Showing NP-Card for Mersacidin (NP0005171)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:29:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:51:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005171 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mersacidin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Mersacidin belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Mersacidin is found in Bacillus. It was first documented in 1992 (PMID: 1500347). Based on a literature review a significant number of articles have been published on Mersacidin (PMID: 33689311) (PMID: 33281792) (PMID: 33094436) (PMID: 30479173). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005171 (Mersacidin)
Mrv1652307012118013D
245250 0 0 0 0 999 V2000
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125244 1 0 0 0 0
125245 1 0 0 0 0
M END
3D MOL for NP0005171 (Mersacidin)
RDKit 3D
245250 0 0 0 0 0 0 0 0999 V2000
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1 2 2 3
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125244 1 0
125245 1 0
M END
3D SDF for NP0005171 (Mersacidin)
Mrv1652307012118013D
245250 0 0 0 0 999 V2000
-3.3743 -7.3374 -1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6801 -4.1520 -3.6584 N 0 0 0 0 0 0 0 0 0 0 0 0
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2.9062 -3.6026 -3.6974 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3679 -5.1426 -2.0278 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1693 -6.2351 -2.7277 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3460 -7.4640 -1.9480 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1946 -7.5277 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6333 -8.5978 -2.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2255 -4.5119 -1.0965 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5539 -3.1066 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2493 1.3664 2.8709 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.2831 8.7939 -0.8263 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4718 7.0352 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.5203 1.0829 4.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6652 0.1635 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5152 -1.4036 -2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -0.4944 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2951 0.3638 -2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1412 0.6313 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9392 0.1713 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 -3.4223 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7361 -1.8454 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0947 -4.6550 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0111 -3.4617 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5685 -3.8955 4.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2930 -3.8532 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0703 -0.7792 -5.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0877 -1.1105 -5.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8965 0.6760 -7.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7145 2.5615 -6.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4239 0.1887 -6.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8224 1.7502 -5.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9323 2.9458 -7.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7096 1.5014 -8.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3057 1.7431 -7.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 -1.8894 -9.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 -2.4719 -8.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7520 -3.9119 -6.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1967 -6.4784 -5.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7456 -5.8661 -5.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1448 -7.1676 -4.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6885 -7.2592 -6.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
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125245 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005171
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[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])([H])N([H])C(=O)[C@]4([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]5([H])N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])S[C@@]5([H])C([H])([H])[H])C([H])([H])C5=C([H])C([H])=C([H])C([H])=C5[H])[C@]([H])(SC3([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(SC([H])([H])[C@@]([H])(N([H])C1=O)C(=O)N([H])[C@@]([H])(C(=O)N([H])\C([H])=C([H])/S[C@@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([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/C80H120N20O21S4/c1-14-40(8)61-74(115)82-24-26-122-42(10)62-76(117)87-41(9)66(107)88-48(22-23-59(105)106)68(109)92-52(71(112)95-61)35-124-44(12)64(78(119)89-49(27-37(2)3)69(110)97-62)99-72(113)53-36-125-45(13)65(98-70(111)50(29-46-19-16-15-17-20-46)90-77(118)63-43(11)123-34-47(81)67(108)96-63)79(120)91-51(28-38(4)5)80(121)100-25-18-21-54(100)73(114)86-32-57(103)84-30-55(101)83-31-56(102)85-33-58(104)94-60(39(6)7)75(116)93-53/h15-17,19-20,24,26,37-40,42-45,47-54,60-65H,9,14,18,21-23,25,27-36,81H2,1-8,10-13H3,(H,82,115)(H,83,101)(H,84,103)(H,85,102)(H,86,114)(H,87,117)(H,88,107)(H,89,119)(H,90,118)(H,91,120)(H,92,109)(H,93,116)(H,94,104)(H,95,112)(H,96,108)(H,97,110)(H,98,111)(H,99,113)(H,105,106)/b26-24-/t40-,42-,43-,44+,45+,47+,48+,49+,50-,51-,52+,53+,54+,60-,61+,62+,63+,64-,65-/m0/s1
> <INCHI_KEY>
JSWKNDSDVHJUKY-LCUIJRPUSA-N
> <FORMULA>
C80H120N20O21S4
> <MOLECULAR_WEIGHT>
1826.2
> <EXACT_MASS>
1824.78197566
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
245
> <JCHEM_AVERAGE_POLARIZABILITY>
185.19144516823079
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(1S,4R,7R,8R,11S,14R,17Z,20S,26R)-7-[(15S,18S,21R,22R,25S,30aR)-22-(2-{[(2S,6S)-6-amino-2-methyl-5-oxo-1,4-thiazepan-3-yl]formamido}-3-phenylpropanamido)-21-methyl-25-(2-methylpropyl)-1,4,7,10,13,16,23,26-octaoxo-15-(propan-2-yl)-octacosahydro-1H-pyrrolo[2,1-u]1-thia-4,7,10,13,16,19,22,25-octaazacyclooctacosane-18-amido]-14-[(2S)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptaazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid
> <JCHEM_LOGP>
-8.644891405609801
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.822027774108504
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6021271532245063
> <JCHEM_PKA_STRONGEST_BASIC>
7.7533228715072395
> <JCHEM_POLAR_SURFACE_AREA>
607.4299999999998
> <JCHEM_REFRACTIVITY>
459.2303000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,4R,7R,8R,11S,14R,17Z,20S,26R)-7-[(15S,18S,21R,22R,25S,30aR)-22-(2-{[(2S,6S)-6-amino-2-methyl-5-oxo-1,4-thiazepan-3-yl]formamido}-3-phenylpropanamido)-15-isopropyl-21-methyl-25-(2-methylpropyl)-1,4,7,10,13,16,23,26-octaoxo-icosahydro-2H-pyrrolo[2,1-u]1-thia-4,7,10,13,16,19,22,25-octaazacyclooctacosane-18-amido]-14-[(2S)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptaazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005171 (Mersacidin)
RDKit 3D
245250 0 0 0 0 0 0 0 0999 V2000
-3.3743 -7.3374 -1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8916 -6.2557 -1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7188 -4.7606 -3.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0408 -3.6377 -4.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2746 -5.1918 -3.6274 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6801 -4.1520 -3.6584 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0085 -4.2451 -3.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9062 -3.6026 -3.6974 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3679 -5.1426 -2.0278 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1693 -6.2351 -2.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 -7.4640 -1.9480 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1946 -7.5277 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6333 -8.5978 -2.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2255 -4.5119 -1.0965 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5539 -3.1066 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7908 -2.7320 -1.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6041 -1.9831 -0.7088 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0215 -1.5279 0.5974 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3895 -0.4830 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2588 -0.0639 0.9411 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1252 0.1588 2.4134 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2493 1.3664 2.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5095 0.9442 2.9143 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4239 1.8201 4.1713 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2501 1.2218 5.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 2.0384 3.8924 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7543 0.9944 3.9217 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8797 1.0572 4.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9724 1.8469 5.7039 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9386 0.2056 4.2290 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8181 -0.7261 4.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9456 -1.8043 5.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 -1.5403 6.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1412 -2.5913 6.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1413 -3.7584 5.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4549 0.5559 2.9326 N 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4878 -1.3518 2.2700 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5041 0.6185 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4941 -0.1171 1.0420 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5257 0.0360 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6363 -0.0755 -0.9253 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3717 0.3067 -1.3026 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9194 -0.9727 -1.8470 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2205 1.0192 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6160 2.5791 0.1873 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.5057 2.1014 1.7410 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9208 2.6172 1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0277 2.2032 2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4582 1.1584 1.7676 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6583 3.1833 1.6046 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3406 4.5686 1.4980 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0202 5.3111 2.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2389 5.4775 3.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9458 6.1354 4.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1053 6.5407 2.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3916 4.6751 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 4.0834 0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6491 5.3332 -0.8549 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3612 4.8720 -2.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3889 6.1831 -2.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6126 6.8316 -2.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3158 6.5766 -0.8690 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4948 7.7251 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1542 8.6412 0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0975 7.8890 -0.5141 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9316 6.9270 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2520 7.5902 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2831 8.7939 -0.8263 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4718 7.0352 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9242 5.6750 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3105 5.8724 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3395 6.5451 -1.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5084 5.3539 -0.1762 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4233 4.5013 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7170 3.8652 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6904 4.6176 1.6261 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8837 2.4467 1.3558 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6961 1.6812 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8899 0.2128 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8515 -0.1849 0.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1822 -0.7876 1.8411 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0802 -0.9878 3.2193 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5257 0.1189 4.1294 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5203 1.0829 4.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0005171 (Mersacidin)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 -3.374 -7.337 -1.632 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.892 -6.256 -1.707 0.00 0.00 C+0 HETATM 3 N UNK 0 -2.753 -5.455 -2.836 0.00 0.00 N+0 HETATM 4 C UNK 0 -1.719 -4.761 -3.516 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.041 -3.638 -4.065 0.00 0.00 O+0 HETATM 6 C UNK 0 -0.275 -5.192 -3.627 0.00 0.00 C+0 HETATM 7 N UNK 0 0.680 -4.152 -3.658 0.00 0.00 N+0 HETATM 8 C UNK 0 2.009 -4.245 -3.170 0.00 0.00 C+0 HETATM 9 O UNK 0 2.906 -3.603 -3.697 0.00 0.00 O+0 HETATM 10 C UNK 0 2.368 -5.143 -2.028 0.00 0.00 C+0 HETATM 11 C UNK 0 3.169 -6.235 -2.728 0.00 0.00 C+0 HETATM 12 C UNK 0 3.346 -7.464 -1.948 0.00 0.00 C+0 HETATM 13 C UNK 0 4.195 -7.528 -0.750 0.00 0.00 C+0 HETATM 14 C UNK 0 3.633 -8.598 -2.915 0.00 0.00 C+0 HETATM 15 N UNK 0 3.225 -4.512 -1.097 0.00 0.00 N+0 HETATM 16 C UNK 0 3.554 -3.107 -0.934 0.00 0.00 C+0 HETATM 17 O UNK 0 4.791 -2.732 -1.066 0.00 0.00 O+0 HETATM 18 C UNK 0 2.604 -1.983 -0.709 0.00 0.00 C+0 HETATM 19 N UNK 0 3.022 -1.528 0.597 0.00 0.00 N+0 HETATM 20 C UNK 0 2.389 -0.483 1.307 0.00 0.00 C+0 HETATM 21 O UNK 0 1.259 -0.064 0.941 0.00 0.00 O+0 HETATM 22 C UNK 0 3.125 0.159 2.413 0.00 0.00 C+0 HETATM 23 C UNK 0 2.249 1.366 2.871 0.00 0.00 C+0 HETATM 24 S UNK 0 0.509 0.944 2.914 0.00 0.00 S+0 HETATM 25 C UNK 0 -0.424 1.820 4.171 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.250 1.222 5.568 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.786 2.038 3.892 0.00 0.00 C+0 HETATM 28 N UNK 0 -2.754 0.994 3.922 0.00 0.00 N+0 HETATM 29 C UNK 0 -3.880 1.057 4.732 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.972 1.847 5.704 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.939 0.206 4.229 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.818 -0.726 4.959 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.946 -1.804 5.401 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.053 -1.540 6.442 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.141 -2.591 6.595 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.141 -3.758 5.782 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.086 -3.932 4.822 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.008 -2.948 4.626 0.00 0.00 C+0 HETATM 39 N UNK 0 -5.455 0.556 2.933 0.00 0.00 N+0 HETATM 40 C UNK 0 -6.390 -0.105 2.295 0.00 0.00 C+0 HETATM 41 O UNK 0 -6.488 -1.352 2.270 0.00 0.00 O+0 HETATM 42 C UNK 0 -7.504 0.619 1.689 0.00 0.00 C+0 HETATM 43 N UNK 0 -8.494 -0.117 1.042 0.00 0.00 N+0 HETATM 44 C UNK 0 -8.526 0.036 -0.430 0.00 0.00 C+0 HETATM 45 O UNK 0 -9.636 -0.076 -0.925 0.00 0.00 O+0 HETATM 46 C UNK 0 -7.372 0.307 -1.303 0.00 0.00 C+0 HETATM 47 N UNK 0 -6.919 -0.973 -1.847 0.00 0.00 N+0 HETATM 48 C UNK 0 -6.221 1.019 -0.715 0.00 0.00 C+0 HETATM 49 S UNK 0 -6.616 2.579 0.187 0.00 0.00 S+0 HETATM 50 C UNK 0 -7.506 2.101 1.741 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.921 2.617 1.701 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.028 2.203 2.333 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.458 1.158 1.768 0.00 0.00 O+0 HETATM 54 N UNK 0 -2.658 3.183 1.605 0.00 0.00 N+0 HETATM 55 C UNK 0 -2.341 4.569 1.498 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.020 5.311 2.715 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.239 5.478 3.595 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.946 6.135 4.921 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.105 6.541 2.837 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.392 4.675 0.367 0.00 0.00 C+0 HETATM 61 O UNK 0 -0.267 4.083 0.604 0.00 0.00 O+0 HETATM 62 N UNK 0 -1.649 5.333 -0.855 0.00 0.00 N+0 HETATM 63 C UNK 0 -1.361 4.872 -2.224 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.389 6.183 -2.961 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.613 6.832 -2.353 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.316 6.577 -0.869 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.495 7.725 -0.374 0.00 0.00 C+0 HETATM 68 O UNK 0 -2.154 8.641 0.236 0.00 0.00 O+0 HETATM 69 N UNK 0 -0.098 7.889 -0.514 0.00 0.00 N+0 HETATM 70 C UNK 0 0.932 6.927 -0.260 0.00 0.00 C+0 HETATM 71 C UNK 0 2.252 7.590 -0.374 0.00 0.00 C+0 HETATM 72 O UNK 0 2.283 8.794 -0.826 0.00 0.00 O+0 HETATM 73 N UNK 0 3.472 7.035 0.011 0.00 0.00 N+0 HETATM 74 C UNK 0 3.924 5.675 -0.206 0.00 0.00 C+0 HETATM 75 C UNK 0 5.311 5.872 -0.766 0.00 0.00 C+0 HETATM 76 O UNK 0 5.340 6.545 -1.838 0.00 0.00 O+0 HETATM 77 N UNK 0 6.508 5.354 -0.176 0.00 0.00 N+0 HETATM 78 C UNK 0 6.423 4.501 0.948 0.00 0.00 C+0 HETATM 79 C UNK 0 7.717 3.865 1.323 0.00 0.00 C+0 HETATM 80 O UNK 0 8.690 4.618 1.626 0.00 0.00 O+0 HETATM 81 N UNK 0 7.884 2.447 1.356 0.00 0.00 N+0 HETATM 82 C UNK 0 6.696 1.681 1.141 0.00 0.00 C+0 HETATM 83 C UNK 0 6.890 0.213 1.080 0.00 0.00 C+0 HETATM 84 O UNK 0 7.851 -0.185 0.278 0.00 0.00 O+0 HETATM 85 N UNK 0 6.182 -0.788 1.841 0.00 0.00 N+0 HETATM 86 C UNK 0 6.080 -0.988 3.219 0.00 0.00 C+0 HETATM 87 C UNK 0 6.526 0.119 4.129 0.00 0.00 C+0 HETATM 88 C UNK 0 5.520 1.083 4.603 0.00 0.00 C+0 HETATM 89 C UNK 0 7.454 -0.358 5.183 0.00 0.00 C+0 HETATM 90 C UNK 0 4.653 -1.359 3.661 0.00 0.00 C+0 HETATM 91 O UNK 0 4.476 -2.474 4.246 0.00 0.00 O+0 HETATM 92 N UNK 0 3.467 -0.571 3.534 0.00 0.00 N+0 HETATM 93 C UNK 0 2.833 -0.756 -1.622 0.00 0.00 C+0 HETATM 94 C UNK 0 4.231 -0.633 -2.102 0.00 0.00 C+0 HETATM 95 S UNK 0 1.641 -0.676 -2.933 0.00 0.00 S+0 HETATM 96 C UNK 0 0.096 0.167 -2.491 0.00 0.00 C+0 HETATM 97 C UNK 0 -1.110 -0.771 -2.545 0.00 0.00 C+0 HETATM 98 N UNK 0 -1.831 -0.783 -1.313 0.00 0.00 N+0 HETATM 99 C UNK 0 -2.393 -1.947 -0.628 0.00 0.00 C+0 HETATM 100 O UNK 0 -3.632 -1.867 -0.337 0.00 0.00 O+0 HETATM 101 C UNK 0 -1.596 -3.161 -0.358 0.00 0.00 C+0 HETATM 102 C UNK 0 -1.005 -2.864 1.085 0.00 0.00 C+0 HETATM 103 C UNK 0 -0.073 -3.985 1.231 0.00 0.00 C+0 HETATM 104 C UNK 0 -0.044 -4.677 2.534 0.00 0.00 C+0 HETATM 105 O UNK 0 0.142 -5.966 2.588 0.00 0.00 O+0 HETATM 106 O UNK 0 -0.311 -3.999 3.720 0.00 0.00 O+0 HETATM 107 N UNK 0 -2.500 -4.218 -0.032 0.00 0.00 N+0 HETATM 108 C UNK 0 -2.588 -5.571 -0.324 0.00 0.00 C+0 HETATM 109 O UNK 0 -2.298 -6.461 0.559 0.00 0.00 O+0 HETATM 110 C UNK 0 -2.051 -0.253 -3.587 0.00 0.00 C+0 HETATM 111 O UNK 0 -2.928 0.552 -3.158 0.00 0.00 O+0 HETATM 112 N UNK 0 -2.100 -0.593 -4.947 0.00 0.00 N+0 HETATM 113 C UNK 0 -0.985 -0.660 -5.782 0.00 0.00 C+0 HETATM 114 C UNK 0 -0.702 0.701 -6.484 0.00 0.00 C+0 HETATM 115 C UNK 0 -1.641 1.691 -5.823 0.00 0.00 C+0 HETATM 116 C UNK 0 0.763 0.993 -6.256 0.00 0.00 C+0 HETATM 117 C UNK 0 1.216 1.962 -7.347 0.00 0.00 C+0 HETATM 118 C UNK 0 -1.372 -1.479 -7.053 0.00 0.00 C+0 HETATM 119 O UNK 0 -2.603 -1.670 -7.255 0.00 0.00 O+0 HETATM 120 N UNK 0 -0.458 -2.006 -7.966 0.00 0.00 N+0 HETATM 121 C UNK 0 0.727 -2.691 -7.626 0.00 0.00 C+0 HETATM 122 C UNK 0 0.814 -3.619 -6.688 0.00 0.00 C+0 HETATM 123 S UNK 0 -0.674 -4.415 -6.125 0.00 0.00 S+0 HETATM 124 C UNK 0 -0.349 -5.818 -5.045 0.00 0.00 C+0 HETATM 125 C UNK 0 0.905 -6.531 -5.311 0.00 0.00 C+0 HETATM 126 H UNK 0 -3.836 -8.111 -2.408 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.055 -8.002 -0.715 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.703 -5.454 -3.418 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.133 -5.974 -2.894 0.00 0.00 H+0 HETATM 130 H UNK 0 0.405 -3.261 -4.131 0.00 0.00 H+0 HETATM 131 H UNK 0 1.538 -5.676 -1.540 0.00 0.00 H+0 HETATM 132 H UNK 0 3.247 -6.186 -3.771 0.00 0.00 H+0 HETATM 133 H UNK 0 4.335 -5.794 -2.503 0.00 0.00 H+0 HETATM 134 H UNK 0 2.266 -7.660 -1.507 0.00 0.00 H+0 HETATM 135 H UNK 0 3.784 -7.380 0.234 0.00 0.00 H+0 HETATM 136 H UNK 0 4.674 -8.609 -0.698 0.00 0.00 H+0 HETATM 137 H UNK 0 5.174 -6.935 -0.920 0.00 0.00 H+0 HETATM 138 H UNK 0 4.750 -8.747 -2.941 0.00 0.00 H+0 HETATM 139 H UNK 0 3.325 -8.287 -3.955 0.00 0.00 H+0 HETATM 140 H UNK 0 3.166 -9.497 -2.566 0.00 0.00 H+0 HETATM 141 H UNK 0 3.724 -5.122 -0.361 0.00 0.00 H+0 HETATM 142 H UNK 0 1.566 -2.224 -0.767 0.00 0.00 H+0 HETATM 143 H UNK 0 3.721 -2.092 1.187 0.00 0.00 H+0 HETATM 144 H UNK 0 3.983 0.632 1.863 0.00 0.00 H+0 HETATM 145 H UNK 0 2.571 1.617 3.888 0.00 0.00 H+0 HETATM 146 H UNK 0 2.456 2.202 2.190 0.00 0.00 H+0 HETATM 147 H UNK 0 0.068 2.854 4.264 0.00 0.00 H+0 HETATM 148 H UNK 0 0.768 0.908 5.671 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.457 2.050 6.289 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.026 0.425 5.728 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.313 2.905 4.372 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.621 0.069 3.408 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.848 1.266 4.579 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.658 -1.015 4.429 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.126 -0.251 5.917 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.994 -0.641 6.917 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.366 -2.437 7.308 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.468 -4.528 6.047 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.172 -4.822 4.239 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.786 -3.065 3.846 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.679 1.154 2.265 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.101 0.502 2.890 0.00 0.00 H+0 HETATM 163 H UNK 0 -9.207 -0.740 1.458 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.761 0.910 -2.137 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.974 -0.862 -2.138 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.081 -1.701 -1.108 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.512 0.363 -0.166 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.611 1.396 -1.591 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.018 2.525 2.589 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.971 3.609 2.229 0.00 0.00 H+0 HETATM 171 H UNK 0 -9.334 2.691 0.680 0.00 0.00 H+0 HETATM 172 H UNK 0 -9.629 1.967 2.285 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.437 2.836 0.945 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.339 5.025 1.160 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.590 6.281 2.490 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.215 4.772 3.324 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.890 4.624 3.714 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.558 5.603 5.738 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.238 7.175 4.985 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.898 5.978 5.262 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.613 7.149 3.588 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.491 7.116 2.147 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.881 6.037 2.252 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.423 4.337 -2.273 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.220 4.275 -2.609 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.546 6.040 -4.051 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.500 6.802 -2.771 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.534 6.331 -2.612 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.614 7.930 -2.509 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.248 6.511 -0.289 0.00 0.00 H+0 HETATM 191 H UNK 0 0.199 8.863 -0.849 0.00 0.00 H+0 HETATM 192 H UNK 0 0.862 6.545 0.816 0.00 0.00 H+0 HETATM 193 H UNK 0 0.923 6.035 -0.879 0.00 0.00 H+0 HETATM 194 H UNK 0 4.184 7.654 0.504 0.00 0.00 H+0 HETATM 195 H UNK 0 3.315 5.173 -0.972 0.00 0.00 H+0 HETATM 196 H UNK 0 3.930 5.063 0.675 0.00 0.00 H+0 HETATM 197 H UNK 0 7.412 5.653 -0.611 0.00 0.00 H+0 HETATM 198 H UNK 0 5.955 4.977 1.842 0.00 0.00 H+0 HETATM 199 H UNK 0 5.726 3.669 0.640 0.00 0.00 H+0 HETATM 200 H UNK 0 8.818 2.007 1.528 0.00 0.00 H+0 HETATM 201 H UNK 0 6.371 1.916 0.057 0.00 0.00 H+0 HETATM 202 H UNK 0 5.883 1.966 1.810 0.00 0.00 H+0 HETATM 203 H UNK 0 5.786 -1.572 1.228 0.00 0.00 H+0 HETATM 204 H UNK 0 6.703 -1.874 3.473 0.00 0.00 H+0 HETATM 205 H UNK 0 7.232 0.740 3.419 0.00 0.00 H+0 HETATM 206 H UNK 0 4.972 1.714 3.987 0.00 0.00 H+0 HETATM 207 H UNK 0 4.849 0.406 5.301 0.00 0.00 H+0 HETATM 208 H UNK 0 6.040 1.686 5.429 0.00 0.00 H+0 HETATM 209 H UNK 0 8.342 0.297 5.328 0.00 0.00 H+0 HETATM 210 H UNK 0 6.923 -0.424 6.167 0.00 0.00 H+0 HETATM 211 H UNK 0 7.785 -1.415 4.909 0.00 0.00 H+0 HETATM 212 H UNK 0 2.834 -0.570 4.406 0.00 0.00 H+0 HETATM 213 H UNK 0 2.665 0.164 -0.987 0.00 0.00 H+0 HETATM 214 H UNK 0 4.515 -1.404 -2.828 0.00 0.00 H+0 HETATM 215 H UNK 0 4.934 -0.494 -1.260 0.00 0.00 H+0 HETATM 216 H UNK 0 4.295 0.364 -2.651 0.00 0.00 H+0 HETATM 217 H UNK 0 0.014 1.038 -3.214 0.00 0.00 H+0 HETATM 218 H UNK 0 0.141 0.631 -1.497 0.00 0.00 H+0 HETATM 219 H UNK 0 -0.688 -1.743 -2.798 0.00 0.00 H+0 HETATM 220 H UNK 0 -1.939 0.171 -0.865 0.00 0.00 H+0 HETATM 221 H UNK 0 -0.811 -3.422 -1.001 0.00 0.00 H+0 HETATM 222 H UNK 0 -1.875 -3.025 1.793 0.00 0.00 H+0 HETATM 223 H UNK 0 -0.736 -1.845 1.133 0.00 0.00 H+0 HETATM 224 H UNK 0 0.095 -4.655 0.419 0.00 0.00 H+0 HETATM 225 H UNK 0 1.011 -3.462 1.311 0.00 0.00 H+0 HETATM 226 H UNK 0 0.569 -3.896 4.259 0.00 0.00 H+0 HETATM 227 H UNK 0 -3.293 -3.853 0.637 0.00 0.00 H+0 HETATM 228 H UNK 0 -3.070 -0.779 -5.340 0.00 0.00 H+0 HETATM 229 H UNK 0 -0.088 -1.111 -5.423 0.00 0.00 H+0 HETATM 230 H UNK 0 -0.897 0.676 -7.520 0.00 0.00 H+0 HETATM 231 H UNK 0 -1.367 2.087 -4.874 0.00 0.00 H+0 HETATM 232 H UNK 0 -2.666 1.223 -5.827 0.00 0.00 H+0 HETATM 233 H UNK 0 -1.714 2.562 -6.531 0.00 0.00 H+0 HETATM 234 H UNK 0 1.424 0.189 -6.096 0.00 0.00 H+0 HETATM 235 H UNK 0 0.822 1.750 -5.351 0.00 0.00 H+0 HETATM 236 H UNK 0 0.932 2.946 -7.265 0.00 0.00 H+0 HETATM 237 H UNK 0 0.710 1.501 -8.305 0.00 0.00 H+0 HETATM 238 H UNK 0 2.306 1.743 -7.543 0.00 0.00 H+0 HETATM 239 H UNK 0 -0.597 -1.889 -9.030 0.00 0.00 H+0 HETATM 240 H UNK 0 1.669 -2.472 -8.156 0.00 0.00 H+0 HETATM 241 H UNK 0 1.752 -3.912 -6.261 0.00 0.00 H+0 HETATM 242 H UNK 0 -1.197 -6.478 -5.020 0.00 0.00 H+0 HETATM 243 H UNK 0 1.746 -5.866 -5.569 0.00 0.00 H+0 HETATM 244 H UNK 0 1.145 -7.168 -4.440 0.00 0.00 H+0 HETATM 245 H UNK 0 0.689 -7.259 -6.153 0.00 0.00 H+0 CONECT 1 2 126 127 CONECT 2 1 3 108 CONECT 3 2 4 128 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 124 129 CONECT 7 6 8 130 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 15 131 CONECT 11 10 12 132 133 CONECT 12 11 13 14 134 CONECT 13 12 135 136 137 CONECT 14 12 138 139 140 CONECT 15 10 16 141 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 93 142 CONECT 19 18 20 143 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 92 144 CONECT 23 22 24 145 146 CONECT 24 23 25 CONECT 25 24 26 27 147 CONECT 26 25 148 149 150 CONECT 27 25 28 52 151 CONECT 28 27 29 152 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 39 153 CONECT 32 31 33 154 155 CONECT 33 32 34 38 CONECT 34 33 35 156 CONECT 35 34 36 157 CONECT 36 35 37 158 CONECT 37 36 38 159 CONECT 38 37 33 160 CONECT 39 31 40 161 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 50 162 CONECT 43 42 44 163 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 48 164 CONECT 47 46 165 166 CONECT 48 46 49 167 168 CONECT 49 48 50 CONECT 50 49 51 42 169 CONECT 51 50 170 171 172 CONECT 52 27 53 54 CONECT 53 52 CONECT 54 52 55 173 CONECT 55 54 56 60 174 CONECT 56 55 57 175 176 CONECT 57 56 58 59 177 CONECT 58 57 178 179 180 CONECT 59 57 181 182 183 CONECT 60 55 61 62 CONECT 61 60 CONECT 62 60 63 66 CONECT 63 62 64 184 185 CONECT 64 63 65 186 187 CONECT 65 64 66 188 189 CONECT 66 65 67 62 190 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 191 CONECT 70 69 71 192 193 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 194 CONECT 74 73 75 195 196 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 197 CONECT 78 77 79 198 199 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 200 CONECT 82 81 83 201 202 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 203 CONECT 86 85 87 90 204 CONECT 87 86 88 89 205 CONECT 88 87 206 207 208 CONECT 89 87 209 210 211 CONECT 90 86 91 92 CONECT 91 90 CONECT 92 90 22 212 CONECT 93 18 94 95 213 CONECT 94 93 214 215 216 CONECT 95 93 96 CONECT 96 95 97 217 218 CONECT 97 96 98 110 219 CONECT 98 97 99 220 CONECT 99 98 100 101 CONECT 100 99 CONECT 101 99 102 107 221 CONECT 102 101 103 222 223 CONECT 103 102 104 224 225 CONECT 104 103 105 106 CONECT 105 104 CONECT 106 104 226 CONECT 107 101 108 227 CONECT 108 107 109 2 CONECT 109 108 CONECT 110 97 111 112 CONECT 111 110 CONECT 112 110 113 228 CONECT 113 112 114 118 229 CONECT 114 113 115 116 230 CONECT 115 114 231 232 233 CONECT 116 114 117 234 235 CONECT 117 116 236 237 238 CONECT 118 113 119 120 CONECT 119 118 CONECT 120 118 121 239 CONECT 121 120 122 240 CONECT 122 121 123 241 CONECT 123 122 124 CONECT 124 123 125 6 242 CONECT 125 124 243 244 245 CONECT 126 1 CONECT 127 1 CONECT 128 3 CONECT 129 6 CONECT 130 7 CONECT 131 10 CONECT 132 11 CONECT 133 11 CONECT 134 12 CONECT 135 13 CONECT 136 13 CONECT 137 13 CONECT 138 14 CONECT 139 14 CONECT 140 14 CONECT 141 15 CONECT 142 18 CONECT 143 19 CONECT 144 22 CONECT 145 23 CONECT 146 23 CONECT 147 25 CONECT 148 26 CONECT 149 26 CONECT 150 26 CONECT 151 27 CONECT 152 28 CONECT 153 31 CONECT 154 32 CONECT 155 32 CONECT 156 34 CONECT 157 35 CONECT 158 36 CONECT 159 37 CONECT 160 38 CONECT 161 39 CONECT 162 42 CONECT 163 43 CONECT 164 46 CONECT 165 47 CONECT 166 47 CONECT 167 48 CONECT 168 48 CONECT 169 50 CONECT 170 51 CONECT 171 51 CONECT 172 51 CONECT 173 54 CONECT 174 55 CONECT 175 56 CONECT 176 56 CONECT 177 57 CONECT 178 58 CONECT 179 58 CONECT 180 58 CONECT 181 59 CONECT 182 59 CONECT 183 59 CONECT 184 63 CONECT 185 63 CONECT 186 64 CONECT 187 64 CONECT 188 65 CONECT 189 65 CONECT 190 66 CONECT 191 69 CONECT 192 70 CONECT 193 70 CONECT 194 73 CONECT 195 74 CONECT 196 74 CONECT 197 77 CONECT 198 78 CONECT 199 78 CONECT 200 81 CONECT 201 82 CONECT 202 82 CONECT 203 85 CONECT 204 86 CONECT 205 87 CONECT 206 88 CONECT 207 88 CONECT 208 88 CONECT 209 89 CONECT 210 89 CONECT 211 89 CONECT 212 92 CONECT 213 93 CONECT 214 94 CONECT 215 94 CONECT 216 94 CONECT 217 96 CONECT 218 96 CONECT 219 97 CONECT 220 98 CONECT 221 101 CONECT 222 102 CONECT 223 102 CONECT 224 103 CONECT 225 103 CONECT 226 106 CONECT 227 107 CONECT 228 112 CONECT 229 113 CONECT 230 114 CONECT 231 115 CONECT 232 115 CONECT 233 115 CONECT 234 116 CONECT 235 116 CONECT 236 117 CONECT 237 117 CONECT 238 117 CONECT 239 120 CONECT 240 121 CONECT 241 122 CONECT 242 124 CONECT 243 125 CONECT 244 125 CONECT 245 125 MASTER 0 0 0 0 0 0 0 0 245 0 500 0 END SMILES for NP0005171 (Mersacidin)[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[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])([H])N([H])C(=O)[C@]4([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]5([H])N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])S[C@@]5([H])C([H])([H])[H])C([H])([H])C5=C([H])C([H])=C([H])C([H])=C5[H])[C@]([H])(SC3([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(SC([H])([H])[C@@]([H])(N([H])C1=O)C(=O)N([H])[C@@]([H])(C(=O)N([H])\C([H])=C([H])/S[C@@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([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 NP0005171 (Mersacidin)InChI=1S/C80H120N20O21S4/c1-14-40(8)61-74(115)82-24-26-122-42(10)62-76(117)87-41(9)66(107)88-48(22-23-59(105)106)68(109)92-52(71(112)95-61)35-124-44(12)64(78(119)89-49(27-37(2)3)69(110)97-62)99-72(113)53-36-125-45(13)65(98-70(111)50(29-46-19-16-15-17-20-46)90-77(118)63-43(11)123-34-47(81)67(108)96-63)79(120)91-51(28-38(4)5)80(121)100-25-18-21-54(100)73(114)86-32-57(103)84-30-55(101)83-31-56(102)85-33-58(104)94-60(39(6)7)75(116)93-53/h15-17,19-20,24,26,37-40,42-45,47-54,60-65H,9,14,18,21-23,25,27-36,81H2,1-8,10-13H3,(H,82,115)(H,83,101)(H,84,103)(H,85,102)(H,86,114)(H,87,117)(H,88,107)(H,89,119)(H,90,118)(H,91,120)(H,92,109)(H,93,116)(H,94,104)(H,95,112)(H,96,108)(H,97,110)(H,98,111)(H,99,113)(H,105,106)/b26-24-/t40-,42-,43-,44+,45+,47+,48+,49+,50-,51-,52+,53+,54+,60-,61+,62+,63+,64-,65-/m0/s1 3D Structure for NP0005171 (Mersacidin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C80H120N20O21S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1826.2000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1824.78198 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(1S,4R,7R,8R,11S,14R,17Z,20S,26R)-7-[(15S,18S,21R,22R,25S,30aR)-22-(2-{[(2S,6S)-6-amino-2-methyl-5-oxo-1,4-thiazepan-3-yl]formamido}-3-phenylpropanamido)-21-methyl-25-(2-methylpropyl)-1,4,7,10,13,16,23,26-octaoxo-15-(propan-2-yl)-octacosahydro-1H-pyrrolo[2,1-u]1-thia-4,7,10,13,16,19,22,25-octaazacyclooctacosane-18-amido]-14-[(2S)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptaazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(1S,4R,7R,8R,11S,14R,17Z,20S,26R)-7-[(15S,18S,21R,22R,25S,30aR)-22-(2-{[(2S,6S)-6-amino-2-methyl-5-oxo-1,4-thiazepan-3-yl]formamido}-3-phenylpropanamido)-15-isopropyl-21-methyl-25-(2-methylpropyl)-1,4,7,10,13,16,23,26-octaoxo-icosahydro-2H-pyrrolo[2,1-u]1-thia-4,7,10,13,16,19,22,25-octaazacyclooctacosane-18-amido]-14-[(2S)-butan-2-yl]-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptaazabicyclo[9.9.8]octacos-17-en-26-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1NC(=O)C2CSC(C)C(NC(=O)C3CSC(C)C(NC(=O)C(CC4=CC=CC=C4)NC(=O)C4NC(=O)C(N)CSC4C)C(=O)NC(CC(C)C)C(=O)N4CCCC4C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)N3)C(=O)NC(CC(C)C)C(=O)NC(C(C)S\C=C/NC1=O)C(=O)NC(=C)C(=O)NC(CCC(O)=O)C(=O)N2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C80H120N20O21S4/c1-14-40(8)61-74(115)82-24-26-122-42(10)62-76(117)87-41(9)66(107)88-48(22-23-59(105)106)68(109)92-52(71(112)95-61)35-124-44(12)64(78(119)89-49(27-37(2)3)69(110)97-62)99-72(113)53-36-125-45(13)65(98-70(111)50(29-46-19-16-15-17-20-46)90-77(118)63-43(11)123-34-47(81)67(108)96-63)79(120)91-51(28-38(4)5)80(121)100-25-18-21-54(100)73(114)86-32-57(103)84-30-55(101)83-31-56(102)85-33-58(104)94-60(39(6)7)75(116)93-53/h15-17,19-20,24,26,37-40,42-45,47-54,60-65H,9,14,18,21-23,25,27-36,81H2,1-8,10-13H3,(H,82,115)(H,83,101)(H,84,103)(H,85,102)(H,86,114)(H,87,117)(H,88,107)(H,89,119)(H,90,118)(H,91,120)(H,92,109)(H,93,116)(H,94,104)(H,95,112)(H,96,108)(H,97,110)(H,98,111)(H,99,113)(H,105,106)/b26-24- | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JSWKNDSDVHJUKY-LCUIJRPUSA-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 | NPA020628 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444907 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16172942 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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