0 HETATM 331 H UNK 0 1.945 6.784 1.603 0.00 0.00 H+0 HETATM 332 H UNK 0 3.441 6.479 2.604 0.00 0.00 H+0 HETATM 333 H UNK 0 5.035 7.509 2.463 0.00 0.00 H+0 HETATM 334 H UNK 0 5.174 9.293 1.964 0.00 0.00 H+0 HETATM 335 H UNK 0 4.470 8.781 3.604 0.00 0.00 H+0 HETATM 336 H UNK 0 0.807 10.243 -0.904 0.00 0.00 H+0 HETATM 337 H UNK 0 -0.001 10.082 3.584 0.00 0.00 H+0 HETATM 338 H UNK 0 -1.526 9.041 3.783 0.00 0.00 H+0 HETATM 339 H UNK 0 -2.852 8.831 1.470 0.00 0.00 H+0 HETATM 340 H UNK 0 -0.065 6.270 0.574 0.00 0.00 H+0 HETATM 341 H UNK 0 -0.834 6.593 2.815 0.00 0.00 H+0 HETATM 342 H UNK 0 -2.338 5.677 2.539 0.00 0.00 H+0 HETATM 343 H UNK 0 -0.671 4.862 2.510 0.00 0.00 H+0 HETATM 344 H UNK 0 -1.527 5.287 -1.116 0.00 0.00 H+0 CONECT 1 2 172 173 CONECT 2 1 3 170 CONECT 3 2 4 174 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 36 175 CONECT 7 6 8 176 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 15 177 CONECT 11 10 12 178 179 CONECT 12 11 13 14 180 CONECT 13 12 181 182 183 CONECT 14 12 184 185 186 CONECT 15 10 16 187 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 23 188 CONECT 19 18 20 189 190 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 191 CONECT 23 18 24 192 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 193 194 CONECT 27 26 28 195 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 196 197 CONECT 31 30 32 198 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 199 200 CONECT 35 34 201 202 CONECT 36 6 37 203 204 CONECT 37 36 38 CONECT 38 37 39 205 206 CONECT 39 38 40 135 207 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 208 CONECT 43 42 44 48 209 CONECT 44 43 45 210 211 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 212 CONECT 48 43 49 50 CONECT 49 48 CONECT 50 48 51 213 CONECT 51 50 52 57 214 CONECT 52 51 53 215 216 CONECT 53 52 54 217 218 CONECT 54 53 55 219 220 CONECT 55 54 56 221 222 CONECT 56 55 223 224 CONECT 57 51 58 59 CONECT 58 57 CONECT 59 57 60 225 CONECT 60 59 61 68 226 CONECT 61 60 62 227 228 CONECT 62 61 63 67 CONECT 63 62 64 229 CONECT 64 63 65 230 CONECT 65 64 66 231 CONECT 66 65 67 232 CONECT 67 66 62 233 CONECT 68 60 69 70 CONECT 69 68 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 73 234 CONECT 73 72 74 133 235 CONECT 74 73 75 236 237 CONECT 75 74 76 CONECT 76 75 77 238 239 CONECT 77 76 78 89 240 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 241 242 CONECT 81 80 82 86 243 CONECT 82 81 83 244 245 CONECT 83 82 84 85 246 CONECT 84 83 247 248 249 CONECT 85 83 250 251 252 CONECT 86 81 87 88 CONECT 87 86 CONECT 88 86 253 CONECT 89 77 90 254 CONECT 90 89 91 255 256 CONECT 91 90 92 96 257 CONECT 92 91 93 258 259 CONECT 93 92 94 95 260 CONECT 94 93 261 262 263 CONECT 95 93 264 265 266 CONECT 96 91 97 267 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 100 104 268 CONECT 100 99 101 269 270 CONECT 101 100 102 103 271 CONECT 102 101 272 273 274 CONECT 103 101 275 276 277 CONECT 104 99 105 278 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 108 111 279 CONECT 108 107 109 110 280 CONECT 109 108 281 282 283 CONECT 110 108 284 CONECT 111 107 112 285 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 115 116 CONECT 115 114 286 287 CONECT 116 114 117 288 CONECT 117 116 118 119 CONECT 118 117 CONECT 119 117 120 127 289 CONECT 120 119 121 290 291 CONECT 121 120 122 126 CONECT 122 121 123 292 CONECT 123 122 124 293 CONECT 124 123 125 294 CONECT 125 124 126 295 CONECT 126 125 121 296 CONECT 127 119 128 297 CONECT 128 127 129 130 CONECT 129 128 CONECT 130 128 131 132 298 CONECT 131 130 299 300 301 CONECT 132 130 133 302 CONECT 133 132 134 73 CONECT 134 133 CONECT 135 39 136 303 CONECT 136 135 137 138 CONECT 137 136 CONECT 138 136 139 143 304 CONECT 139 138 140 305 306 CONECT 140 139 141 142 307 CONECT 141 140 308 309 310 CONECT 142 140 311 312 313 CONECT 143 138 144 314 CONECT 144 143 145 146 CONECT 145 144 CONECT 146 144 147 151 315 CONECT 147 146 148 316 317 CONECT 148 147 149 150 318 CONECT 149 148 319 320 321 CONECT 150 148 322 323 324 CONECT 151 146 152 325 CONECT 152 151 153 154 CONECT 153 152 CONECT 154 152 155 159 326 CONECT 155 154 156 327 328 CONECT 156 155 157 158 329 CONECT 157 156 330 331 332 CONECT 158 156 333 334 335 CONECT 159 154 160 336 CONECT 160 159 161 162 CONECT 161 160 CONECT 162 160 163 164 CONECT 163 162 337 338 CONECT 164 162 165 339 CONECT 165 164 166 167 CONECT 166 165 CONECT 167 165 168 169 340 CONECT 168 167 341 342 343 CONECT 169 167 170 344 CONECT 170 169 171 2 CONECT 171 170 CONECT 172 1 CONECT 173 1 CONECT 174 3 CONECT 175 6 CONECT 176 7 CONECT 177 10 CONECT 178 11 CONECT 179 11 CONECT 180 12 CONECT 181 13 CONECT 182 13 CONECT 183 13 CONECT 184 14 CONECT 185 14 CONECT 186 14 CONECT 187 15 CONECT 188 18 CONECT 189 19 CONECT 190 19 CONECT 191 22 CONECT 192 23 CONECT 193 26 CONECT 194 26 CONECT 195 27 CONECT 196 30 CONECT 197 30 CONECT 198 31 CONECT 199 34 CONECT 200 34 CONECT 201 35 CONECT 202 35 CONECT 203 36 CONECT 204 36 CONECT 205 38 CONECT 206 38 CONECT 207 39 CONECT 208 42 CONECT 209 43 CONECT 210 44 CONECT 211 44 CONECT 212 47 CONECT 213 50 CONECT 214 51 CONECT 215 52 CONECT 216 52 CONECT 217 53 CONECT 218 53 CONECT 219 54 CONECT 220 54 CONECT 221 55 CONECT 222 55 CONECT 223 56 CONECT 224 56 CONECT 225 59 CONECT 226 60 CONECT 227 61 CONECT 228 61 CONECT 229 63 CONECT 230 64 CONECT 231 65 CONECT 232 66 CONECT 233 67 CONECT 234 72 CONECT 235 73 CONECT 236 74 CONECT 237 74 CONECT 238 76 CONECT 239 76 CONECT 240 77 CONECT 241 80 CONECT 242 80 CONECT 243 81 CONECT 244 82 CONECT 245 82 CONECT 246 83 CONECT 247 84 CONECT 248 84 CONECT 249 84 CONECT 250 85 CONECT 251 85 CONECT 252 85 CONECT 253 88 CONECT 254 89 CONECT 255 90 CONECT 256 90 CONECT 257 91 CONECT 258 92 CONECT 259 92 CONECT 260 93 CONECT 261 94 CONECT 262 94 CONECT 263 94 CONECT 264 95 CONECT 265 95 CONECT 266 95 CONECT 267 96 CONECT 268 99 CONECT 269 100 CONECT 270 100 CONECT 271 101 CONECT 272 102 CONECT 273 102 CONECT 274 102 CONECT 275 103 CONECT 276 103 CONECT 277 103 CONECT 278 104 CONECT 279 107 CONECT 280 108 CONECT 281 109 CONECT 282 109 CONECT 283 109 CONECT 284 110 CONECT 285 111 CONECT 286 115 CONECT 287 115 CONECT 288 116 CONECT 289 119 CONECT 290 120 CONECT 291 120 CONECT 292 122 CONECT 293 123 CONECT 294 124 CONECT 295 125 CONECT 296 126 CONECT 297 127 CONECT 298 130 CONECT 299 131 CONECT 300 131 CONECT 301 131 CONECT 302 132 CONECT 303 135 CONECT 304 138 CONECT 305 139 CONECT 306 139 CONECT 307 140 CONECT 308 141 CONECT 309 141 CONECT 310 141 CONECT 311 142 CONECT 312 142 CONECT 313 142 CONECT 314 143 CONECT 315 146 CONECT 316 147 CONECT 317 147 CONECT 318 148 CONECT 319 149 CONECT 320 149 CONECT 321 149 CONECT 322 150 CONECT 323 150 CONECT 324 150 CONECT 325 151 CONECT 326 154 CONECT 327 155 CONECT 328 155 CONECT 329 156 CONECT 330 157 CONECT 331 157 CONECT 332 157 CONECT 333 158 CONECT 334 158 CONECT 335 158 CONECT 336 159 CONECT 337 163 CONECT 338 163 CONECT 339 164 CONECT 340 167 CONECT 341 168 CONECT 342 168 CONECT 343 168 CONECT 344 169 MASTER 0 0 0 0 0 0 0 0 344 0 694 0 END SMILES for NP0011023 (Curvopeptin-5)[H]OC(=O)C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)C(=O)N([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])N([H])[C@@]([H])(C(=O)C([H])([H])[C@@]([H])(C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])SC2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])SC1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0011023 (Curvopeptin-5)InChI=1S/C113H173N25O31S2/c1-55(2)35-70(113(168)169)44-86(140)82-51-170-53-84(109(164)123-65(18)97(152)129-79(43-69-31-25-22-26-32-69)100(155)121-66(19)98(153)138-92(67(20)139)111(166)134-74(37-57(5)6)101(156)124-71(48-116-82)36-56(3)4)137-112(167)93(148)73(42-68-29-23-21-24-30-68)127-99(154)72(33-27-28-34-114)126-107(162)81(46-91(146)147)133-110(165)85-54-171-52-83(135-104(159)78(41-61(13)14)132-106(161)80(45-90(144)145)125-89(143)50-118-88(142)49-117-87(141)47-115)108(163)122-63(16)95(150)119-62(15)94(149)120-64(17)96(151)128-75(38-58(7)8)102(157)130-76(39-59(9)10)103(158)131-77(40-60(11)12)105(160)136-85/h21-26,29-32,55-62,65,67,70-85,92,116,139H,16-17,19,27-28,33-54,114-115H2,1-15,18,20H3,(H,117,141)(H,118,142)(H,119,150)(H,120,149)(H,121,155)(H,122,163)(H,123,164)(H,124,156)(H,125,143)(H,126,162)(H,127,154)(H,128,151)(H,129,152)(H,130,157)(H,131,158)(H,132,161)(H,133,165)(H,134,166)(H,135,159)(H,136,160)(H,137,167)(H,138,153)(H,144,145)(H,146,147)(H,168,169)/t62-,65+,67-,70+,71+,72+,73+,74-,75-,76+,77-,78+,79-,80-,81+,82-,83-,84-,85+,92+/m1/s1 3D Structure for NP0011023 (Curvopeptin-5) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C113H173N25O31S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2441.8900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2440.21708 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-{2-[(3S,6S,9R,12S,18R,21S,24S)-24-[(3S)-3-[(2S)-6-amino-2-[(2S)-2-{[(3R,6R,9S,12R,18R,24S)-24-[(2S)-2-[(2R)-2-{2-[2-(2-aminoacetamido)acetamido]acetamido}-3-carboxypropanamido]-4-methylpentanamido]-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]formamido}-3-carboxypropanamido]hexanamido]-2-oxo-4-phenylbutanamido]-18-benzyl-12-[(1R)-1-hydroxyethyl]-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]-2-oxoethyl}-4-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-{2-[(3S,6S,9R,12S,18R,21S,24S)-24-[(3S)-3-[(2S)-6-amino-2-[(2S)-2-{[(3R,6R,9S,12R,18R,24S)-24-[(2S)-2-[(2R)-2-{2-[2-(2-aminoacetamido)acetamido]acetamido}-3-carboxypropanamido]-4-methylpentanamido]-18-methyl-15,21-dimethylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]formamido}-3-carboxypropanamido]hexanamido]-2-oxo-4-phenylbutanamido]-18-benzyl-12-[(1R)-1-hydroxyethyl]-21-methyl-15-methylidene-6,9-bis(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1-thia-4,7,10,13,16,19,22-heptaazacyclopentacosan-3-yl]-2-oxoethyl}-4-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(CC(=O)C1CSCC(NC(=O)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C(CC(O)=O)NC(=O)C2CSCC(NC(=O)C(CC(C)C)NC(=O)C(CC(O)=O)NC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(=C)C(=O)NC(C)C(=O)NC(=C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N2)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(=C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)CN1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C113H173N25O31S2/c1-55(2)35-70(113(168)169)44-86(140)82-51-170-53-84(109(164)123-65(18)97(152)129-79(43-69-31-25-22-26-32-69)100(155)121-66(19)98(153)138-92(67(20)139)111(166)134-74(37-57(5)6)101(156)124-71(48-116-82)36-56(3)4)137-112(167)93(148)73(42-68-29-23-21-24-30-68)127-99(154)72(33-27-28-34-114)126-107(162)81(46-91(146)147)133-110(165)85-54-171-52-83(135-104(159)78(41-61(13)14)132-106(161)80(45-90(144)145)125-89(143)50-118-88(142)49-117-87(141)47-115)108(163)122-63(16)95(150)119-62(15)94(149)120-64(17)96(151)128-75(38-58(7)8)102(157)130-76(39-59(9)10)103(158)131-77(40-60(11)12)105(160)136-85/h21-26,29-32,55-62,65,67,70-85,92,116,139H,16-17,19,27-28,33-54,114-115H2,1-15,18,20H3,(H,117,141)(H,118,142)(H,119,150)(H,120,149)(H,121,155)(H,122,163)(H,123,164)(H,124,156)(H,125,143)(H,126,162)(H,127,154)(H,128,151)(H,129,152)(H,130,157)(H,131,158)(H,132,161)(H,133,165)(H,134,166)(H,135,159)(H,136,160)(H,137,167)(H,138,153)(H,144,145)(H,146,147)(H,168,169) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SEXSCYXNSYPMAA-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic 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 | NPA006071 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444788 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584786 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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