Showing NP-Card for Propeptin-2 (NP0007246)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 04:05:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:57:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0007246 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Propeptin-2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 2-{[2-({2-[(2-{[2-({2-[(2-{[2-({[15-(3-Carbamimidamidopropyl)-9-(carboxymethyl)-1,4,7,10,13,16,20,23-octahydroxy-12,25-bis[(4-hydroxyphenyl)methyl]-3,6-bis[(1H-indol-3-yl)methyl]-26-oxo-3H,6H,9H,12H,15H,18H,19H,22H,25H,26H,28H,29H,30H,30aH-pyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl](hydroxy)methylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-3-methylpentanoic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Propeptin-2 is found in Microbispora sp. Propeptin-2 was first documented in 2007 (PMID: 17827663). Based on a literature review very few articles have been published on 2-{[2-({2-[(2-{[2-({2-[(2-{[2-({[15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-1,4,7,10,13,16,20,23-octahydroxy-12,25-bis[(4-hydroxyphenyl)methyl]-3,6-bis[(1H-indol-3-yl)methyl]-26-oxo-3H,6H,9H,12H,15H,18H,19H,22H,25H,26H,28H,29H,30H,30aH-pyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl](hydroxy)methylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-3-methylpentanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0007246 (Propeptin-2)Mrv1652307012119503D 283293 0 0 0 0 999 V2000 8.3726 -8.5536 -4.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7744 -8.3650 -5.5990 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2689 -8.4203 -5.5335 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8717 -9.7747 -4.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 -8.1975 -6.9285 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1103 -6.9232 -7.4461 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2393 -5.8358 -7.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0401 -5.9307 -7.3542 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 -4.4838 -8.1501 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5742 -4.4852 -9.6345 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1480 -4.7505 -10.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 -6.0353 -10.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 -6.3225 -10.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 -5.2806 -10.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 -3.9871 -10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 -3.7332 -10.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -3.3954 -7.4894 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9437 -3.3270 -6.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4604 -4.3288 -5.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2803 -2.2403 -5.3864 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1448 -2.6407 -4.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 -3.8591 -4.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5144 -4.8754 -4.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -4.3120 -3.3299 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4130 -4.2261 -4.3119 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8838 -4.5633 -3.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -3.7097 -3.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 -4.3704 -2.7703 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7443 -5.6397 -3.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 -5.7515 -3.7919 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 -5.6522 -2.9187 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 -6.6691 -2.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 -6.7171 -1.5762 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 -7.9381 -2.0654 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6292 -7.3261 -2.5079 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 -6.3586 -1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 -6.2706 -0.5216 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2598 -5.4524 -1.6449 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3991 -4.7562 -0.3527 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3724 -3.8677 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4052 -3.7611 -0.8355 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1432 -3.0634 1.2238 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7925 -3.9031 2.4655 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9482 -4.7818 2.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9912 -4.1807 3.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0868 -4.9472 3.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 -6.2846 3.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1051 -6.8549 2.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9873 -6.0864 2.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 -2.1664 0.9637 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -1.0552 1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 -0.9249 2.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5694 -0.1708 1.3134 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3460 -0.8707 0.7900 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3957 -1.7401 1.7199 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5986 -2.3303 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 -2.9351 2.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 0.9335 2.1627 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 1.5383 3.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 1.1067 3.7883 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 2.7553 3.9748 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3472 3.5840 3.1974 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7746 5.0225 3.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 5.5250 4.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 5.8546 2.0721 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 6.2462 0.9455 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0062 7.7245 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 8.2748 0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 8.5829 0.9823 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 8.9787 0.0024 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3273 9.2124 0.7087 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5716 9.6252 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5886 8.7268 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8186 9.0621 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0372 10.3331 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2542 10.6759 -1.6685 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0074 11.2559 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 10.9177 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 8.3601 -1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 7.8801 -1.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 8.1051 -2.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 8.7934 -3.8258 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7862 9.4442 -3.9014 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6291 8.2026 -3.5829 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6290 7.2250 -2.9376 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2634 6.1786 -2.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5496 6.3510 -2.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 4.9963 -1.6171 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 4.5964 -1.2933 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7245 4.2155 -2.5193 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3260 3.8190 -2.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 4.7802 -2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 4.1936 -2.5056 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 2.8874 -2.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6482 1.8626 -2.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1866 0.5921 -2.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 0.3080 -2.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 1.3165 -2.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 2.6205 -2.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 3.6701 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 2.4705 -0.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 3.8903 1.1774 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 4.3445 1.7527 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1009 4.4691 3.2599 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1435 5.4534 3.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 6.4120 3.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 7.0857 4.0789 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 6.6038 5.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 6.9758 6.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 6.2786 7.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8889 5.2331 7.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3290 4.8759 6.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 5.5629 5.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3431 3.5974 1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2381 4.3444 0.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6924 2.2791 1.5456 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0207 1.3965 2.6518 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4141 2.0245 3.9157 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6313 2.8736 3.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0728 3.6402 4.5766 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2774 2.8057 2.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0893 0.2400 2.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5192 0.0768 1.5162 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 -0.6638 3.6174 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 -0.7049 4.8020 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7996 -0.8077 5.9706 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2124 -0.9327 7.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8830 -2.1898 7.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 -2.3351 9.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1459 -1.2383 9.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 -1.3756 11.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4603 0.0185 9.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9855 0.1262 8.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8734 0.3731 4.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4465 1.4669 5.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5214 0.5505 4.6769 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 0.3975 5.4034 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2438 -0.6831 6.4546 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3667 -2.0665 5.8415 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3133 -3.1717 6.8549 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4395 -4.4397 6.1297 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -5.6848 6.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 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0 0 73219 1 0 0 0 0 74220 1 0 0 0 0 76221 1 0 0 0 0 77222 1 0 0 0 0 78223 1 0 0 0 0 82224 1 0 0 0 0 82225 1 0 0 0 0 83226 1 0 0 0 0 83227 1 0 0 0 0 84228 1 0 0 0 0 84229 1 0 0 0 0 85230 1 6 0 0 0 88231 1 0 0 0 0 89232 1 1 0 0 0 90233 1 0 0 0 0 90234 1 0 0 0 0 92235 1 0 0 0 0 93236 1 0 0 0 0 95237 1 0 0 0 0 96238 1 0 0 0 0 97239 1 0 0 0 0 98240 1 0 0 0 0 102241 1 0 0 0 0 103242 1 6 0 0 0 104243 1 0 0 0 0 104244 1 0 0 0 0 106245 1 0 0 0 0 107246 1 0 0 0 0 109247 1 0 0 0 0 110248 1 0 0 0 0 111249 1 0 0 0 0 112250 1 0 0 0 0 116251 1 0 0 0 0 117252 1 6 0 0 0 118253 1 0 0 0 0 118254 1 0 0 0 0 121255 1 0 0 0 0 124256 1 0 0 0 0 125257 1 6 0 0 0 126258 1 0 0 0 0 126259 1 0 0 0 0 128260 1 0 0 0 0 129261 1 0 0 0 0 131262 1 0 0 0 0 132263 1 0 0 0 0 133264 1 0 0 0 0 136265 1 0 0 0 0 137266 1 6 0 0 0 138267 1 0 0 0 0 138268 1 0 0 0 0 139269 1 0 0 0 0 139270 1 0 0 0 0 140271 1 0 0 0 0 140272 1 0 0 0 0 141273 1 0 0 0 0 143274 1 0 0 0 0 144275 1 0 0 0 0 144276 1 0 0 0 0 147277 1 0 0 0 0 148278 1 1 0 0 0 149279 1 0 0 0 0 149280 1 0 0 0 0 149281 1 0 0 0 0 150282 1 0 0 0 0 153283 1 0 0 0 0 M END > <DATABASE_ID> NP0007246 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])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)O[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])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C([H])=N1)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12 > <INCHI_IDENTIFIER> InChI=1S/C105H130N24O24/c1-6-57(4)89(104(152)153)127-99(147)76(41-60-21-11-8-12-22-60)126-102(150)90(58(5)130)128-100(148)79(46-65-51-108-55-115-65)116-86(135)54-113-85(134)52-114-91(139)74(40-59-19-9-7-10-20-59)120-93(141)73(39-56(2)3)119-97(145)80-47-84(133)112-53-87(136)117-82(43-62-31-35-67(132)36-32-62)103(151)129-38-18-28-83(129)101(149)125-78(45-64-50-111-71-26-16-14-24-69(64)71)96(144)122-77(44-63-49-110-70-25-15-13-23-68(63)70)95(143)124-81(48-88(137)138)98(146)121-75(42-61-29-33-66(131)34-30-61)94(142)118-72(92(140)123-80)27-17-37-109-105(106)107/h7-16,19-26,29-36,49-51,55-58,72-83,89-90,110-111,130-132H,6,17-18,27-28,37-48,52-54H2,1-5H3,(H,108,115)(H,112,133)(H,113,134)(H,114,139)(H,116,135)(H,117,136)(H,118,142)(H,119,145)(H,120,141)(H,121,146)(H,122,144)(H,123,140)(H,124,143)(H,125,149)(H,126,150)(H,127,147)(H,128,148)(H,137,138)(H,152,153)(H4,106,107,109)/t57-,58-,72+,73+,74-,75+,76+,77+,78+,79+,80+,81+,82+,83+,89+,90+/m0/s1 > <INCHI_KEY> PJLAJTRQRNGCQF-UHFFFAOYSA-N > <FORMULA> C105H130N24O24 > <MOLECULAR_WEIGHT> 2112.339 > <EXACT_MASS> 2110.968981162 > <JCHEM_ACCEPTOR_COUNT> 28 > <JCHEM_ATOM_COUNT> 283 > <JCHEM_AVERAGE_POLARIZABILITY> 216.14161072659493 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 27 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3S)-2-[(2R)-2-[(2R,3S)-2-[(2R)-2-(2-{2-[(2S)-2-[(2R)-2-{[(3R,6R,9R,12R,15R,30aR)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-12,25-bis[(4-hydroxyphenyl)methyl]-3,6-bis[(1H-indol-3-yl)methyl]-1,4,7,10,13,16,20,23,26-nonaoxo-triacontahydropyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl]formamido}-4-methylpentanamido]-3-phenylpropanamido]acetamido}acetamido)-3-(1H-imidazol-4-yl)propanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-methylpentanoic acid > <JCHEM_LOGP> -5.481093936085452 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 11 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 3.8293077117435783 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.2104420618501504 > <JCHEM_PKA_STRONGEST_BASIC> 11.617794031370149 > <JCHEM_POLAR_SURFACE_AREA> 743.36 > <JCHEM_REFRACTIVITY> 557.8373000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 42 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2R,3S)-2-[(2R)-2-[(2R,3S)-2-[(2R)-2-(2-{2-[(2S)-2-[(2R)-2-{[(3R,6R,9R,12R,15R,30aR)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-12,25-bis[(4-hydroxyphenyl)methyl]-3,6-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl]formamido}-4-methylpentanamido]-3-phenylpropanamido]acetamido}acetamido)-3-(1H-imidazol-4-yl)propanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-methylpentanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0007246 (Propeptin-2)RDKit 3D 283293 0 0 0 0 0 0 0 0999 V2000 8.3726 -8.5536 -4.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7744 -8.3650 -5.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2689 -8.4203 -5.5335 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8717 -9.7747 -4.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 -8.1975 -6.9285 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1103 -6.9232 -7.4461 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2393 -5.8358 -7.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0401 -5.9307 -7.3542 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 -4.4838 -8.1501 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5742 -4.4852 -9.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 -4.7505 -10.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 -6.0353 -10.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 -6.3225 -10.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 -5.2806 -10.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 -3.9871 -10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 -3.7332 -10.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -3.3954 -7.4894 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9437 -3.3270 -6.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4604 -4.3288 -5.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2803 -2.2403 -5.3864 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1448 -2.6407 -4.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 -3.8591 -4.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5144 -4.8754 -4.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -4.3120 -3.3299 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4130 -4.2261 -4.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 -4.5633 -3.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -3.7097 -3.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 -4.3704 -2.7703 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7443 -5.6397 -3.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 -5.7515 -3.7919 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 -5.6522 -2.9187 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 -6.6691 -2.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 -6.7171 -1.5762 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 -7.9381 -2.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -7.3261 -2.5079 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 -6.3586 -1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 -6.2706 -0.5216 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2598 -5.4524 -1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3991 -4.7562 -0.3527 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3724 -3.8677 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4052 -3.7611 -0.8355 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1432 -3.0634 1.2238 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7925 -3.9031 2.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9482 -4.7818 2.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9912 -4.1807 3.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0868 -4.9472 3.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 -6.2846 3.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1051 -6.8549 2.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9873 -6.0864 2.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 -2.1664 0.9637 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -1.0552 1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 -0.9249 2.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5694 -0.1708 1.3134 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3460 -0.8707 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 -1.7401 1.7199 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5986 -2.3303 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 -2.9351 2.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 0.9335 2.1627 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 1.5383 3.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 1.1067 3.7883 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 2.7553 3.9748 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3472 3.5840 3.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 5.0225 3.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 5.5250 4.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 5.8546 2.0721 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 6.2462 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 7.7245 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 8.2748 0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 8.5829 0.9823 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 8.9787 0.0024 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3273 9.2124 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5716 9.6252 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5886 8.7268 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8186 9.0621 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0372 10.3331 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2542 10.6759 -1.6685 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0074 11.2559 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 10.9177 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 8.3601 -1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 7.8801 -1.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 8.1051 -2.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 8.7934 -3.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7862 9.4442 -3.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 8.2026 -3.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6290 7.2250 -2.9376 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2634 6.1786 -2.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5496 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UNK 0 6.110 -6.923 -7.446 0.00 0.00 N+0 HETATM 7 C UNK 0 5.239 -5.836 -7.623 0.00 0.00 C+0 HETATM 8 O UNK 0 4.040 -5.931 -7.354 0.00 0.00 O+0 HETATM 9 C UNK 0 5.727 -4.484 -8.150 0.00 0.00 C+0 HETATM 10 C UNK 0 5.574 -4.485 -9.634 0.00 0.00 C+0 HETATM 11 C UNK 0 4.148 -4.750 -10.014 0.00 0.00 C+0 HETATM 12 C UNK 0 3.686 -6.035 -10.163 0.00 0.00 C+0 HETATM 13 C UNK 0 2.391 -6.322 -10.454 0.00 0.00 C+0 HETATM 14 C UNK 0 1.491 -5.281 -10.612 0.00 0.00 C+0 HETATM 15 C UNK 0 1.935 -3.987 -10.470 0.00 0.00 C+0 HETATM 16 C UNK 0 3.273 -3.733 -10.168 0.00 0.00 C+0 HETATM 17 N UNK 0 5.067 -3.395 -7.489 0.00 0.00 N+0 HETATM 18 C UNK 0 4.944 -3.327 -6.088 0.00 0.00 C+0 HETATM 19 O UNK 0 5.460 -4.329 -5.451 0.00 0.00 O+0 HETATM 20 C UNK 0 4.280 -2.240 -5.386 0.00 0.00 C+0 HETATM 21 N UNK 0 3.145 -2.641 -4.554 0.00 0.00 N+0 HETATM 22 C UNK 0 2.785 -3.859 -4.162 0.00 0.00 C+0 HETATM 23 O UNK 0 3.514 -4.875 -4.521 0.00 0.00 O+0 HETATM 24 C UNK 0 1.610 -4.312 -3.330 0.00 0.00 C+0 HETATM 25 C UNK 0 0.413 -4.226 -4.312 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.884 -4.563 -3.747 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.780 -3.710 -3.092 0.00 0.00 C+0 HETATM 28 N UNK 0 -2.893 -4.370 -2.770 0.00 0.00 N+0 HETATM 29 C UNK 0 -2.744 -5.640 -3.200 0.00 0.00 C+0 HETATM 30 N UNK 0 -1.522 -5.752 -3.792 0.00 0.00 N+0 HETATM 31 N UNK 0 1.890 -5.652 -2.919 0.00 0.00 N+0 HETATM 32 C UNK 0 1.363 -6.669 -2.161 0.00 0.00 C+0 HETATM 33 O UNK 0 0.293 -6.717 -1.576 0.00 0.00 O+0 HETATM 34 C UNK 0 2.300 -7.938 -2.065 0.00 0.00 C+0 HETATM 35 N UNK 0 3.629 -7.326 -2.508 0.00 0.00 N+0 HETATM 36 C UNK 0 4.109 -6.359 -1.594 0.00 0.00 C+0 HETATM 37 O UNK 0 3.358 -6.271 -0.522 0.00 0.00 O+0 HETATM 38 C UNK 0 5.260 -5.452 -1.645 0.00 0.00 C+0 HETATM 39 N UNK 0 5.399 -4.756 -0.353 0.00 0.00 N+0 HETATM 40 C UNK 0 4.372 -3.868 0.058 0.00 0.00 C+0 HETATM 41 O UNK 0 3.405 -3.761 -0.836 0.00 0.00 O+0 HETATM 42 C UNK 0 4.143 -3.063 1.224 0.00 0.00 C+0 HETATM 43 C UNK 0 3.793 -3.903 2.466 0.00 0.00 C+0 HETATM 44 C UNK 0 4.948 -4.782 2.781 0.00 0.00 C+0 HETATM 45 C UNK 0 5.991 -4.181 3.473 0.00 0.00 C+0 HETATM 46 C UNK 0 7.087 -4.947 3.801 0.00 0.00 C+0 HETATM 47 C UNK 0 7.146 -6.285 3.453 0.00 0.00 C+0 HETATM 48 C UNK 0 6.105 -6.855 2.768 0.00 0.00 C+0 HETATM 49 C UNK 0 4.987 -6.086 2.428 0.00 0.00 C+0 HETATM 50 N UNK 0 3.037 -2.166 0.964 0.00 0.00 N+0 HETATM 51 C UNK 0 2.657 -1.055 1.776 0.00 0.00 C+0 HETATM 52 O UNK 0 3.309 -0.925 2.811 0.00 0.00 O+0 HETATM 53 C UNK 0 1.569 -0.171 1.313 0.00 0.00 C+0 HETATM 54 C UNK 0 0.346 -0.871 0.790 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.396 -1.740 1.720 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.599 -2.330 0.966 0.00 0.00 C+0 HETATM 57 C UNK 0 0.381 -2.935 2.223 0.00 0.00 C+0 HETATM 58 N UNK 0 1.243 0.934 2.163 0.00 0.00 N+0 HETATM 59 C UNK 0 1.801 1.538 3.251 0.00 0.00 C+0 HETATM 60 O UNK 0 2.865 1.107 3.788 0.00 0.00 O+0 HETATM 61 C UNK 0 1.292 2.755 3.975 0.00 0.00 C+0 HETATM 62 C UNK 0 0.347 3.584 3.197 0.00 0.00 C+0 HETATM 63 C UNK 0 0.775 5.022 3.119 0.00 0.00 C+0 HETATM 64 O UNK 0 0.928 5.525 4.315 0.00 0.00 O+0 HETATM 65 N UNK 0 1.024 5.855 2.072 0.00 0.00 N+0 HETATM 66 C UNK 0 0.165 6.246 0.946 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.006 7.724 0.967 0.00 0.00 C+0 HETATM 68 O UNK 0 1.193 8.275 0.977 0.00 0.00 O+0 HETATM 69 N UNK 0 -1.054 8.583 0.982 0.00 0.00 N+0 HETATM 70 C UNK 0 -2.096 8.979 0.002 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.327 9.212 0.709 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.572 9.625 0.069 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.589 8.727 -0.092 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.819 9.062 -0.670 0.00 0.00 C+0 HETATM 75 C UNK 0 -7.037 10.333 -1.095 0.00 0.00 C+0 HETATM 76 O UNK 0 -8.254 10.676 -1.669 0.00 0.00 O+0 HETATM 77 C UNK 0 -6.007 11.256 -0.936 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.794 10.918 -0.366 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.945 8.360 -1.298 0.00 0.00 C+0 HETATM 80 O UNK 0 -0.707 7.880 -1.378 0.00 0.00 O+0 HETATM 81 N UNK 0 -2.623 8.105 -2.475 0.00 0.00 N+0 HETATM 82 C UNK 0 -2.425 8.793 -3.826 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.786 9.444 -3.901 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.629 8.203 -3.583 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.629 7.225 -2.938 0.00 0.00 C+0 HETATM 86 C UNK 0 -4.263 6.179 -2.232 0.00 0.00 C+0 HETATM 87 O UNK 0 -5.550 6.351 -2.129 0.00 0.00 O+0 HETATM 88 N UNK 0 -3.845 4.996 -1.617 0.00 0.00 N+0 HETATM 89 C UNK 0 -2.461 4.596 -1.293 0.00 0.00 C+0 HETATM 90 C UNK 0 -1.724 4.215 -2.519 0.00 0.00 C+0 HETATM 91 C UNK 0 -0.326 3.819 -2.530 0.00 0.00 C+0 HETATM 92 C UNK 0 0.728 4.780 -2.563 0.00 0.00 C+0 HETATM 93 N UNK 0 1.920 4.194 -2.506 0.00 0.00 N+0 HETATM 94 C UNK 0 1.692 2.887 -2.442 0.00 0.00 C+0 HETATM 95 C UNK 0 2.648 1.863 -2.420 0.00 0.00 C+0 HETATM 96 C UNK 0 2.187 0.592 -2.417 0.00 0.00 C+0 HETATM 97 C UNK 0 0.843 0.308 -2.434 0.00 0.00 C+0 HETATM 98 C UNK 0 -0.097 1.317 -2.455 0.00 0.00 C+0 HETATM 99 C UNK 0 0.341 2.620 -2.458 0.00 0.00 C+0 HETATM 100 C UNK 0 -2.508 3.670 -0.151 0.00 0.00 C+0 HETATM 101 O UNK 0 -2.144 2.470 -0.416 0.00 0.00 O+0 HETATM 102 N UNK 0 -2.888 3.890 1.177 0.00 0.00 N+0 HETATM 103 C UNK 0 -4.116 4.345 1.753 0.00 0.00 C+0 HETATM 104 C UNK 0 -4.101 4.469 3.260 0.00 0.00 C+0 HETATM 105 C UNK 0 -3.143 5.453 3.811 0.00 0.00 C+0 HETATM 106 C UNK 0 -2.413 6.412 3.184 0.00 0.00 C+0 HETATM 107 N UNK 0 -1.734 7.086 4.079 0.00 0.00 N+0 HETATM 108 C UNK 0 -1.988 6.604 5.302 0.00 0.00 C+0 HETATM 109 C UNK 0 -1.530 6.976 6.551 0.00 0.00 C+0 HETATM 110 C UNK 0 -1.993 6.279 7.636 0.00 0.00 C+0 HETATM 111 C UNK 0 -2.889 5.233 7.545 0.00 0.00 C+0 HETATM 112 C UNK 0 -3.329 4.876 6.305 0.00 0.00 C+0 HETATM 113 C UNK 0 -2.883 5.563 5.159 0.00 0.00 C+0 HETATM 114 C UNK 0 -5.343 3.597 1.386 0.00 0.00 C+0 HETATM 115 O UNK 0 -6.238 4.344 0.805 0.00 0.00 O+0 HETATM 116 N UNK 0 -5.692 2.279 1.546 0.00 0.00 N+0 HETATM 117 C UNK 0 -6.021 1.397 2.652 0.00 0.00 C+0 HETATM 118 C UNK 0 -6.414 2.025 3.916 0.00 0.00 C+0 HETATM 119 C UNK 0 -7.631 2.874 3.697 0.00 0.00 C+0 HETATM 120 O UNK 0 -8.073 3.640 4.577 0.00 0.00 O+0 HETATM 121 O UNK 0 -8.277 2.806 2.489 0.00 0.00 O+0 HETATM 122 C UNK 0 -5.089 0.240 2.701 0.00 0.00 C+0 HETATM 123 O UNK 0 -4.519 0.077 1.516 0.00 0.00 O+0 HETATM 124 N UNK 0 -4.688 -0.664 3.617 0.00 0.00 N+0 HETATM 125 C UNK 0 -3.844 -0.705 4.802 0.00 0.00 C+0 HETATM 126 C UNK 0 -4.800 -0.808 5.971 0.00 0.00 C+0 HETATM 127 C UNK 0 -4.212 -0.933 7.297 0.00 0.00 C+0 HETATM 128 C UNK 0 -3.883 -2.190 7.799 0.00 0.00 C+0 HETATM 129 C UNK 0 -3.368 -2.335 9.057 0.00 0.00 C+0 HETATM 130 C UNK 0 -3.146 -1.238 9.890 0.00 0.00 C+0 HETATM 131 O UNK 0 -2.630 -1.376 11.152 0.00 0.00 O+0 HETATM 132 C UNK 0 -3.460 0.019 9.412 0.00 0.00 C+0 HETATM 133 C UNK 0 -3.986 0.126 8.123 0.00 0.00 C+0 HETATM 134 C UNK 0 -2.873 0.373 4.919 0.00 0.00 C+0 HETATM 135 O UNK 0 -3.446 1.467 5.363 0.00 0.00 O+0 HETATM 136 N UNK 0 -1.521 0.551 4.677 0.00 0.00 N+0 HETATM 137 C UNK 0 -0.311 0.398 5.403 0.00 0.00 C+0 HETATM 138 C UNK 0 -0.244 -0.683 6.455 0.00 0.00 C+0 HETATM 139 C UNK 0 -0.367 -2.067 5.841 0.00 0.00 C+0 HETATM 140 C UNK 0 -0.313 -3.172 6.855 0.00 0.00 C+0 HETATM 141 N UNK 0 -0.440 -4.440 6.130 0.00 0.00 N+0 HETATM 142 C UNK 0 -0.412 -5.685 6.773 0.00 0.00 C+0 HETATM 143 N UNK 0 -1.316 -6.546 6.647 0.00 0.00 N+0 HETATM 144 N UNK 0 0.708 -5.985 7.623 0.00 0.00 N+0 HETATM 145 C UNK 0 0.201 1.663 5.976 0.00 0.00 C+0 HETATM 146 O UNK 0 -0.258 1.924 7.109 0.00 0.00 O+0 HETATM 147 N UNK 0 1.122 2.554 5.374 0.00 0.00 N+0 HETATM 148 C UNK 0 4.090 -1.002 -6.148 0.00 0.00 C+0 HETATM 149 C UNK 0 2.870 -0.908 -6.997 0.00 0.00 C+0 HETATM 150 O UNK 0 5.229 -0.718 -6.935 0.00 0.00 O+0 HETATM 151 C UNK 0 6.031 -9.265 -7.871 0.00 0.00 C+0 HETATM 152 O UNK 0 6.578 -9.041 -8.972 0.00 0.00 O+0 HETATM 153 O UNK 0 5.734 -10.594 -7.566 0.00 0.00 O+0 HETATM 154 H UNK 0 7.798 -8.039 -3.431 0.00 0.00 H+0 HETATM 155 H UNK 0 9.427 -8.145 -4.169 0.00 0.00 H+0 HETATM 156 H UNK 0 8.374 -9.640 -3.981 0.00 0.00 H+0 HETATM 157 H UNK 0 8.153 -7.375 -5.966 0.00 0.00 H+0 HETATM 158 H UNK 0 8.167 -9.112 -6.295 0.00 0.00 H+0 HETATM 159 H UNK 0 5.909 -7.656 -4.813 0.00 0.00 H+0 HETATM 160 H UNK 0 5.868 -9.741 -3.888 0.00 0.00 H+0 HETATM 161 H UNK 0 4.843 -10.015 -5.335 0.00 0.00 H+0 HETATM 162 H UNK 0 6.567 -10.555 -5.344 0.00 0.00 H+0 HETATM 163 H UNK 0 4.596 -8.135 -6.768 0.00 0.00 H+0 HETATM 164 H UNK 0 7.103 -6.798 -7.714 0.00 0.00 H+0 HETATM 165 H UNK 0 6.791 -4.513 -7.844 0.00 0.00 H+0 HETATM 166 H UNK 0 5.817 -3.482 -10.001 0.00 0.00 H+0 HETATM 167 H UNK 0 6.256 -5.191 -10.105 0.00 0.00 H+0 HETATM 168 H UNK 0 4.397 -6.828 -10.039 0.00 0.00 H+0 HETATM 169 H UNK 0 2.034 -7.340 -10.579 0.00 0.00 H+0 HETATM 170 H UNK 0 0.429 -5.470 -10.825 0.00 0.00 H+0 HETATM 171 H UNK 0 1.265 -3.157 -10.591 0.00 0.00 H+0 HETATM 172 H UNK 0 3.549 -2.694 -10.091 0.00 0.00 H+0 HETATM 173 H UNK 0 4.678 -2.623 -8.066 0.00 0.00 H+0 HETATM 174 H UNK 0 5.057 -2.003 -4.518 0.00 0.00 H+0 HETATM 175 H UNK 0 2.549 -1.791 -4.231 0.00 0.00 H+0 HETATM 176 H UNK 0 1.328 -3.630 -2.547 0.00 0.00 H+0 HETATM 177 H UNK 0 0.400 -3.161 -4.654 0.00 0.00 H+0 HETATM 178 H UNK 0 0.679 -4.818 -5.210 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.558 -2.655 -2.876 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.730 -4.008 -2.286 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.478 -6.435 -3.091 0.00 0.00 H+0 HETATM 182 H UNK 0 2.814 -6.003 -3.439 0.00 0.00 H+0 HETATM 183 H UNK 0 1.967 -8.580 -2.852 0.00 0.00 H+0 HETATM 184 H UNK 0 2.326 -8.303 -1.079 0.00 0.00 H+0 HETATM 185 H UNK 0 4.016 -7.678 -3.359 0.00 0.00 H+0 HETATM 186 H UNK 0 6.181 -6.026 -1.804 0.00 0.00 H+0 HETATM 187 H UNK 0 5.196 -4.722 -2.464 0.00 0.00 H+0 HETATM 188 H UNK 0 6.249 -4.929 0.187 0.00 0.00 H+0 HETATM 189 H UNK 0 4.980 -2.395 1.563 0.00 0.00 H+0 HETATM 190 H UNK 0 2.856 -4.503 2.283 0.00 0.00 H+0 HETATM 191 H UNK 0 3.625 -3.226 3.310 0.00 0.00 H+0 HETATM 192 H UNK 0 5.978 -3.144 3.769 0.00 0.00 H+0 HETATM 193 H UNK 0 7.935 -4.499 4.346 0.00 0.00 H+0 HETATM 194 H UNK 0 8.002 -6.927 3.721 0.00 0.00 H+0 HETATM 195 H UNK 0 6.138 -7.904 2.478 0.00 0.00 H+0 HETATM 196 H UNK 0 4.159 -6.552 1.901 0.00 0.00 H+0 HETATM 197 H UNK 0 2.486 -2.365 0.101 0.00 0.00 H+0 HETATM 198 H UNK 0 2.056 0.330 0.383 0.00 0.00 H+0 HETATM 199 H UNK 0 0.692 -1.472 -0.100 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.322 -0.065 0.404 0.00 0.00 H+0 HETATM 201 H UNK 0 -0.797 -1.229 2.629 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.745 -3.394 1.190 0.00 0.00 H+0 HETATM 203 H UNK 0 -2.487 -1.704 1.172 0.00 0.00 H+0 HETATM 204 H UNK 0 -1.373 -2.221 -0.113 0.00 0.00 H+0 HETATM 205 H UNK 0 -0.285 -3.607 2.832 0.00 0.00 H+0 HETATM 206 H UNK 0 1.223 -2.699 2.874 0.00 0.00 H+0 HETATM 207 H UNK 0 0.712 -3.565 1.376 0.00 0.00 H+0 HETATM 208 H UNK 0 0.298 1.388 1.842 0.00 0.00 H+0 HETATM 209 H UNK 0 2.280 3.429 3.877 0.00 0.00 H+0 HETATM 210 H UNK 0 0.220 3.292 2.146 0.00 0.00 H+0 HETATM 211 H UNK 0 -0.629 3.609 3.762 0.00 0.00 H+0 HETATM 212 H UNK 0 1.997 6.342 2.026 0.00 0.00 H+0 HETATM 213 H UNK 0 -0.712 5.636 0.983 0.00 0.00 H+0 HETATM 214 H UNK 0 0.822 5.949 0.051 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.193 9.155 1.904 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.705 10.115 -0.152 0.00 0.00 H+0 HETATM 217 H UNK 0 -3.579 8.410 1.489 0.00 0.00 H+0 HETATM 218 H UNK 0 -3.107 10.084 1.438 0.00 0.00 H+0 HETATM 219 H UNK 0 -5.522 7.678 0.222 0.00 0.00 H+0 HETATM 220 H UNK 0 -7.574 8.311 -0.772 0.00 0.00 H+0 HETATM 221 H UNK 0 -8.977 9.985 -1.780 0.00 0.00 H+0 HETATM 222 H UNK 0 -6.201 12.280 -1.280 0.00 0.00 H+0 HETATM 223 H UNK 0 -4.040 11.668 -0.288 0.00 0.00 H+0 HETATM 224 H UNK 0 -1.571 9.396 -3.901 0.00 0.00 H+0 HETATM 225 H UNK 0 -2.405 8.021 -4.621 0.00 0.00 H+0 HETATM 226 H UNK 0 -3.914 10.188 -3.075 0.00 0.00 H+0 HETATM 227 H UNK 0 -4.007 9.831 -4.891 0.00 0.00 H+0 HETATM 228 H UNK 0 -5.488 8.399 -2.959 0.00 0.00 H+0 HETATM 229 H UNK 0 -5.017 7.804 -4.548 0.00 0.00 H+0 HETATM 230 H UNK 0 -3.215 6.726 -3.910 0.00 0.00 H+0 HETATM 231 H UNK 0 -4.562 4.300 -1.349 0.00 0.00 H+0 HETATM 232 H UNK 0 -2.028 5.599 -0.994 0.00 0.00 H+0 HETATM 233 H UNK 0 -2.282 3.273 -2.914 0.00 0.00 H+0 HETATM 234 H UNK 0 -1.964 4.911 -3.381 0.00 0.00 H+0 HETATM 235 H UNK 0 0.613 5.840 -2.640 0.00 0.00 H+0 HETATM 236 H UNK 0 2.852 4.692 -2.510 0.00 0.00 H+0 HETATM 237 H UNK 0 3.710 2.117 -2.391 0.00 0.00 H+0 HETATM 238 H UNK 0 2.963 -0.194 -2.432 0.00 0.00 H+0 HETATM 239 H UNK 0 0.551 -0.726 -2.423 0.00 0.00 H+0 HETATM 240 H UNK 0 -1.161 1.136 -2.491 0.00 0.00 H+0 HETATM 241 H UNK 0 -2.149 3.680 1.919 0.00 0.00 H+0 HETATM 242 H UNK 0 -4.198 5.422 1.429 0.00 0.00 H+0 HETATM 243 H UNK 0 -3.766 3.511 3.721 0.00 0.00 H+0 HETATM 244 H UNK 0 -5.115 4.791 3.584 0.00 0.00 H+0 HETATM 245 H UNK 0 -2.465 6.505 2.107 0.00 0.00 H+0 HETATM 246 H UNK 0 -1.087 7.887 3.851 0.00 0.00 H+0 HETATM 247 H UNK 0 -0.836 7.792 6.618 0.00 0.00 H+0 HETATM 248 H UNK 0 -1.654 6.529 8.646 0.00 0.00 H+0 HETATM 249 H UNK 0 -3.255 4.692 8.421 0.00 0.00 H+0 HETATM 250 H UNK 0 -4.026 4.069 6.143 0.00 0.00 H+0 HETATM 251 H UNK 0 -5.757 1.723 0.586 0.00 0.00 H+0 HETATM 252 H UNK 0 -7.056 0.899 2.349 0.00 0.00 H+0 HETATM 253 H UNK 0 -6.884 1.219 4.625 0.00 0.00 H+0 HETATM 254 H UNK 0 -5.740 2.584 4.514 0.00 0.00 H+0 HETATM 255 H UNK 0 -9.235 3.149 2.386 0.00 0.00 H+0 HETATM 256 H UNK 0 -5.067 -1.696 3.462 0.00 0.00 H+0 HETATM 257 H UNK 0 -3.281 -1.672 4.861 0.00 0.00 H+0 HETATM 258 H UNK 0 -5.373 0.170 5.999 0.00 0.00 H+0 HETATM 259 H UNK 0 -5.535 -1.633 5.834 0.00 0.00 H+0 HETATM 260 H UNK 0 -4.068 -3.033 7.148 0.00 0.00 H+0 HETATM 261 H UNK 0 -3.106 -3.293 9.481 0.00 0.00 H+0 HETATM 262 H UNK 0 -1.630 -1.363 11.303 0.00 0.00 H+0 HETATM 263 H UNK 0 -3.308 0.899 10.010 0.00 0.00 H+0 HETATM 264 H UNK 0 -4.217 1.157 7.840 0.00 0.00 H+0 HETATM 265 H UNK 0 -1.341 0.941 3.655 0.00 0.00 H+0 HETATM 266 H UNK 0 0.449 0.050 4.604 0.00 0.00 H+0 HETATM 267 H UNK 0 -0.984 -0.535 7.270 0.00 0.00 H+0 HETATM 268 H UNK 0 0.737 -0.679 6.990 0.00 0.00 H+0 HETATM 269 H UNK 0 -1.193 -2.147 5.154 0.00 0.00 H+0 HETATM 270 H UNK 0 0.548 -2.242 5.170 0.00 0.00 H+0 HETATM 271 H UNK 0 -1.141 -3.146 7.570 0.00 0.00 H+0 HETATM 272 H UNK 0 0.627 -3.203 7.411 0.00 0.00 H+0 HETATM 273 H UNK 0 -0.560 -4.477 5.072 0.00 0.00 H+0 HETATM 274 H UNK 0 -2.155 -6.316 6.012 0.00 0.00 H+0 HETATM 275 H UNK 0 1.686 -6.003 7.242 0.00 0.00 H+0 HETATM 276 H UNK 0 0.599 -6.212 8.630 0.00 0.00 H+0 HETATM 277 H UNK 0 1.716 3.090 6.051 0.00 0.00 H+0 HETATM 278 H UNK 0 4.028 -0.130 -5.415 0.00 0.00 H+0 HETATM 279 H UNK 0 2.581 -1.835 -7.511 0.00 0.00 H+0 HETATM 280 H UNK 0 3.074 -0.141 -7.801 0.00 0.00 H+0 HETATM 281 H UNK 0 2.033 -0.485 -6.396 0.00 0.00 H+0 HETATM 282 H UNK 0 6.033 -0.951 -6.392 0.00 0.00 H+0 HETATM 283 H UNK 0 4.874 -10.947 -8.017 0.00 0.00 H+0 CONECT 1 2 154 155 156 CONECT 2 1 3 157 158 CONECT 3 2 4 5 159 CONECT 4 3 160 161 162 CONECT 5 3 6 151 163 CONECT 6 5 7 164 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 165 CONECT 10 9 11 166 167 CONECT 11 10 12 16 CONECT 12 11 13 168 CONECT 13 12 14 169 CONECT 14 13 15 170 CONECT 15 14 16 171 CONECT 16 15 11 172 CONECT 17 9 18 173 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 148 174 CONECT 21 20 22 175 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 31 176 CONECT 25 24 26 177 178 CONECT 26 25 27 30 CONECT 27 26 28 179 CONECT 28 27 29 180 CONECT 29 28 30 181 CONECT 30 29 26 CONECT 31 24 32 182 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 183 184 CONECT 35 34 36 185 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 186 187 CONECT 39 38 40 188 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 50 189 CONECT 43 42 44 190 191 CONECT 44 43 45 49 CONECT 45 44 46 192 CONECT 46 45 47 193 CONECT 47 46 48 194 CONECT 48 47 49 195 CONECT 49 48 44 196 CONECT 50 42 51 197 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 58 198 CONECT 54 53 55 199 200 CONECT 55 54 56 57 201 CONECT 56 55 202 203 204 CONECT 57 55 205 206 207 CONECT 58 53 59 208 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 147 209 CONECT 62 61 63 210 211 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 212 CONECT 66 65 67 213 214 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 215 CONECT 70 69 71 79 216 CONECT 71 70 72 217 218 CONECT 72 71 73 78 CONECT 73 72 74 219 CONECT 74 73 75 220 CONECT 75 74 76 77 CONECT 76 75 221 CONECT 77 75 78 222 CONECT 78 77 72 223 CONECT 79 70 80 81 CONECT 80 79 CONECT 81 79 82 85 CONECT 82 81 83 224 225 CONECT 83 82 84 226 227 CONECT 84 83 85 228 229 CONECT 85 84 86 81 230 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 231 CONECT 89 88 90 100 232 CONECT 90 89 91 233 234 CONECT 91 90 92 99 CONECT 92 91 93 235 CONECT 93 92 94 236 CONECT 94 93 95 99 CONECT 95 94 96 237 CONECT 96 95 97 238 CONECT 97 96 98 239 CONECT 98 97 99 240 CONECT 99 98 91 94 CONECT 100 89 101 102 CONECT 101 100 CONECT 102 100 103 241 CONECT 103 102 104 114 242 CONECT 104 103 105 243 244 CONECT 105 104 106 113 CONECT 106 105 107 245 CONECT 107 106 108 246 CONECT 108 107 109 113 CONECT 109 108 110 247 CONECT 110 109 111 248 CONECT 111 110 112 249 CONECT 112 111 113 250 CONECT 113 112 105 108 CONECT 114 103 115 116 CONECT 115 114 CONECT 116 114 117 251 CONECT 117 116 118 122 252 CONECT 118 117 119 253 254 CONECT 119 118 120 121 CONECT 120 119 CONECT 121 119 255 CONECT 122 117 123 124 CONECT 123 122 CONECT 124 122 125 256 CONECT 125 124 126 134 257 CONECT 126 125 127 258 259 CONECT 127 126 128 133 CONECT 128 127 129 260 CONECT 129 128 130 261 CONECT 130 129 131 132 CONECT 131 130 262 CONECT 132 130 133 263 CONECT 133 132 127 264 CONECT 134 125 135 136 CONECT 135 134 CONECT 136 134 137 265 CONECT 137 136 138 145 266 CONECT 138 137 139 267 268 CONECT 139 138 140 269 270 CONECT 140 139 141 271 272 CONECT 141 140 142 273 CONECT 142 141 143 144 CONECT 143 142 274 CONECT 144 142 275 276 CONECT 145 137 146 147 CONECT 146 145 CONECT 147 145 61 277 CONECT 148 20 149 150 278 CONECT 149 148 279 280 281 CONECT 150 148 282 CONECT 151 5 152 153 CONECT 152 151 CONECT 153 151 283 CONECT 154 1 CONECT 155 1 CONECT 156 1 CONECT 157 2 CONECT 158 2 CONECT 159 3 CONECT 160 4 CONECT 161 4 CONECT 162 4 CONECT 163 5 CONECT 164 6 CONECT 165 9 CONECT 166 10 CONECT 167 10 CONECT 168 12 CONECT 169 13 CONECT 170 14 CONECT 171 15 CONECT 172 16 CONECT 173 17 CONECT 174 20 CONECT 175 21 CONECT 176 24 CONECT 177 25 CONECT 178 25 CONECT 179 27 CONECT 180 28 CONECT 181 29 CONECT 182 31 CONECT 183 34 CONECT 184 34 CONECT 185 35 CONECT 186 38 CONECT 187 38 CONECT 188 39 CONECT 189 42 CONECT 190 43 CONECT 191 43 CONECT 192 45 CONECT 193 46 CONECT 194 47 CONECT 195 48 CONECT 196 49 CONECT 197 50 CONECT 198 53 CONECT 199 54 CONECT 200 54 CONECT 201 55 CONECT 202 56 CONECT 203 56 CONECT 204 56 CONECT 205 57 CONECT 206 57 CONECT 207 57 CONECT 208 58 CONECT 209 61 CONECT 210 62 CONECT 211 62 CONECT 212 65 CONECT 213 66 CONECT 214 66 CONECT 215 69 CONECT 216 70 CONECT 217 71 CONECT 218 71 CONECT 219 73 CONECT 220 74 CONECT 221 76 CONECT 222 77 CONECT 223 78 CONECT 224 82 CONECT 225 82 CONECT 226 83 CONECT 227 83 CONECT 228 84 CONECT 229 84 CONECT 230 85 CONECT 231 88 CONECT 232 89 CONECT 233 90 CONECT 234 90 CONECT 235 92 CONECT 236 93 CONECT 237 95 CONECT 238 96 CONECT 239 97 CONECT 240 98 CONECT 241 102 CONECT 242 103 CONECT 243 104 CONECT 244 104 CONECT 245 106 CONECT 246 107 CONECT 247 109 CONECT 248 110 CONECT 249 111 CONECT 250 112 CONECT 251 116 CONECT 252 117 CONECT 253 118 CONECT 254 118 CONECT 255 121 CONECT 256 124 CONECT 257 125 CONECT 258 126 CONECT 259 126 CONECT 260 128 CONECT 261 129 CONECT 262 131 CONECT 263 132 CONECT 264 133 CONECT 265 136 CONECT 266 137 CONECT 267 138 CONECT 268 138 CONECT 269 139 CONECT 270 139 CONECT 271 140 CONECT 272 140 CONECT 273 141 CONECT 274 143 CONECT 275 144 CONECT 276 144 CONECT 277 147 CONECT 278 148 CONECT 279 149 CONECT 280 149 CONECT 281 149 CONECT 282 150 CONECT 283 153 MASTER 0 0 0 0 0 0 0 0 283 0 586 0 END SMILES for NP0007246 (Propeptin-2)[H]OC(=O)C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])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)O[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])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C([H])=N1)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12 INCHI for NP0007246 (Propeptin-2)InChI=1S/C105H130N24O24/c1-6-57(4)89(104(152)153)127-99(147)76(41-60-21-11-8-12-22-60)126-102(150)90(58(5)130)128-100(148)79(46-65-51-108-55-115-65)116-86(135)54-113-85(134)52-114-91(139)74(40-59-19-9-7-10-20-59)120-93(141)73(39-56(2)3)119-97(145)80-47-84(133)112-53-87(136)117-82(43-62-31-35-67(132)36-32-62)103(151)129-38-18-28-83(129)101(149)125-78(45-64-50-111-71-26-16-14-24-69(64)71)96(144)122-77(44-63-49-110-70-25-15-13-23-68(63)70)95(143)124-81(48-88(137)138)98(146)121-75(42-61-29-33-66(131)34-30-61)94(142)118-72(92(140)123-80)27-17-37-109-105(106)107/h7-16,19-26,29-36,49-51,55-58,72-83,89-90,110-111,130-132H,6,17-18,27-28,37-48,52-54H2,1-5H3,(H,108,115)(H,112,133)(H,113,134)(H,114,139)(H,116,135)(H,117,136)(H,118,142)(H,119,145)(H,120,141)(H,121,146)(H,122,144)(H,123,140)(H,124,143)(H,125,149)(H,126,150)(H,127,147)(H,128,148)(H,137,138)(H,152,153)(H4,106,107,109)/t57-,58-,72+,73+,74-,75+,76+,77+,78+,79+,80+,81+,82+,83+,89+,90+/m0/s1 3D Structure for NP0007246 (Propeptin-2) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C105H130N24O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 2112.3390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 2110.96898 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3S)-2-[(2R)-2-[(2R,3S)-2-[(2R)-2-(2-{2-[(2S)-2-[(2R)-2-{[(3R,6R,9R,12R,15R,30aR)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-12,25-bis[(4-hydroxyphenyl)methyl]-3,6-bis[(1H-indol-3-yl)methyl]-1,4,7,10,13,16,20,23,26-nonaoxo-triacontahydropyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl]formamido}-4-methylpentanamido]-3-phenylpropanamido]acetamido}acetamido)-3-(1H-imidazol-4-yl)propanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3S)-2-[(2R)-2-[(2R,3S)-2-[(2R)-2-(2-{2-[(2S)-2-[(2R)-2-{[(3R,6R,9R,12R,15R,30aR)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-12,25-bis[(4-hydroxyphenyl)methyl]-3,6-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[1,2-g]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-18-yl]formamido}-4-methylpentanamido]-3-phenylpropanamido]acetamido}acetamido)-3-(1H-imidazol-4-yl)propanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(=O)C(CC1=CNC=N1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C1CC(=O)NCC(=O)NC(CC2=CC=C(O)C=C2)C(=O)N2CCCC2C(=O)NC(CC2=CNC3=CC=CC=C23)C(=O)NC(CC2=CNC3=CC=CC=C23)C(=O)NC(CC(O)=O)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NC(CCCNC(N)=N)C(=O)N1)C(C)O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C105H130N24O24/c1-6-57(4)89(104(152)153)127-99(147)76(41-60-21-11-8-12-22-60)126-102(150)90(58(5)130)128-100(148)79(46-65-51-108-55-115-65)116-86(135)54-113-85(134)52-114-91(139)74(40-59-19-9-7-10-20-59)120-93(141)73(39-56(2)3)119-97(145)80-47-84(133)112-53-87(136)117-82(43-62-31-35-67(132)36-32-62)103(151)129-38-18-28-83(129)101(149)125-78(45-64-50-111-71-26-16-14-24-69(64)71)96(144)122-77(44-63-49-110-70-25-15-13-23-68(63)70)95(143)124-81(48-88(137)138)98(146)121-75(42-61-29-33-66(131)34-30-61)94(142)118-72(92(140)123-80)27-17-37-109-105(106)107/h7-16,19-26,29-36,49-51,55-58,72-83,89-90,110-111,130-132H,6,17-18,27-28,37-48,52-54H2,1-5H3,(H,108,115)(H,112,133)(H,113,134)(H,114,139)(H,116,135)(H,117,136)(H,118,142)(H,119,145)(H,120,141)(H,121,146)(H,122,144)(H,123,140)(H,124,143)(H,125,149)(H,126,150)(H,127,147)(H,128,148)(H,137,138)(H,152,153)(H4,106,107,109) | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PJLAJTRQRNGCQF-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as 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 heteropolycyclic 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 | NPA003883 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443964 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 73409049 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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