Showing NP-Card for Curvopeptin-6 (NP0011024)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:50:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011024 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Curvopeptin-6 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Curvopeptin-6 belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Curvopeptin-6 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 Curvopeptin-6. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011024 (Curvopeptin-6)
Mrv1652307012121353D
365369 0 0 0 0 999 V2000
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M END
3D MOL for NP0011024 (Curvopeptin-6)
RDKit 3D
365369 0 0 0 0 0 0 0 0999 V2000
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-0.7655 -5.6197 2.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
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181365 1 0
M END
3D SDF for NP0011024 (Curvopeptin-6)
Mrv1652307012121353D
365369 0 0 0 0 999 V2000
-2.0756 -4.5657 7.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1105 -4.3102 5.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4568 -3.0136 5.2207 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4521 -2.8024 4.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0365 -2.1576 3.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7930 -3.3283 4.2367 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4458 -3.7527 3.0148 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6806 -2.9316 1.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1840 -1.6850 2.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3389 -2.9147 0.7230 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3863 -1.9081 -0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0964 -1.2086 -1.1706 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1812 -0.1859 -1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8597 -1.8851 -2.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2208 -4.0731 -0.2016 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4418 -4.8335 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4208 -4.6388 0.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4187 -5.7331 -1.5639 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.0726 -6.3091 -3.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3659 -7.0911 -7.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9648 -6.2018 -8.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 -7.2016 -7.4686 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6987 -6.0829 -8.2169 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.9171 -3.2462 -10.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7291 -3.4602 -11.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9616 -2.6673 -12.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4909 -0.7284 -12.3801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4315 -1.3597 -10.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2605 -2.2281 -9.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6818 -2.2923 4.9863 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.0791 1.0819 7.1306 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.4793 1.3672 5.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1266 4.1985 6.2723 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.3372 5.5569 6.7152 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1074 6.7116 4.2138 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4469 7.7136 5.0784 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3587 7.3042 6.0007 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0470 7.1778 5.1356 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4975 8.4866 4.7227 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2508 9.1933 5.8006 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.0675 7.0160 2.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7949 6.5420 0.6421 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7202 6.8500 -0.4104 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.3843 2.5014 -1.6737 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3398 4.0070 -1.2117 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6428 3.5816 -0.0366 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0140 3.9317 -0.5878 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2995 5.3591 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5570 5.4373 1.1297 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2279 6.4350 -0.9549 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3612 7.5838 -0.9661 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3368 8.7392 -0.0872 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8887 8.6987 1.3254 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1545 10.1244 1.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3474 8.6234 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7170 7.7516 -2.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5672 8.2309 -2.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3738 7.3527 -3.4477 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0299 3.0633 -0.0779 N 0 0 2 0 0 0 0 0 0 0 0 0
6.0171 1.7241 -0.6697 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1096 1.7536 -1.7969 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3854 2.0649 -1.0081 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8531 0.9491 -0.1412 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9197 1.5272 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5930 -5.3900 4.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2371 -6.5189 4.9892 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9838 -5.0470 7.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
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168350 1 6 0 0 0
169351 1 0 0 0 0
169352 1 0 0 0 0
169353 1 0 0 0 0
170354 1 0 0 0 0
170355 1 0 0 0 0
170356 1 0 0 0 0
171357 1 0 0 0 0
175358 1 0 0 0 0
175359 1 0 0 0 0
176360 1 0 0 0 0
179361 1 1 0 0 0
180362 1 0 0 0 0
180363 1 0 0 0 0
180364 1 0 0 0 0
181365 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011024
> <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])C(=O)[C@]([H])(N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[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/C122H182N26O33S2/c1-60(2)39-76(122(180)181)49-94(151)90-56-182-58-92(118(176)133-70(18)105(163)139-87(48-74-31-25-22-26-32-74)109(167)131-71(19)106(164)148-100(72(20)149)120(178)144-82(41-62(5)6)110(168)134-77(52-125-90)40-61(3)4)147-121(179)101(159)81(47-73-29-23-21-24-30-73)137-108(166)80(33-27-28-38-123)136-116(174)89(51-99(157)158)143-119(177)93-59-183-57-91(145-113(171)86(45-66(13)14)142-115(173)88(50-98(155)156)135-97(154)55-127-95(152)53-126-96(153)54-128-107(165)79(124)46-75-34-36-78(150)37-35-75)117(175)132-68(16)103(161)129-67(15)102(160)130-69(17)104(162)138-83(42-63(7)8)111(169)140-84(43-64(9)10)112(170)141-85(44-65(11)12)114(172)146-93/h21-26,29-32,34-37,60-67,70,72,76-77,79-93,100,125,149-150H,16-17,19,27-28,33,38-59,123-124H2,1-15,18,20H3,(H,126,153)(H,127,152)(H,128,165)(H,129,161)(H,130,160)(H,131,167)(H,132,175)(H,133,176)(H,134,168)(H,135,154)(H,136,174)(H,137,166)(H,138,162)(H,139,163)(H,140,169)(H,141,170)(H,142,173)(H,143,177)(H,144,178)(H,145,171)(H,146,172)(H,147,179)(H,148,164)(H,155,156)(H,157,158)(H,180,181)/t67-,70-,72+,76+,77+,79+,80+,81+,82+,83+,84-,85+,86+,87-,88-,89+,90-,91+,92-,93+,100+/m0/s1
> <INCHI_KEY>
FYDIGNARRXKELX-UHFFFAOYSA-N
> <FORMULA>
C122H182N26O33S2
> <MOLECULAR_WEIGHT>
2605.07
> <EXACT_MASS>
2603.280404772
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_ATOM_COUNT>
365
> <JCHEM_AVERAGE_POLARIZABILITY>
269.67751245671997
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
31
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{2-[(3R,6R,9R,12R,18S,21S)-24-(3-{6-amino-2-[(2R)-2-{[(3S,6R,9S,12R,18S,24S)-24-[(2R)-2-{2-[2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}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>
-10.045813534738746
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.7801014873361223
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.263742093420062
> <JCHEM_PKA_STRONGEST_BASIC>
10.114676259756065
> <JCHEM_POLAR_SURFACE_AREA>
919.8700000000001
> <JCHEM_REFRACTIVITY>
666.3223000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(3R,6R,9R,12R,18S,21S)-24-(3-{6-amino-2-[(2R)-2-{[(3S,6R,9S,12R,18S,24S)-24-[(2R)-2-{2-[2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}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 NP0011024 (Curvopeptin-6)
RDKit 3D
365369 0 0 0 0 0 0 0 0999 V2000
-2.0756 -4.5657 7.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1105 -4.3102 5.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0365 -2.1576 3.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7930 -3.3283 4.2367 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4458 -3.7527 3.0148 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6806 -2.9316 1.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1840 -1.6850 2.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8597 -1.8851 -2.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2208 -4.0731 -0.2016 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4418 -4.8335 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0941 -7.2016 -7.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1266 4.1985 6.2723 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.0675 7.0160 2.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8485 7.8225 2.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1243 6.2785 2.0077 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.3398 4.0070 -1.2117 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6428 3.5816 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3612 7.5838 -0.9661 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3368 8.7392 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 8.6987 1.3254 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1545 10.1244 1.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3474 8.6234 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7170 7.7516 -2.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5672 8.2309 -2.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.0299 3.0633 -0.0779 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0171 1.7241 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1096 1.7536 -1.7969 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.8531 0.9491 -0.1412 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9197 1.5272 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8162 0.1362 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1617 0.3931 -2.3322 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7981 0.0577 -3.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3000 2.4251 6.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011024 (Curvopeptin-6)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 -2.076 -4.566 7.002 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.111 -4.310 5.774 0.00 0.00 C+0 HETATM 3 N UNK 0 -2.457 -3.014 5.221 0.00 0.00 N+0 HETATM 4 C UNK 0 -3.452 -2.802 4.159 0.00 0.00 C+0 HETATM 5 O UNK 0 -3.037 -2.158 3.184 0.00 0.00 O+0 HETATM 6 C UNK 0 -4.793 -3.328 4.237 0.00 0.00 C+0 HETATM 7 N UNK 0 -5.446 -3.753 3.015 0.00 0.00 N+0 HETATM 8 C UNK 0 -5.681 -2.932 1.980 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.184 -1.685 2.213 0.00 0.00 O+0 HETATM 10 C UNK 0 -6.339 -2.915 0.723 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.386 -1.908 -0.139 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.096 -1.209 -1.171 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.181 -0.186 -1.862 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.860 -1.885 -2.241 0.00 0.00 C+0 HETATM 15 N UNK 0 -6.221 -4.073 -0.202 0.00 0.00 N+0 HETATM 16 C UNK 0 -7.442 -4.833 -0.430 0.00 0.00 C+0 HETATM 17 O UNK 0 -8.421 -4.639 0.293 0.00 0.00 O+0 HETATM 18 C UNK 0 -7.419 -5.733 -1.564 0.00 0.00 C+0 HETATM 19 C UNK 0 -8.743 -5.780 -2.187 0.00 0.00 C+0 HETATM 20 C UNK 0 -9.073 -6.309 -3.489 0.00 0.00 C+0 HETATM 21 O UNK 0 -8.433 -5.843 -4.525 0.00 0.00 O+0 HETATM 22 O UNK 0 -9.965 -7.313 -3.749 0.00 0.00 O+0 HETATM 23 N UNK 0 -6.410 -6.656 -1.718 0.00 0.00 N+0 HETATM 24 C UNK 0 -6.198 -7.516 -2.719 0.00 0.00 C+0 HETATM 25 O UNK 0 -7.204 -7.654 -3.657 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.052 -8.188 -3.163 0.00 0.00 C+0 HETATM 27 N UNK 0 -5.148 -8.137 -4.704 0.00 0.00 N+0 HETATM 28 C UNK 0 -3.891 -8.331 -5.257 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.940 -8.831 -4.592 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.536 -7.974 -6.678 0.00 0.00 C+0 HETATM 31 N UNK 0 -2.044 -8.009 -6.621 0.00 0.00 N+0 HETATM 32 C UNK 0 -1.366 -7.091 -7.460 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.965 -6.202 -8.073 0.00 0.00 O+0 HETATM 34 C UNK 0 0.094 -7.202 -7.469 0.00 0.00 C+0 HETATM 35 N UNK 0 0.699 -6.083 -8.217 0.00 0.00 N+0 HETATM 36 C UNK 0 2.006 -6.406 -8.727 0.00 0.00 C+0 HETATM 37 O UNK 0 2.389 -7.638 -8.589 0.00 0.00 O+0 HETATM 38 C UNK 0 2.925 -5.551 -9.369 0.00 0.00 C+0 HETATM 39 N UNK 0 4.303 -5.993 -9.126 0.00 0.00 N+0 HETATM 40 C UNK 0 2.892 -4.072 -9.345 0.00 0.00 C+0 HETATM 41 C UNK 0 1.917 -3.246 -10.060 0.00 0.00 C+0 HETATM 42 C UNK 0 1.729 -3.460 -11.376 0.00 0.00 C+0 HETATM 43 C UNK 0 0.962 -2.667 -12.162 0.00 0.00 C+0 HETATM 44 C UNK 0 0.308 -1.586 -11.626 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.491 -0.728 -12.380 0.00 0.00 O+0 HETATM 46 C UNK 0 0.432 -1.360 -10.266 0.00 0.00 C+0 HETATM 47 C UNK 0 1.260 -2.228 -9.473 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.682 -2.292 4.986 0.00 0.00 C+0 HETATM 49 S UNK 0 -4.707 -0.798 5.183 0.00 0.00 S+0 HETATM 50 C UNK 0 -4.351 -0.423 6.920 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.079 1.082 7.131 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.977 1.859 6.237 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.479 1.367 5.266 0.00 0.00 O+0 HETATM 54 N UNK 0 -5.182 3.147 6.720 0.00 0.00 N+0 HETATM 55 C UNK 0 -6.127 4.199 6.272 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.197 3.804 5.368 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.104 2.777 6.062 0.00 0.00 C+0 HETATM 58 O UNK 0 -7.781 2.524 7.220 0.00 0.00 O+0 HETATM 59 O UNK 0 -9.152 2.305 5.358 0.00 0.00 O+0 HETATM 60 C UNK 0 -5.228 5.240 5.864 0.00 0.00 C+0 HETATM 61 O UNK 0 -4.337 5.557 6.715 0.00 0.00 O+0 HETATM 62 N UNK 0 -5.204 5.904 4.651 0.00 0.00 N+0 HETATM 63 C UNK 0 -4.107 6.712 4.214 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.447 7.714 5.078 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.359 7.304 6.001 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.047 7.178 5.136 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.498 8.487 4.723 0.00 0.00 C+0 HETATM 68 N UNK 0 0.251 9.193 5.801 0.00 0.00 N+0 HETATM 69 C UNK 0 -4.067 7.016 2.789 0.00 0.00 C+0 HETATM 70 O UNK 0 -4.848 7.822 2.276 0.00 0.00 O+0 HETATM 71 N UNK 0 -3.124 6.279 2.008 0.00 0.00 N+0 HETATM 72 C UNK 0 -2.795 6.542 0.642 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.720 6.850 -0.410 0.00 0.00 C+0 HETATM 74 C UNK 0 -4.669 5.933 -0.923 0.00 0.00 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HETATM 227 H UNK 0 -3.494 -1.006 7.281 0.00 0.00 H+0 HETATM 228 H UNK 0 -4.574 1.282 8.162 0.00 0.00 H+0 HETATM 229 H UNK 0 -4.415 3.587 7.340 0.00 0.00 H+0 HETATM 230 H UNK 0 -6.666 4.434 7.282 0.00 0.00 H+0 HETATM 231 H UNK 0 -7.817 4.597 5.002 0.00 0.00 H+0 HETATM 232 H UNK 0 -6.786 3.297 4.413 0.00 0.00 H+0 HETATM 233 H UNK 0 -9.883 1.763 5.867 0.00 0.00 H+0 HETATM 234 H UNK 0 -6.034 5.854 4.026 0.00 0.00 H+0 HETATM 235 H UNK 0 -3.185 5.852 4.325 0.00 0.00 H+0 HETATM 236 H UNK 0 -4.234 8.221 5.755 0.00 0.00 H+0 HETATM 237 H UNK 0 -3.122 8.571 4.431 0.00 0.00 H+0 HETATM 238 H UNK 0 -2.444 6.280 6.361 0.00 0.00 H+0 HETATM 239 H UNK 0 -2.148 7.988 6.805 0.00 0.00 H+0 HETATM 240 H UNK 0 -1.263 6.523 4.301 0.00 0.00 H+0 HETATM 241 H UNK 0 -0.324 6.644 5.812 0.00 0.00 H+0 HETATM 242 H UNK 0 -1.417 9.201 4.672 0.00 0.00 H+0 HETATM 243 H UNK 0 0.037 8.577 3.805 0.00 0.00 H+0 HETATM 244 H UNK 0 1.052 9.727 5.319 0.00 0.00 H+0 HETATM 245 H UNK 0 0.710 8.423 6.381 0.00 0.00 H+0 HETATM 246 H UNK 0 -2.671 5.437 2.496 0.00 0.00 H+0 HETATM 247 H UNK 0 -2.256 7.639 0.827 0.00 0.00 H+0 HETATM 248 H UNK 0 -3.143 7.404 -1.245 0.00 0.00 H+0 HETATM 249 H UNK 0 -4.356 7.799 -0.057 0.00 0.00 H+0 HETATM 250 H UNK 0 -5.973 5.926 0.759 0.00 0.00 H+0 HETATM 251 H UNK 0 -7.597 4.380 -0.154 0.00 0.00 H+0 HETATM 252 H UNK 0 -7.181 3.523 -2.491 0.00 0.00 H+0 HETATM 253 H UNK 0 -5.284 4.284 -3.783 0.00 0.00 H+0 HETATM 254 H UNK 0 -3.610 5.847 -2.773 0.00 0.00 H+0 HETATM 255 H UNK 0 0.475 4.163 0.006 0.00 0.00 H+0 HETATM 256 H UNK 0 -0.009 3.823 -2.523 0.00 0.00 H+0 HETATM 257 H UNK 0 1.617 2.280 -2.707 0.00 0.00 H+0 HETATM 258 H UNK 0 1.597 1.760 -0.913 0.00 0.00 H+0 HETATM 259 H UNK 0 3.583 2.482 0.135 0.00 0.00 H+0 HETATM 260 H UNK 0 3.469 4.116 0.893 0.00 0.00 H+0 HETATM 261 H UNK 0 5.054 4.006 -1.666 0.00 0.00 H+0 HETATM 262 H UNK 0 6.325 6.998 -0.810 0.00 0.00 H+0 HETATM 263 H UNK 0 5.447 6.077 -2.011 0.00 0.00 H+0 HETATM 264 H UNK 0 3.341 6.978 -0.401 0.00 0.00 H+0 HETATM 265 H UNK 0 5.467 9.056 0.006 0.00 0.00 H+0 HETATM 266 H UNK 0 3.884 9.640 -0.592 0.00 0.00 H+0 HETATM 267 H UNK 0 4.359 7.997 1.974 0.00 0.00 H+0 HETATM 268 H UNK 0 5.096 10.079 2.452 0.00 0.00 H+0 HETATM 269 H UNK 0 4.244 10.852 1.028 0.00 0.00 H+0 HETATM 270 H UNK 0 3.354 10.434 2.521 0.00 0.00 H+0 HETATM 271 H UNK 0 1.890 9.542 1.781 0.00 0.00 H+0 HETATM 272 H UNK 0 2.045 7.799 1.976 0.00 0.00 H+0 HETATM 273 H UNK 0 1.920 8.560 0.321 0.00 0.00 H+0 HETATM 274 H UNK 0 4.137 7.693 -4.355 0.00 0.00 H+0 HETATM 275 H UNK 0 6.165 3.098 0.930 0.00 0.00 H+0 HETATM 276 H UNK 0 6.321 1.013 0.081 0.00 0.00 H+0 HETATM 277 H UNK 0 5.039 1.486 -1.083 0.00 0.00 H+0 HETATM 278 H UNK 0 6.891 2.547 -2.441 0.00 0.00 H+0 HETATM 279 H UNK 0 8.246 3.018 -0.483 0.00 0.00 H+0 HETATM 280 H UNK 0 9.143 2.303 -1.817 0.00 0.00 H+0 HETATM 281 H UNK 0 8.159 0.304 0.311 0.00 0.00 H+0 HETATM 282 H UNK 0 9.415 1.625 1.831 0.00 0.00 H+0 HETATM 283 H UNK 0 10.175 2.559 0.541 0.00 0.00 H+0 HETATM 284 H UNK 0 10.820 0.922 0.876 0.00 0.00 H+0 HETATM 285 H UNK 0 10.866 0.560 -0.985 0.00 0.00 H+0 HETATM 286 H UNK 0 9.586 0.366 -2.159 0.00 0.00 H+0 HETATM 287 H UNK 0 9.859 -0.895 -0.814 0.00 0.00 H+0 HETATM 288 H UNK 0 7.470 -0.357 -1.681 0.00 0.00 H+0 HETATM 289 H UNK 0 5.793 1.868 -3.907 0.00 0.00 H+0 HETATM 290 H UNK 0 6.816 0.529 -6.037 0.00 0.00 H+0 HETATM 291 H UNK 0 5.098 0.196 -6.263 0.00 0.00 H+0 HETATM 292 H UNK 0 6.207 2.961 -5.745 0.00 0.00 H+0 HETATM 293 H UNK 0 3.758 3.532 -6.585 0.00 0.00 H+0 HETATM 294 H UNK 0 4.077 3.014 -4.868 0.00 0.00 H+0 HETATM 295 H UNK 0 3.403 1.859 -6.108 0.00 0.00 H+0 HETATM 296 H UNK 0 6.767 1.773 -7.915 0.00 0.00 H+0 HETATM 297 H UNK 0 5.843 3.352 -8.048 0.00 0.00 H+0 HETATM 298 H UNK 0 4.947 1.751 -8.258 0.00 0.00 H+0 HETATM 299 H UNK 0 3.578 1.020 -3.970 0.00 0.00 H+0 HETATM 300 H UNK 0 2.464 -2.392 -3.856 0.00 0.00 H+0 HETATM 301 H UNK 0 3.751 -3.645 -5.317 0.00 0.00 H+0 HETATM 302 H UNK 0 2.091 -2.387 -6.108 0.00 0.00 H+0 HETATM 303 H UNK 0 2.836 -0.800 -5.660 0.00 0.00 H+0 HETATM 304 H UNK 0 3.453 -1.740 -7.088 0.00 0.00 H+0 HETATM 305 H UNK 0 5.474 -2.462 -6.468 0.00 0.00 H+0 HETATM 306 H UNK 0 5.099 -3.099 -2.686 0.00 0.00 H+0 HETATM 307 H UNK 0 2.688 -7.671 -2.580 0.00 0.00 H+0 HETATM 308 H UNK 0 3.519 -7.147 -0.994 0.00 0.00 H+0 HETATM 309 H UNK 0 2.274 -6.141 -4.341 0.00 0.00 H+0 HETATM 310 H UNK 0 0.965 -3.354 -2.001 0.00 0.00 H+0 HETATM 311 H UNK 0 -0.997 -3.458 -0.984 0.00 0.00 H+0 HETATM 312 H UNK 0 -1.877 -4.106 -2.348 0.00 0.00 H+0 HETATM 313 H UNK 0 -2.363 -6.287 -2.479 0.00 0.00 H+0 HETATM 314 H UNK 0 -2.287 -8.637 -1.517 0.00 0.00 H+0 HETATM 315 H UNK 0 -0.684 -9.199 0.181 0.00 0.00 H+0 HETATM 316 H UNK 0 0.993 -7.444 0.930 0.00 0.00 H+0 HETATM 317 H UNK 0 0.792 -5.228 0.126 0.00 0.00 H+0 HETATM 318 H UNK 0 -1.275 -3.032 -3.941 0.00 0.00 H+0 HETATM 319 H UNK 0 1.077 0.008 -2.474 0.00 0.00 H+0 HETATM 320 H UNK 0 -0.263 0.229 -0.512 0.00 0.00 H+0 HETATM 321 H UNK 0 0.159 -1.472 -0.805 0.00 0.00 H+0 HETATM 322 H UNK 0 -1.556 -0.899 -1.178 0.00 0.00 H+0 HETATM 323 H UNK 0 -1.101 0.864 -3.985 0.00 0.00 H+0 HETATM 324 H UNK 0 -2.320 0.886 8.169 0.00 0.00 H+0 HETATM 325 H UNK 0 -0.535 0.963 5.196 0.00 0.00 H+0 HETATM 326 H UNK 0 -0.807 2.864 3.430 0.00 0.00 H+0 HETATM 327 H UNK 0 -2.276 3.272 4.340 0.00 0.00 H+0 HETATM 328 H UNK 0 -2.323 0.429 4.107 0.00 0.00 H+0 HETATM 329 H UNK 0 -2.959 1.704 1.471 0.00 0.00 H+0 HETATM 330 H UNK 0 -4.138 0.920 2.552 0.00 0.00 H+0 HETATM 331 H UNK 0 -3.693 2.674 2.800 0.00 0.00 H+0 HETATM 332 H UNK 0 -1.006 -0.284 2.449 0.00 0.00 H+0 HETATM 333 H UNK 0 -0.173 1.333 2.779 0.00 0.00 H+0 HETATM 334 H UNK 0 -1.363 1.244 1.498 0.00 0.00 H+0 HETATM 335 H UNK 0 0.787 3.399 4.975 0.00 0.00 H+0 HETATM 336 H UNK 0 1.115 0.561 7.667 0.00 0.00 H+0 HETATM 337 H UNK 0 3.523 2.332 7.784 0.00 0.00 H+0 HETATM 338 H UNK 0 3.830 0.612 8.126 0.00 0.00 H+0 HETATM 339 H UNK 0 1.667 2.288 9.592 0.00 0.00 H+0 HETATM 340 H UNK 0 3.594 1.961 11.395 0.00 0.00 H+0 HETATM 341 H UNK 0 3.601 3.382 10.311 0.00 0.00 H+0 HETATM 342 H UNK 0 4.680 1.957 9.937 0.00 0.00 H+0 HETATM 343 H UNK 0 1.788 0.593 11.188 0.00 0.00 H+0 HETATM 344 H UNK 0 3.258 -0.123 10.457 0.00 0.00 H+0 HETATM 345 H UNK 0 1.653 -0.266 9.615 0.00 0.00 H+0 HETATM 346 H UNK 0 1.674 0.408 5.175 0.00 0.00 H+0 HETATM 347 H UNK 0 4.845 -1.505 6.894 0.00 0.00 H+0 HETATM 348 H UNK 0 1.887 -1.770 7.512 0.00 0.00 H+0 HETATM 349 H UNK 0 3.345 -1.699 8.440 0.00 0.00 H+0 HETATM 350 H UNK 0 2.798 -4.254 6.888 0.00 0.00 H+0 HETATM 351 H UNK 0 4.233 -4.390 9.482 0.00 0.00 H+0 HETATM 352 H UNK 0 4.577 -5.116 7.913 0.00 0.00 H+0 HETATM 353 H UNK 0 5.080 -3.383 8.291 0.00 0.00 H+0 HETATM 354 H UNK 0 1.728 -5.041 8.952 0.00 0.00 H+0 HETATM 355 H UNK 0 0.897 -3.506 8.444 0.00 0.00 H+0 HETATM 356 H UNK 0 2.088 -3.416 9.751 0.00 0.00 H+0 HETATM 357 H UNK 0 4.625 -3.621 5.827 0.00 0.00 H+0 HETATM 358 H UNK 0 4.027 -1.698 1.592 0.00 0.00 H+0 HETATM 359 H UNK 0 2.207 -1.606 1.396 0.00 0.00 H+0 HETATM 360 H UNK 0 1.005 -1.354 3.724 0.00 0.00 H+0 HETATM 361 H UNK 0 1.402 -5.292 4.955 0.00 0.00 H+0 HETATM 362 H UNK 0 1.275 -4.126 2.138 0.00 0.00 H+0 HETATM 363 H UNK 0 1.341 -5.876 2.518 0.00 0.00 H+0 HETATM 364 H UNK 0 2.673 -4.859 3.128 0.00 0.00 H+0 HETATM 365 H UNK 0 -0.766 -5.620 2.986 0.00 0.00 H+0 CONECT 1 2 184 185 CONECT 2 1 3 182 CONECT 3 2 4 186 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 48 187 CONECT 7 6 8 188 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 15 189 CONECT 11 10 12 190 191 CONECT 12 11 13 14 192 CONECT 13 12 193 194 195 CONECT 14 12 196 197 198 CONECT 15 10 16 199 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 23 200 CONECT 19 18 20 201 202 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 203 CONECT 23 18 24 204 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 205 206 CONECT 27 26 28 207 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 208 209 CONECT 31 30 32 210 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 211 212 CONECT 35 34 36 213 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 214 CONECT 39 38 215 216 CONECT 40 38 41 217 218 CONECT 41 40 42 47 CONECT 42 41 43 219 CONECT 43 42 44 220 CONECT 44 43 45 46 CONECT 45 44 221 CONECT 46 44 47 222 CONECT 47 46 41 223 CONECT 48 6 49 224 225 CONECT 49 48 50 CONECT 50 49 51 226 227 CONECT 51 50 52 147 228 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 229 CONECT 55 54 56 60 230 CONECT 56 55 57 231 232 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 233 CONECT 60 55 61 62 CONECT 61 60 CONECT 62 60 63 234 CONECT 63 62 64 69 235 CONECT 64 63 65 236 237 CONECT 65 64 66 238 239 CONECT 66 65 67 240 241 CONECT 67 66 68 242 243 CONECT 68 67 244 245 CONECT 69 63 70 71 CONECT 70 69 CONECT 71 69 72 246 CONECT 72 71 73 80 247 CONECT 73 72 74 248 249 CONECT 74 73 75 79 CONECT 75 74 76 250 CONECT 76 75 77 251 CONECT 77 76 78 252 CONECT 78 77 79 253 CONECT 79 78 74 254 CONECT 80 72 81 82 CONECT 81 80 CONECT 82 80 83 84 CONECT 83 82 CONECT 84 82 85 255 CONECT 85 84 86 145 256 CONECT 86 85 87 257 258 CONECT 87 86 88 CONECT 88 87 89 259 260 CONECT 89 88 90 101 261 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 262 263 CONECT 93 92 94 98 264 CONECT 94 93 95 265 266 CONECT 95 94 96 97 267 CONECT 96 95 268 269 270 CONECT 97 95 271 272 273 CONECT 98 93 99 100 CONECT 99 98 CONECT 100 98 274 CONECT 101 89 102 275 CONECT 102 101 103 276 277 CONECT 103 102 104 108 278 CONECT 104 103 105 279 280 CONECT 105 104 106 107 281 CONECT 106 105 282 283 284 CONECT 107 105 285 286 287 CONECT 108 103 109 288 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 112 116 289 CONECT 112 111 113 290 291 CONECT 113 112 114 115 292 CONECT 114 113 293 294 295 CONECT 115 113 296 297 298 CONECT 116 111 117 299 CONECT 117 116 118 119 CONECT 118 117 CONECT 119 117 120 123 300 CONECT 120 119 121 122 301 CONECT 121 120 302 303 304 CONECT 122 120 305 CONECT 123 119 124 306 CONECT 124 123 125 126 CONECT 125 124 CONECT 126 124 127 128 CONECT 127 126 307 308 CONECT 128 126 129 309 CONECT 129 128 130 131 CONECT 130 129 CONECT 131 129 132 139 310 CONECT 132 131 133 311 312 CONECT 133 132 134 138 CONECT 134 133 135 313 CONECT 135 134 136 314 CONECT 136 135 137 315 CONECT 137 136 138 316 CONECT 138 137 133 317 CONECT 139 131 140 318 CONECT 140 139 141 142 CONECT 141 140 CONECT 142 140 143 144 319 CONECT 143 142 320 321 322 CONECT 144 142 145 323 CONECT 145 144 146 85 CONECT 146 145 CONECT 147 51 148 324 CONECT 148 147 149 150 CONECT 149 148 CONECT 150 148 151 155 325 CONECT 151 150 152 326 327 CONECT 152 151 153 154 328 CONECT 153 152 329 330 331 CONECT 154 152 332 333 334 CONECT 155 150 156 335 CONECT 156 155 157 158 CONECT 157 156 CONECT 158 156 159 163 336 CONECT 159 158 160 337 338 CONECT 160 159 161 162 339 CONECT 161 160 340 341 342 CONECT 162 160 343 344 345 CONECT 163 158 164 346 CONECT 164 163 165 166 CONECT 165 164 CONECT 166 164 167 171 347 CONECT 167 166 168 348 349 CONECT 168 167 169 170 350 CONECT 169 168 351 352 353 CONECT 170 168 354 355 356 CONECT 171 166 172 357 CONECT 172 171 173 174 CONECT 173 172 CONECT 174 172 175 176 CONECT 175 174 358 359 CONECT 176 174 177 360 CONECT 177 176 178 179 CONECT 178 177 CONECT 179 177 180 181 361 CONECT 180 179 362 363 364 CONECT 181 179 182 365 CONECT 182 181 183 2 CONECT 183 182 CONECT 184 1 CONECT 185 1 CONECT 186 3 CONECT 187 6 CONECT 188 7 CONECT 189 10 CONECT 190 11 CONECT 191 11 CONECT 192 12 CONECT 193 13 CONECT 194 13 CONECT 195 13 CONECT 196 14 CONECT 197 14 CONECT 198 14 CONECT 199 15 CONECT 200 18 CONECT 201 19 CONECT 202 19 CONECT 203 22 CONECT 204 23 CONECT 205 26 CONECT 206 26 CONECT 207 27 CONECT 208 30 CONECT 209 30 CONECT 210 31 CONECT 211 34 CONECT 212 34 CONECT 213 35 CONECT 214 38 CONECT 215 39 CONECT 216 39 CONECT 217 40 CONECT 218 40 CONECT 219 42 CONECT 220 43 CONECT 221 45 CONECT 222 46 CONECT 223 47 CONECT 224 48 CONECT 225 48 CONECT 226 50 CONECT 227 50 CONECT 228 51 CONECT 229 54 CONECT 230 55 CONECT 231 56 CONECT 232 56 CONECT 233 59 CONECT 234 62 CONECT 235 63 CONECT 236 64 CONECT 237 64 CONECT 238 65 CONECT 239 65 CONECT 240 66 CONECT 241 66 CONECT 242 67 CONECT 243 67 CONECT 244 68 CONECT 245 68 CONECT 246 71 CONECT 247 72 CONECT 248 73 CONECT 249 73 CONECT 250 75 CONECT 251 76 CONECT 252 77 CONECT 253 78 CONECT 254 79 CONECT 255 84 CONECT 256 85 CONECT 257 86 CONECT 258 86 CONECT 259 88 CONECT 260 88 CONECT 261 89 CONECT 262 92 CONECT 263 92 CONECT 264 93 CONECT 265 94 CONECT 266 94 CONECT 267 95 CONECT 268 96 CONECT 269 96 CONECT 270 96 CONECT 271 97 CONECT 272 97 CONECT 273 97 CONECT 274 100 CONECT 275 101 CONECT 276 102 CONECT 277 102 CONECT 278 103 CONECT 279 104 CONECT 280 104 CONECT 281 105 CONECT 282 106 CONECT 283 106 CONECT 284 106 CONECT 285 107 CONECT 286 107 CONECT 287 107 CONECT 288 108 CONECT 289 111 CONECT 290 112 CONECT 291 112 CONECT 292 113 CONECT 293 114 CONECT 294 114 CONECT 295 114 CONECT 296 115 CONECT 297 115 CONECT 298 115 CONECT 299 116 CONECT 300 119 CONECT 301 120 CONECT 302 121 CONECT 303 121 CONECT 304 121 CONECT 305 122 CONECT 306 123 CONECT 307 127 CONECT 308 127 CONECT 309 128 CONECT 310 131 CONECT 311 132 CONECT 312 132 CONECT 313 134 CONECT 314 135 CONECT 315 136 CONECT 316 137 CONECT 317 138 CONECT 318 139 CONECT 319 142 CONECT 320 143 CONECT 321 143 CONECT 322 143 CONECT 323 144 CONECT 324 147 CONECT 325 150 CONECT 326 151 CONECT 327 151 CONECT 328 152 CONECT 329 153 CONECT 330 153 CONECT 331 153 CONECT 332 154 CONECT 333 154 CONECT 334 154 CONECT 335 155 CONECT 336 158 CONECT 337 159 CONECT 338 159 CONECT 339 160 CONECT 340 161 CONECT 341 161 CONECT 342 161 CONECT 343 162 CONECT 344 162 CONECT 345 162 CONECT 346 163 CONECT 347 166 CONECT 348 167 CONECT 349 167 CONECT 350 168 CONECT 351 169 CONECT 352 169 CONECT 353 169 CONECT 354 170 CONECT 355 170 CONECT 356 170 CONECT 357 171 CONECT 358 175 CONECT 359 175 CONECT 360 176 CONECT 361 179 CONECT 362 180 CONECT 363 180 CONECT 364 180 CONECT 365 181 MASTER 0 0 0 0 0 0 0 0 365 0 738 0 END SMILES for NP0011024 (Curvopeptin-6)[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])C(=O)[C@]([H])(N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[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 NP0011024 (Curvopeptin-6)InChI=1S/C122H182N26O33S2/c1-60(2)39-76(122(180)181)49-94(151)90-56-182-58-92(118(176)133-70(18)105(163)139-87(48-74-31-25-22-26-32-74)109(167)131-71(19)106(164)148-100(72(20)149)120(178)144-82(41-62(5)6)110(168)134-77(52-125-90)40-61(3)4)147-121(179)101(159)81(47-73-29-23-21-24-30-73)137-108(166)80(33-27-28-38-123)136-116(174)89(51-99(157)158)143-119(177)93-59-183-57-91(145-113(171)86(45-66(13)14)142-115(173)88(50-98(155)156)135-97(154)55-127-95(152)53-126-96(153)54-128-107(165)79(124)46-75-34-36-78(150)37-35-75)117(175)132-68(16)103(161)129-67(15)102(160)130-69(17)104(162)138-83(42-63(7)8)111(169)140-84(43-64(9)10)112(170)141-85(44-65(11)12)114(172)146-93/h21-26,29-32,34-37,60-67,70,72,76-77,79-93,100,125,149-150H,16-17,19,27-28,33,38-59,123-124H2,1-15,18,20H3,(H,126,153)(H,127,152)(H,128,165)(H,129,161)(H,130,160)(H,131,167)(H,132,175)(H,133,176)(H,134,168)(H,135,154)(H,136,174)(H,137,166)(H,138,162)(H,139,163)(H,140,169)(H,141,170)(H,142,173)(H,143,177)(H,144,178)(H,145,171)(H,146,172)(H,147,179)(H,148,164)(H,155,156)(H,157,158)(H,180,181)/t67-,70-,72+,76+,77+,79+,80+,81+,82+,83+,84-,85+,86+,87-,88-,89+,90-,91+,92-,93+,100+/m0/s1 3D Structure for NP0011024 (Curvopeptin-6) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C122H182N26O33S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2605.0700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2603.28040 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-{2-[(3R,6R,9R,12R,18S,21S)-24-(3-{6-amino-2-[(2R)-2-{[(3S,6R,9S,12R,18S,24S)-24-[(2R)-2-{2-[2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}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 | 2-{2-[(3R,6R,9R,12R,18S,21S)-24-(3-{6-amino-2-[(2R)-2-{[(3S,6R,9S,12R,18S,24S)-24-[(2R)-2-{2-[2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}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)CNC(=O)C(N)CC3=CC=C(O)C=C3)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/C122H182N26O33S2/c1-60(2)39-76(122(180)181)49-94(151)90-56-182-58-92(118(176)133-70(18)105(163)139-87(48-74-31-25-22-26-32-74)109(167)131-71(19)106(164)148-100(72(20)149)120(178)144-82(41-62(5)6)110(168)134-77(52-125-90)40-61(3)4)147-121(179)101(159)81(47-73-29-23-21-24-30-73)137-108(166)80(33-27-28-38-123)136-116(174)89(51-99(157)158)143-119(177)93-59-183-57-91(145-113(171)86(45-66(13)14)142-115(173)88(50-98(155)156)135-97(154)55-127-95(152)53-126-96(153)54-128-107(165)79(124)46-75-34-36-78(150)37-35-75)117(175)132-68(16)103(161)129-67(15)102(160)130-69(17)104(162)138-83(42-63(7)8)111(169)140-84(43-64(9)10)112(170)141-85(44-65(11)12)114(172)146-93/h21-26,29-32,34-37,60-67,70,72,76-77,79-93,100,125,149-150H,16-17,19,27-28,33,38-59,123-124H2,1-15,18,20H3,(H,126,153)(H,127,152)(H,128,165)(H,129,161)(H,130,160)(H,131,167)(H,132,175)(H,133,176)(H,134,168)(H,135,154)(H,136,174)(H,137,166)(H,138,162)(H,139,163)(H,140,169)(H,141,170)(H,142,173)(H,143,177)(H,144,178)(H,145,171)(H,146,172)(H,147,179)(H,148,164)(H,155,156)(H,157,158)(H,180,181) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FYDIGNARRXKELX-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 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 | NPA012060 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444828 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586463 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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