Showing NP-Card for Curvopeptin-4 (NP0011022)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 20:49:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:07:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011022 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Curvopeptin-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Curvopeptin-4 is found in Thermomonospora curvata. It was first documented in 2002 (PMID: 28267306). 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-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: 22907786) (PMID: 26389440) (PMID: 26389428) (PMID: 26389376). | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011022 (Curvopeptin-4)Mrv1652307012121353D 337340 0 0 0 0 999 V2000 2.6487 1.6308 7.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 1.6539 6.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7779 0.4422 5.6844 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 -0.1394 4.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4415 -0.3743 3.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 -0.5078 3.9730 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0205 -1.9563 3.7966 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 -2.8299 4.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -2.3603 5.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 -4.3241 4.4556 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3832 -4.7631 3.5167 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4857 -6.2226 3.2036 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6012 -6.3574 2.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0304 -7.0416 4.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -4.9658 5.7273 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 -6.0995 6.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1108 -6.6584 5.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 -6.6809 7.4128 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7776 -6.2549 8.0255 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9336 -6.7988 7.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9807 -7.6347 6.4244 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1980 -6.3245 7.7641 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 -8.1316 7.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4023 -8.9680 8.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0922 -8.4193 9.5883 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 -10.4492 8.4181 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9611 -10.9506 7.1838 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0833 -12.3723 6.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 -13.1877 7.8674 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 -12.8980 5.6820 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9608 -11.8037 4.7627 N 0 0 2 0 0 0 0 0 0 0 0 0 1.7202 0.1536 2.6898 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0788 0.1498 1.5074 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4794 1.8228 1.0252 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6119 1.9360 -0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6327 2.9923 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5314 2.5758 -1.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 4.3753 -0.7957 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 5.3879 -1.1568 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7728 5.6278 -2.6179 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9556 6.0618 -3.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1271 5.8030 -3.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 6.9309 -4.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5721 5.3015 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 4.3918 0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 6.2719 -0.7298 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 6.3406 -0.1040 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8625 7.8052 0.3183 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7067 8.1646 1.2498 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7560 9.5799 1.7250 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4406 9.9242 2.5966 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3572 11.3093 3.0405 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.7051 6.0359 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 5.3901 -2.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 6.3559 -1.1299 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9288 5.9492 -2.2410 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5533 7.0903 -2.9654 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5666 7.9934 -3.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0928 7.7231 -4.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 8.5563 -5.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7126 9.6782 -4.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 9.9548 -3.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1174 9.1051 -2.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8617 4.9265 -1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8304 4.6357 -0.4898 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7955 4.2335 -2.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9203 4.5567 -3.8012 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5713 3.1629 -2.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5345 2.3791 -2.7854 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8752 1.1079 -3.3197 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5527 1.1507 -5.0852 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7402 1.0975 -5.3176 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3929 0.6525 -6.7358 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9883 1.0184 -7.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5398 0.6627 -8.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0673 1.7435 -6.1278 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9786 0.8862 -5.4952 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1458 0.2759 -6.5559 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0156 -0.5996 -6.1411 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6281 -1.0710 -7.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 0.0087 -5.3127 C 0 0 0 0 0 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0 0 0 0 0 0 -7.2630 -4.0258 -1.6039 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 -3.5212 -0.6902 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5647 -4.3522 0.5522 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7224 -3.9821 1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9311 -4.3250 0.7737 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6282 -2.1507 -0.5192 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8518 -0.9768 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 -0.2011 -1.5701 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9046 -0.4528 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -0.2815 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1892 -0.0776 1.7957 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3590 0.3537 2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4905 1.5733 2.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6126 -0.3876 2.7072 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5194 -0.6213 4.2306 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3768 -1.3615 4.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2036 -0.7322 5.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1211 -1.4618 5.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 -2.8157 5.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3282 -3.4695 5.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 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1 0 164335 1 0 164336 1 0 165337 1 0 M END 3D SDF for NP0011022 (Curvopeptin-4)Mrv1652307012121353D 337340 0 0 0 0 999 V2000 2.6487 1.6308 7.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 1.6539 6.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7779 0.4422 5.6844 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 -0.1394 4.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4415 -0.3743 3.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 -0.5078 3.9730 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0205 -1.9563 3.7966 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 -2.8299 4.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -2.3603 5.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 -4.3241 4.4556 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3832 -4.7631 3.5167 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4857 -6.2226 3.2036 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6012 -6.3574 2.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0304 -7.0416 4.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -4.9658 5.7273 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 -6.0995 6.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1108 -6.6584 5.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 -6.6809 7.4128 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7776 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0 0 0 1.7728 5.6278 -2.6179 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9556 6.0618 -3.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1271 5.8030 -3.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 6.9309 -4.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5721 5.3015 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 4.3918 0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 6.2719 -0.7298 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 6.3406 -0.1040 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8625 7.8052 0.3183 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7067 8.1646 1.2498 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7560 9.5799 1.7250 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4406 9.9242 2.5966 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3572 11.3093 3.0405 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.7051 6.0359 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 5.3901 -2.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 6.3559 -1.1299 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9288 5.9492 -2.2410 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5533 7.0903 -2.9654 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5666 7.9934 -3.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0928 7.7231 -4.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 8.5563 -5.4416 C 0 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> <INCHI_IDENTIFIER> InChI=1S/C111H170N24O30S2/c1-54(2)35-69(111(164)165)44-85(137)81-50-166-52-83(107(160)120-64(18)95(148)126-78(43-68-31-25-22-26-32-68)98(151)118-65(19)96(149)135-90(66(20)136)109(162)131-73(37-56(5)6)99(152)121-70(48-114-81)36-55(3)4)134-110(163)91(144)72(42-67-29-23-21-24-30-67)124-97(150)71(33-27-28-34-112)123-105(158)80(46-89(142)143)130-108(161)84-53-167-51-82(132-102(155)77(41-60(13)14)129-104(157)79(45-88(140)141)122-87(139)49-115-86(138)47-113)106(159)119-62(16)93(146)116-61(15)92(145)117-63(17)94(147)125-74(38-57(7)8)100(153)127-75(39-58(9)10)101(154)128-76(40-59(11)12)103(156)133-84/h21-26,29-32,54-61,64,66,69-84,90,114,136H,16-17,19,27-28,33-53,112-113H2,1-15,18,20H3,(H,115,138)(H,116,146)(H,117,145)(H,118,151)(H,119,159)(H,120,160)(H,121,152)(H,122,139)(H,123,158)(H,124,150)(H,125,147)(H,126,148)(H,127,153)(H,128,154)(H,129,157)(H,130,161)(H,131,162)(H,132,155)(H,133,156)(H,134,163)(H,135,149)(H,140,141)(H,142,143)(H,164,165)/t61-,64+,66+,69+,70+,71-,72+,73+,74+,75-,76+,77+,78+,79+,80-,81-,82+,83-,84+,90-/m0/s1 > <INCHI_KEY> NHQNFPXMNAJIFJ-UHFFFAOYSA-N > <FORMULA> C111H170N24O30S2 > <MOLECULAR_WEIGHT> 2384.84 > <EXACT_MASS> 2383.195612518 > <JCHEM_ACCEPTOR_COUNT> 33 > <JCHEM_ATOM_COUNT> 337 > <JCHEM_AVERAGE_POLARIZABILITY> 247.54108238412886 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 28 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-{2-[(3R,6R,9R,12S,18R,21R,24R)-24-[(3R)-3-[(2S)-6-amino-2-[(2S)-2-{[(3S,6R,9S,12R,18S,24S)-24-[(2R)-2-[(2R)-2-[2-(2-aminoacetamido)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> -9.760645886351943 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 3.7801092148692 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.263745477129998 > <JCHEM_PKA_STRONGEST_BASIC> 9.994672895591957 > <JCHEM_POLAR_SURFACE_AREA> 841.44 > <JCHEM_REFRACTIVITY> 609.6215000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 48 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-{2-[(3R,6R,9R,12S,18R,21R,24R)-24-[(3R)-3-[(2S)-6-amino-2-[(2S)-2-{[(3S,6R,9S,12R,18S,24S)-24-[(2R)-2-[(2R)-2-[2-(2-aminoacetamido)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 NP0011022 (Curvopeptin-4)RDKit 3D 337340 0 0 0 0 0 0 0 0999 V2000 2.6487 1.6308 7.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 1.6539 6.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7779 0.4422 5.6844 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 -0.1394 4.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4415 -0.3743 3.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 -0.5078 3.9730 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0205 -1.9563 3.7966 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 -2.8299 4.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -2.3603 5.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 -4.3241 4.4556 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3832 -4.7631 3.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 -6.2226 3.2036 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6012 -6.3574 2.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0304 -7.0416 4.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -4.9658 5.7273 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 -6.0995 6.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1108 -6.6584 5.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 -6.6809 7.4128 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7776 -6.2549 8.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 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for NP0011022 (Curvopeptin-4)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 2.649 1.631 7.439 0.00 0.00 C+0 HETATM 2 C UNK 0 3.255 1.654 6.234 0.00 0.00 C+0 HETATM 3 N UNK 0 3.778 0.442 5.684 0.00 0.00 N+0 HETATM 4 C UNK 0 3.486 -0.139 4.438 0.00 0.00 C+0 HETATM 5 O UNK 0 4.441 -0.374 3.646 0.00 0.00 O+0 HETATM 6 C UNK 0 2.120 -0.508 3.973 0.00 0.00 C+0 HETATM 7 N UNK 0 2.021 -1.956 3.797 0.00 0.00 N+0 HETATM 8 C UNK 0 1.386 -2.830 4.696 0.00 0.00 C+0 HETATM 9 O UNK 0 0.853 -2.360 5.724 0.00 0.00 O+0 HETATM 10 C UNK 0 1.342 -4.324 4.456 0.00 0.00 C+0 HETATM 11 C UNK 0 2.383 -4.763 3.517 0.00 0.00 C+0 HETATM 12 C UNK 0 2.486 -6.223 3.204 0.00 0.00 C+0 HETATM 13 C UNK 0 3.601 -6.357 2.112 0.00 0.00 C+0 HETATM 14 C UNK 0 3.030 -7.042 4.364 0.00 0.00 C+0 HETATM 15 N UNK 0 1.326 -4.966 5.727 0.00 0.00 N+0 HETATM 16 C UNK 0 0.593 -6.099 6.076 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.111 -6.658 5.169 0.00 0.00 O+0 HETATM 18 C UNK 0 0.580 -6.681 7.413 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.778 -6.255 8.025 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.934 -6.799 7.343 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.981 -7.635 6.424 0.00 0.00 O+0 HETATM 22 O UNK 0 -3.198 -6.324 7.764 0.00 0.00 O+0 HETATM 23 N UNK 0 0.621 -8.132 7.386 0.00 0.00 N+0 HETATM 24 C UNK 0 0.402 -8.968 8.455 0.00 0.00 C+0 HETATM 25 O UNK 0 0.092 -8.419 9.588 0.00 0.00 O+0 HETATM 26 C UNK 0 0.494 -10.449 8.418 0.00 0.00 C+0 HETATM 27 N UNK 0 0.961 -10.951 7.184 0.00 0.00 N+0 HETATM 28 C UNK 0 1.083 -12.372 6.952 0.00 0.00 C+0 HETATM 29 O UNK 0 0.745 -13.188 7.867 0.00 0.00 O+0 HETATM 30 C UNK 0 1.602 -12.898 5.682 0.00 0.00 C+0 HETATM 31 N UNK 0 1.961 -11.804 4.763 0.00 0.00 N+0 HETATM 32 C UNK 0 1.720 0.154 2.690 0.00 0.00 C+0 HETATM 33 S UNK 0 3.079 0.150 1.507 0.00 0.00 S+0 HETATM 34 C UNK 0 3.479 1.823 1.025 0.00 0.00 C+0 HETATM 35 C UNK 0 3.612 1.936 -0.505 0.00 0.00 C+0 HETATM 36 C UNK 0 2.633 2.992 -0.909 0.00 0.00 C+0 HETATM 37 O UNK 0 1.531 2.576 -1.393 0.00 0.00 O+0 HETATM 38 N UNK 0 2.829 4.375 -0.796 0.00 0.00 N+0 HETATM 39 C UNK 0 1.902 5.388 -1.157 0.00 0.00 C+0 HETATM 40 C UNK 0 1.773 5.628 -2.618 0.00 0.00 C+0 HETATM 41 C UNK 0 2.956 6.062 -3.286 0.00 0.00 C+0 HETATM 42 O UNK 0 4.127 5.803 -3.041 0.00 0.00 O+0 HETATM 43 O UNK 0 2.783 6.931 -4.404 0.00 0.00 O+0 HETATM 44 C UNK 0 0.572 5.301 -0.451 0.00 0.00 C+0 HETATM 45 O UNK 0 0.356 4.392 0.360 0.00 0.00 O+0 HETATM 46 N UNK 0 -0.395 6.272 -0.730 0.00 0.00 N+0 HETATM 47 C UNK 0 -1.704 6.341 -0.104 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.863 7.805 0.318 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.707 8.165 1.250 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.756 9.580 1.725 0.00 0.00 C+0 HETATM 51 C UNK 0 0.441 9.924 2.597 0.00 0.00 C+0 HETATM 52 N UNK 0 0.357 11.309 3.041 0.00 0.00 N+0 HETATM 53 C UNK 0 -2.705 6.036 -1.141 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.273 5.390 -2.187 0.00 0.00 O+0 HETATM 55 N UNK 0 -4.068 6.356 -1.130 0.00 0.00 N+0 HETATM 56 C UNK 0 -4.929 5.949 -2.241 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.553 7.090 -2.965 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.567 7.993 -3.568 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.093 7.723 -4.826 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.169 8.556 -5.442 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.713 9.678 -4.785 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.186 9.955 -3.521 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.117 9.105 -2.913 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.862 4.926 -1.748 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.830 4.636 -0.490 0.00 0.00 O+0 HETATM 66 C UNK 0 -6.795 4.234 -2.596 0.00 0.00 C+0 HETATM 67 O UNK 0 -6.920 4.557 -3.801 0.00 0.00 O+0 HETATM 68 N UNK 0 -7.571 3.163 -2.040 0.00 0.00 N+0 HETATM 69 C UNK 0 -8.534 2.379 -2.785 0.00 0.00 C+0 HETATM 70 C UNK 0 -7.875 1.108 -3.320 0.00 0.00 C+0 HETATM 71 S UNK 0 -7.553 1.151 -5.085 0.00 0.00 S+0 HETATM 72 C UNK 0 -5.740 1.097 -5.318 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.393 0.653 -6.736 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.988 1.018 -7.005 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.540 0.663 -8.109 0.00 0.00 O+0 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0.00 0.00 H+0 HETATM 266 H UNK 0 -4.177 -7.322 -2.572 0.00 0.00 H+0 HETATM 267 H UNK 0 -3.811 -5.880 -1.544 0.00 0.00 H+0 HETATM 268 H UNK 0 -0.864 -5.127 -3.963 0.00 0.00 H+0 HETATM 269 H UNK 0 -1.032 -5.602 -2.189 0.00 0.00 H+0 HETATM 270 H UNK 0 -0.834 -6.828 -3.469 0.00 0.00 H+0 HETATM 271 H UNK 0 -5.900 -5.805 -3.045 0.00 0.00 H+0 HETATM 272 H UNK 0 -4.110 -3.649 -0.775 0.00 0.00 H+0 HETATM 273 H UNK 0 -5.310 -5.413 0.281 0.00 0.00 H+0 HETATM 274 H UNK 0 -5.068 -4.579 2.585 0.00 0.00 H+0 HETATM 275 H UNK 0 -4.723 -2.889 1.958 0.00 0.00 H+0 HETATM 276 H UNK 0 -3.683 -4.283 1.518 0.00 0.00 H+0 HETATM 277 H UNK 0 -7.197 -4.879 1.557 0.00 0.00 H+0 HETATM 278 H UNK 0 -6.673 -2.031 -0.391 0.00 0.00 H+0 HETATM 279 H UNK 0 -1.883 0.114 0.686 0.00 0.00 H+0 HETATM 280 H UNK 0 -2.305 -0.496 -0.992 0.00 0.00 H+0 HETATM 281 H UNK 0 -3.315 -0.128 2.425 0.00 0.00 H+0 HETATM 282 H UNK 0 -6.656 -1.395 2.284 0.00 0.00 H+0 HETATM 283 H UNK 0 -6.574 0.433 4.649 0.00 0.00 H+0 HETATM 284 H UNK 0 -7.503 -1.048 4.521 0.00 0.00 H+0 HETATM 285 H UNK 0 -4.062 0.332 5.000 0.00 0.00 H+0 HETATM 286 H UNK 0 -2.187 -0.930 5.757 0.00 0.00 H+0 HETATM 287 H UNK 0 -2.301 -3.370 5.912 0.00 0.00 H+0 HETATM 288 H UNK 0 -4.420 -4.532 5.286 0.00 0.00 H+0 HETATM 289 H UNK 0 -6.338 -3.229 4.505 0.00 0.00 H+0 HETATM 290 H UNK 0 -8.468 0.441 3.391 0.00 0.00 H+0 HETATM 291 H UNK 0 -7.631 0.582 -0.566 0.00 0.00 H+0 HETATM 292 H UNK 0 -8.875 -1.320 0.866 0.00 0.00 H+0 HETATM 293 H UNK 0 -10.308 -0.573 0.118 0.00 0.00 H+0 HETATM 294 H UNK 0 -9.020 -1.222 -0.931 0.00 0.00 H+0 HETATM 295 H UNK 0 -10.230 1.968 0.136 0.00 0.00 H+0 HETATM 296 H UNK 0 2.311 0.244 -0.756 0.00 0.00 H+0 HETATM 297 H UNK 0 5.572 -0.443 -0.647 0.00 0.00 H+0 HETATM 298 H UNK 0 6.890 -1.867 -2.257 0.00 0.00 H+0 HETATM 299 H UNK 0 5.636 -1.736 -3.484 0.00 0.00 H+0 HETATM 300 H UNK 0 5.551 -3.093 -0.700 0.00 0.00 H+0 HETATM 301 H UNK 0 3.226 -2.154 -1.127 0.00 0.00 H+0 HETATM 302 H UNK 0 3.345 -3.962 -1.325 0.00 0.00 H+0 HETATM 303 H UNK 0 3.246 -2.940 -2.770 0.00 0.00 H+0 HETATM 304 H UNK 0 5.507 -5.061 -1.750 0.00 0.00 H+0 HETATM 305 H UNK 0 6.600 -4.161 -2.830 0.00 0.00 H+0 HETATM 306 H UNK 0 4.888 -4.414 -3.307 0.00 0.00 H+0 HETATM 307 H UNK 0 6.184 0.957 -3.294 0.00 0.00 H+0 HETATM 308 H UNK 0 9.114 0.474 -1.680 0.00 0.00 H+0 HETATM 309 H UNK 0 9.371 -0.346 0.587 0.00 0.00 H+0 HETATM 310 H UNK 0 8.112 -1.068 -0.387 0.00 0.00 H+0 HETATM 311 H UNK 0 6.450 0.340 1.210 0.00 0.00 H+0 HETATM 312 H UNK 0 8.479 -1.774 1.938 0.00 0.00 H+0 HETATM 313 H UNK 0 6.692 -1.899 1.660 0.00 0.00 H+0 HETATM 314 H UNK 0 7.318 -1.093 3.125 0.00 0.00 H+0 HETATM 315 H UNK 0 9.037 1.582 1.913 0.00 0.00 H+0 HETATM 316 H UNK 0 8.576 0.482 3.192 0.00 0.00 H+0 HETATM 317 H UNK 0 7.387 1.730 2.759 0.00 0.00 H+0 HETATM 318 H UNK 0 10.304 1.597 -0.065 0.00 0.00 H+0 HETATM 319 H UNK 0 9.363 4.384 1.655 0.00 0.00 H+0 HETATM 320 H UNK 0 8.408 6.474 1.069 0.00 0.00 H+0 HETATM 321 H UNK 0 10.000 6.191 0.388 0.00 0.00 H+0 HETATM 322 H UNK 0 8.925 5.851 -1.878 0.00 0.00 H+0 HETATM 323 H UNK 0 8.370 8.203 -2.131 0.00 0.00 H+0 HETATM 324 H UNK 0 8.290 8.351 -0.363 0.00 0.00 H+0 HETATM 325 H UNK 0 9.867 7.989 -1.192 0.00 0.00 H+0 HETATM 326 H UNK 0 6.438 7.141 -0.632 0.00 0.00 H+0 HETATM 327 H UNK 0 6.494 5.311 -0.854 0.00 0.00 H+0 HETATM 328 H UNK 0 6.694 6.429 -2.241 0.00 0.00 H+0 HETATM 329 H UNK 0 6.952 3.263 0.938 0.00 0.00 H+0 HETATM 330 H UNK 0 7.111 7.491 4.316 0.00 0.00 H+0 HETATM 331 H UNK 0 6.430 7.516 2.559 0.00 0.00 H+0 HETATM 332 H UNK 0 8.559 5.293 4.681 0.00 0.00 H+0 HETATM 333 H UNK 0 5.538 4.899 6.366 0.00 0.00 H+0 HETATM 334 H UNK 0 5.021 3.241 7.780 0.00 0.00 H+0 HETATM 335 H UNK 0 5.789 1.895 6.784 0.00 0.00 H+0 HETATM 336 H UNK 0 6.785 3.198 7.592 0.00 0.00 H+0 HETATM 337 H UNK 0 4.568 3.822 4.064 0.00 0.00 H+0 CONECT 1 2 168 169 CONECT 2 1 3 166 CONECT 3 2 4 170 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 32 171 CONECT 7 6 8 172 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 15 173 CONECT 11 10 12 174 175 CONECT 12 11 13 14 176 CONECT 13 12 177 178 179 CONECT 14 12 180 181 182 CONECT 15 10 16 183 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 23 184 CONECT 19 18 20 185 186 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 187 CONECT 23 18 24 188 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 189 190 CONECT 27 26 28 191 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 192 193 CONECT 31 30 194 195 CONECT 32 6 33 196 197 CONECT 33 32 34 CONECT 34 33 35 198 199 CONECT 35 34 36 131 200 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 201 CONECT 39 38 40 44 202 CONECT 40 39 41 203 204 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 205 CONECT 44 39 45 46 CONECT 45 44 CONECT 46 44 47 206 CONECT 47 46 48 53 207 CONECT 48 47 49 208 209 CONECT 49 48 50 210 211 CONECT 50 49 51 212 213 CONECT 51 50 52 214 215 CONECT 52 51 216 217 CONECT 53 47 54 55 CONECT 54 53 CONECT 55 53 56 218 CONECT 56 55 57 64 219 CONECT 57 56 58 220 221 CONECT 58 57 59 63 CONECT 59 58 60 222 CONECT 60 59 61 223 CONECT 61 60 62 224 CONECT 62 61 63 225 CONECT 63 62 58 226 CONECT 64 56 65 66 CONECT 65 64 CONECT 66 64 67 68 CONECT 67 66 CONECT 68 66 69 227 CONECT 69 68 70 129 228 CONECT 70 69 71 229 230 CONECT 71 70 72 CONECT 72 71 73 231 232 CONECT 73 72 74 85 233 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 234 235 CONECT 77 76 78 82 236 CONECT 78 77 79 237 238 CONECT 79 78 80 81 239 CONECT 80 79 240 241 242 CONECT 81 79 243 244 245 CONECT 82 77 83 84 CONECT 83 82 CONECT 84 82 246 CONECT 85 73 86 247 CONECT 86 85 87 248 249 CONECT 87 86 88 92 250 CONECT 88 87 89 251 252 CONECT 89 88 90 91 253 CONECT 90 89 254 255 256 CONECT 91 89 257 258 259 CONECT 92 87 93 260 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 100 261 CONECT 96 95 97 262 263 CONECT 97 96 98 99 264 CONECT 98 97 265 266 267 CONECT 99 97 268 269 270 CONECT 100 95 101 271 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 104 107 272 CONECT 104 103 105 106 273 CONECT 105 104 274 275 276 CONECT 106 104 277 CONECT 107 103 108 278 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 111 112 CONECT 111 110 279 280 CONECT 112 110 113 281 CONECT 113 112 114 115 CONECT 114 113 CONECT 115 113 116 123 282 CONECT 116 115 117 283 284 CONECT 117 116 118 122 CONECT 118 117 119 285 CONECT 119 118 120 286 CONECT 120 119 121 287 CONECT 121 120 122 288 CONECT 122 121 117 289 CONECT 123 115 124 290 CONECT 124 123 125 126 CONECT 125 124 CONECT 126 124 127 128 291 CONECT 127 126 292 293 294 CONECT 128 126 129 295 CONECT 129 128 130 69 CONECT 130 129 CONECT 131 35 132 296 CONECT 132 131 133 134 CONECT 133 132 CONECT 134 132 135 139 297 CONECT 135 134 136 298 299 CONECT 136 135 137 138 300 CONECT 137 136 301 302 303 CONECT 138 136 304 305 306 CONECT 139 134 140 307 CONECT 140 139 141 142 CONECT 141 140 CONECT 142 140 143 147 308 CONECT 143 142 144 309 310 CONECT 144 143 145 146 311 CONECT 145 144 312 313 314 CONECT 146 144 315 316 317 CONECT 147 142 148 318 CONECT 148 147 149 150 CONECT 149 148 CONECT 150 148 151 155 319 CONECT 151 150 152 320 321 CONECT 152 151 153 154 322 CONECT 153 152 323 324 325 CONECT 154 152 326 327 328 CONECT 155 150 156 329 CONECT 156 155 157 158 CONECT 157 156 CONECT 158 156 159 160 CONECT 159 158 330 331 CONECT 160 158 161 332 CONECT 161 160 162 163 CONECT 162 161 CONECT 163 161 164 165 333 CONECT 164 163 334 335 336 CONECT 165 163 166 337 CONECT 166 165 167 2 CONECT 167 166 CONECT 168 1 CONECT 169 1 CONECT 170 3 CONECT 171 6 CONECT 172 7 CONECT 173 10 CONECT 174 11 CONECT 175 11 CONECT 176 12 CONECT 177 13 CONECT 178 13 CONECT 179 13 CONECT 180 14 CONECT 181 14 CONECT 182 14 CONECT 183 15 CONECT 184 18 CONECT 185 19 CONECT 186 19 CONECT 187 22 CONECT 188 23 CONECT 189 26 CONECT 190 26 CONECT 191 27 CONECT 192 30 CONECT 193 30 CONECT 194 31 CONECT 195 31 CONECT 196 32 CONECT 197 32 CONECT 198 34 CONECT 199 34 CONECT 200 35 CONECT 201 38 CONECT 202 39 CONECT 203 40 CONECT 204 40 CONECT 205 43 CONECT 206 46 CONECT 207 47 CONECT 208 48 CONECT 209 48 CONECT 210 49 CONECT 211 49 CONECT 212 50 CONECT 213 50 CONECT 214 51 CONECT 215 51 CONECT 216 52 CONECT 217 52 CONECT 218 55 CONECT 219 56 CONECT 220 57 CONECT 221 57 CONECT 222 59 CONECT 223 60 CONECT 224 61 CONECT 225 62 CONECT 226 63 CONECT 227 68 CONECT 228 69 CONECT 229 70 CONECT 230 70 CONECT 231 72 CONECT 232 72 CONECT 233 73 CONECT 234 76 CONECT 235 76 CONECT 236 77 CONECT 237 78 CONECT 238 78 CONECT 239 79 CONECT 240 80 CONECT 241 80 CONECT 242 80 CONECT 243 81 CONECT 244 81 CONECT 245 81 CONECT 246 84 CONECT 247 85 CONECT 248 86 CONECT 249 86 CONECT 250 87 CONECT 251 88 CONECT 252 88 CONECT 253 89 CONECT 254 90 CONECT 255 90 CONECT 256 90 CONECT 257 91 CONECT 258 91 CONECT 259 91 CONECT 260 92 CONECT 261 95 CONECT 262 96 CONECT 263 96 CONECT 264 97 CONECT 265 98 CONECT 266 98 CONECT 267 98 CONECT 268 99 CONECT 269 99 CONECT 270 99 CONECT 271 100 CONECT 272 103 CONECT 273 104 CONECT 274 105 CONECT 275 105 CONECT 276 105 CONECT 277 106 CONECT 278 107 CONECT 279 111 CONECT 280 111 CONECT 281 112 CONECT 282 115 CONECT 283 116 CONECT 284 116 CONECT 285 118 CONECT 286 119 CONECT 287 120 CONECT 288 121 CONECT 289 122 CONECT 290 123 CONECT 291 126 CONECT 292 127 CONECT 293 127 CONECT 294 127 CONECT 295 128 CONECT 296 131 CONECT 297 134 CONECT 298 135 CONECT 299 135 CONECT 300 136 CONECT 301 137 CONECT 302 137 CONECT 303 137 CONECT 304 138 CONECT 305 138 CONECT 306 138 CONECT 307 139 CONECT 308 142 CONECT 309 143 CONECT 310 143 CONECT 311 144 CONECT 312 145 CONECT 313 145 CONECT 314 145 CONECT 315 146 CONECT 316 146 CONECT 317 146 CONECT 318 147 CONECT 319 150 CONECT 320 151 CONECT 321 151 CONECT 322 152 CONECT 323 153 CONECT 324 153 CONECT 325 153 CONECT 326 154 CONECT 327 154 CONECT 328 154 CONECT 329 155 CONECT 330 159 CONECT 331 159 CONECT 332 160 CONECT 333 163 CONECT 334 164 CONECT 335 164 CONECT 336 164 CONECT 337 165 MASTER 0 0 0 0 0 0 0 0 337 0 680 0 END SMILES for NP0011022 (Curvopeptin-4)[H]OC(=O)C([H])([H])[C@@]([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 NP0011022 (Curvopeptin-4)InChI=1S/C111H170N24O30S2/c1-54(2)35-69(111(164)165)44-85(137)81-50-166-52-83(107(160)120-64(18)95(148)126-78(43-68-31-25-22-26-32-68)98(151)118-65(19)96(149)135-90(66(20)136)109(162)131-73(37-56(5)6)99(152)121-70(48-114-81)36-55(3)4)134-110(163)91(144)72(42-67-29-23-21-24-30-67)124-97(150)71(33-27-28-34-112)123-105(158)80(46-89(142)143)130-108(161)84-53-167-51-82(132-102(155)77(41-60(13)14)129-104(157)79(45-88(140)141)122-87(139)49-115-86(138)47-113)106(159)119-62(16)93(146)116-61(15)92(145)117-63(17)94(147)125-74(38-57(7)8)100(153)127-75(39-58(9)10)101(154)128-76(40-59(11)12)103(156)133-84/h21-26,29-32,54-61,64,66,69-84,90,114,136H,16-17,19,27-28,33-53,112-113H2,1-15,18,20H3,(H,115,138)(H,116,146)(H,117,145)(H,118,151)(H,119,159)(H,120,160)(H,121,152)(H,122,139)(H,123,158)(H,124,150)(H,125,147)(H,126,148)(H,127,153)(H,128,154)(H,129,157)(H,130,161)(H,131,162)(H,132,155)(H,133,156)(H,134,163)(H,135,149)(H,140,141)(H,142,143)(H,164,165)/t61-,64+,66+,69+,70+,71-,72+,73+,74+,75-,76+,77+,78+,79+,80-,81-,82+,83-,84+,90-/m0/s1 3D Structure for NP0011022 (Curvopeptin-4) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C111H170N24O30S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 2384.8400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 2383.19561 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-{2-[(3R,6R,9R,12S,18R,21R,24R)-24-[(3R)-3-[(2S)-6-amino-2-[(2S)-2-{[(3S,6R,9S,12R,18S,24S)-24-[(2R)-2-[(2R)-2-[2-(2-aminoacetamido)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 | (2R)-2-{2-[(3R,6R,9R,12S,18R,21R,24R)-24-[(3R)-3-[(2S)-6-amino-2-[(2S)-2-{[(3S,6R,9S,12R,18S,24S)-24-[(2R)-2-[(2R)-2-[2-(2-aminoacetamido)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)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/C111H170N24O30S2/c1-54(2)35-69(111(164)165)44-85(137)81-50-166-52-83(107(160)120-64(18)95(148)126-78(43-68-31-25-22-26-32-68)98(151)118-65(19)96(149)135-90(66(20)136)109(162)131-73(37-56(5)6)99(152)121-70(48-114-81)36-55(3)4)134-110(163)91(144)72(42-67-29-23-21-24-30-67)124-97(150)71(33-27-28-34-112)123-105(158)80(46-89(142)143)130-108(161)84-53-167-51-82(132-102(155)77(41-60(13)14)129-104(157)79(45-88(140)141)122-87(139)49-115-86(138)47-113)106(159)119-62(16)93(146)116-61(15)92(145)117-63(17)94(147)125-74(38-57(7)8)100(153)127-75(39-58(9)10)101(154)128-76(40-59(11)12)103(156)133-84/h21-26,29-32,54-61,64,66,69-84,90,114,136H,16-17,19,27-28,33-53,112-113H2,1-15,18,20H3,(H,115,138)(H,116,146)(H,117,145)(H,118,151)(H,119,159)(H,120,160)(H,121,152)(H,122,139)(H,123,158)(H,124,150)(H,125,147)(H,126,148)(H,127,153)(H,128,154)(H,129,157)(H,130,161)(H,131,162)(H,132,155)(H,133,156)(H,134,163)(H,135,149)(H,140,141)(H,142,143)(H,164,165) | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NHQNFPXMNAJIFJ-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA012937 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444837 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586688 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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