Showing NP-Card for kendarimide A (NP0027237)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:55:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:53:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0027237 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | kendarimide A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | kendarimide A is found in Haliclona sp. kendarimide A was first documented in 2004 (Aoki, S., et al.). Based on a literature review very few articles have been published on Kendarimide A. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0027237 (kendarimide A)
Mrv1652306192120553D
248251 0 0 0 0 999 V2000
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M END
3D MOL for NP0027237 (kendarimide A)
RDKit 3D
248251 0 0 0 0 0 0 0 0999 V2000
1.9470 3.7163 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0027237 (kendarimide A)
Mrv1652306192120553D
248251 0 0 0 0 999 V2000
1.9470 3.7163 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0044 1.5085 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0236 1.5713 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7164 0.2332 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4298 1.7937 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2744 0.5709 -3.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7620 -0.2770 -3.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1206 0.5184 6.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0021 2.7823 4.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3794 8.8643 2.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8719 7.2067 3.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0066 7.5978 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7590 10.6133 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5497 9.4761 3.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1585 11.1690 4.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8245 12.6659 4.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1926 13.1625 5.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9645 11.5551 4.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3547 9.4361 3.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9949 8.9076 2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5963 11.4398 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5025 14.7739 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5257 15.6448 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2292 14.5803 2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5112 14.3860 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7259 12.8913 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 12.4177 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8438 12.8082 -2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6700 14.0873 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
113108 1 0 0 0 0
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72186 1 0 0 0 0
M END
> <DATABASE_ID>
NP0027237
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C([H])([H])C2([H])[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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])SSC1([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C83H134N14O15S2/c1-29-53(14)70(97(28)75(104)59(43-57-38-34-31-35-39-57)85-71(100)60-40-41-63(99)88(60)19)83(112)87(18)55(16)74(103)92(23)67(50(8)9)80(109)95(26)69(52(12)13)82(111)96(27)68(51(10)11)81(110)93(24)64(47(2)3)77(106)86(17)54(15)73(102)91(22)66(49(6)7)79(108)94(25)65(48(4)5)78(107)90(21)62-46-114-113-45-61(89(20)76(62)105)72(101)84-58(44-98)42-56-36-32-30-33-37-56/h30-39,47-55,58-62,64-70,98H,29,40-46H2,1-28H3,(H,84,101)(H,85,100)/t53-,54-,55-,58-,59-,60-,61-,62-,64-,65-,66-,67-,68-,69-,70-/m0/s1
> <INCHI_KEY>
VAUZQYYLEOVLHG-HZGBYFRMSA-N
> <FORMULA>
C83H134N14O15S2
> <MOLECULAR_WEIGHT>
1632.19
> <EXACT_MASS>
1630.959452019
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
248
> <JCHEM_AVERAGE_POLARIZABILITY>
177.4288539986241
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R,7R)-7-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-N,3-dimethyl-2-[(2S)-N-methyl-2-{[(2S)-1-methyl-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanamido]pentanamido]-N-methylpropanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N-methylpropanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-6-oxo-1,2,5-dithiazocane-4-carboxamide
> <JCHEM_LOGP>
4.253648000666674
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.64255913534177
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.387802663958027
> <JCHEM_PKA_STRONGEST_BASIC>
-1.9183881973986154
> <JCHEM_POLAR_SURFACE_AREA>
322.15
> <JCHEM_REFRACTIVITY>
442.53239999999977
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R)-7-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-N,3-dimethyl-2-[(2S)-N-methyl-2-{[(2S)-1-methyl-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanamido]pentanamido]-N-methylpropanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N-methylpropanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-6-oxo-1,2,5-dithiazocane-4-carboxamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0027237 (kendarimide A)
RDKit 3D
248251 0 0 0 0 0 0 0 0999 V2000
1.9470 3.7163 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 4.8520 1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4104 5.7143 0.2518 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3869 6.3044 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5631 6.8118 0.7791 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6508 6.2429 1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3949 6.0707 2.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9268 5.9928 1.2420 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2593 5.9415 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0102 5.7664 2.2252 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3500 6.3853 1.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2028 4.2483 2.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3750 3.4832 1.5213 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1832 3.7723 3.7835 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0926 4.6546 4.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4909 2.3404 4.0268 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5147 1.3214 3.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 0.3367 2.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1325 1.4441 3.5064 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5121 2.5780 4.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2604 0.2893 3.1668 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4582 -0.3793 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3972 -1.6103 1.6490 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5169 0.4118 0.6028 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3657 1.8579 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9900 -0.2846 -0.6344 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9702 -1.3310 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4077 -2.4295 -1.5829 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3702 -1.0200 -1.4212 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9430 0.2890 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2834 -2.1092 -1.8630 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6497 -2.1055 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6934 -1.8362 -1.7160 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 -2.4320 0.2522 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4956 -2.5601 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0309 -2.4648 0.8730 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0829 -2.4920 2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9499 -3.5788 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1620 -3.3521 0.1695 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 -4.8318 -0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1827 -5.3493 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1050 -5.5733 -1.1451 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1305 -5.9428 -2.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9500 -6.2307 -2.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6085 -5.9750 -3.6373 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9327 -5.4853 -4.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5481 -6.1149 -4.6781 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7020 -7.4326 -4.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4852 -7.3513 -4.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2851 -8.6872 -4.4019 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6950 -8.9129 -4.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3309 -9.8100 -4.1722 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8106 -11.2003 -4.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6033 -12.5733 -4.3751 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1637 -11.8711 -5.1547 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0643 -11.1561 -3.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5176 -9.8128 -3.1966 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6501 -9.0380 -2.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5612 -9.5960 -1.8793 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4861 -7.6702 -2.5103 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4520 -6.7462 -1.9029 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3011 -5.3481 -2.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4104 -5.4225 -3.9517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2649 -6.6935 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3498 -5.9248 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6005 -6.5148 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6152 -5.7982 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3912 -4.4853 1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1521 -3.8890 1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1344 -4.6056 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6472 -9.9776 -2.2852 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3666 -10.2400 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9800 -9.8815 -2.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8927 -9.9291 -1.8347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9284 -5.7611 -6.1535 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6994 -5.2516 -6.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5676 -6.8956 -6.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9783 -6.7838 -0.7085 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2401 -7.8819 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1999 -6.3384 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4990 -2.1757 -3.4141 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3273 -2.8464 -4.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8020 -0.8347 -4.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6196 0.6199 -1.7407 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0246 1.0811 -1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7464 -0.0717 -3.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1567 -0.7780 4.3058 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4825 -1.4395 4.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4885 -0.2206 5.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0027237 (kendarimide A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 1.947 3.716 0.735 0.00 0.00 C+0 HETATM 2 C UNK 0 1.114 4.852 1.321 0.00 0.00 C+0 HETATM 3 C UNK 0 0.410 5.714 0.252 0.00 0.00 C+0 HETATM 4 C UNK 0 1.387 6.304 -0.775 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.563 6.812 0.779 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.651 6.243 1.739 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.395 6.071 2.937 0.00 0.00 O+0 HETATM 8 N UNK 0 -2.927 5.993 1.242 0.00 0.00 N+0 HETATM 9 C UNK 0 -3.259 5.941 -0.178 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.010 5.766 2.225 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.350 6.385 1.823 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.203 4.248 2.474 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.375 3.483 1.521 0.00 0.00 O+0 HETATM 14 N UNK 0 -4.183 3.772 3.784 0.00 0.00 N+0 HETATM 15 C UNK 0 -4.093 4.655 4.942 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.491 2.340 4.027 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.515 1.321 3.321 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.963 0.337 2.726 0.00 0.00 O+0 HETATM 19 N UNK 0 -2.132 1.444 3.506 0.00 0.00 N+0 HETATM 20 C UNK 0 -1.512 2.578 4.174 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.260 0.289 3.167 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.458 -0.379 1.758 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.397 -1.610 1.649 0.00 0.00 O+0 HETATM 24 N UNK 0 -1.517 0.412 0.603 0.00 0.00 N+0 HETATM 25 C UNK 0 -1.366 1.858 0.641 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.990 -0.285 -0.634 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.970 -1.331 -1.211 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.408 -2.430 -1.583 0.00 0.00 O+0 HETATM 29 N UNK 0 0.370 -1.020 -1.421 0.00 0.00 N+0 HETATM 30 C UNK 0 0.943 0.289 -1.171 0.00 0.00 C+0 HETATM 31 C UNK 0 1.283 -2.109 -1.863 0.00 0.00 C+0 HETATM 32 C UNK 0 2.650 -2.106 -1.111 0.00 0.00 C+0 HETATM 33 O UNK 0 3.693 -1.836 -1.716 0.00 0.00 O+0 HETATM 34 N UNK 0 2.686 -2.432 0.252 0.00 0.00 N+0 HETATM 35 C UNK 0 1.496 -2.560 1.087 0.00 0.00 C+0 HETATM 36 C UNK 0 4.031 -2.465 0.873 0.00 0.00 C+0 HETATM 37 C UNK 0 4.083 -2.492 2.400 0.00 0.00 C+0 HETATM 38 C UNK 0 4.950 -3.579 0.283 0.00 0.00 C+0 HETATM 39 O UNK 0 6.162 -3.352 0.170 0.00 0.00 O+0 HETATM 40 N UNK 0 4.432 -4.832 -0.046 0.00 0.00 N+0 HETATM 41 C UNK 0 3.183 -5.349 0.499 0.00 0.00 C+0 HETATM 42 C UNK 0 5.105 -5.573 -1.145 0.00 0.00 C+0 HETATM 43 C UNK 0 4.130 -5.943 -2.313 0.00 0.00 C+0 HETATM 44 O UNK 0 2.950 -6.231 -2.086 0.00 0.00 O+0 HETATM 45 N UNK 0 4.609 -5.975 -3.637 0.00 0.00 N+0 HETATM 46 C UNK 0 5.933 -5.485 -4.005 0.00 0.00 C+0 HETATM 47 C UNK 0 3.548 -6.115 -4.678 0.00 0.00 C+0 HETATM 48 C UNK 0 2.702 -7.433 -4.601 0.00 0.00 C+0 HETATM 49 O UNK 0 1.485 -7.351 -4.834 0.00 0.00 O+0 HETATM 50 N UNK 0 3.285 -8.687 -4.402 0.00 0.00 N+0 HETATM 51 C UNK 0 4.695 -8.913 -4.117 0.00 0.00 C+0 HETATM 52 C UNK 0 2.331 -9.810 -4.172 0.00 0.00 C+0 HETATM 53 C UNK 0 2.811 -11.200 -4.613 0.00 0.00 C+0 HETATM 54 S UNK 0 1.603 -12.573 -4.375 0.00 0.00 S+0 HETATM 55 S UNK 0 -0.164 -11.871 -5.155 0.00 0.00 S+0 HETATM 56 C UNK 0 -1.064 -11.156 -3.713 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.518 -9.813 -3.197 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.650 -9.038 -2.487 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.561 -9.596 -1.879 0.00 0.00 O+0 HETATM 60 N UNK 0 -1.486 -7.670 -2.510 0.00 0.00 N+0 HETATM 61 C UNK 0 -2.452 -6.746 -1.903 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.301 -5.348 -2.528 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.410 -5.423 -3.952 0.00 0.00 O+0 HETATM 64 C UNK 0 -2.265 -6.694 -0.372 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.350 -5.925 0.344 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.601 -6.515 0.571 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.615 -5.798 1.207 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.391 -4.485 1.619 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.152 -3.889 1.396 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.134 -4.606 0.765 0.00 0.00 C+0 HETATM 71 N UNK 0 0.647 -9.978 -2.285 0.00 0.00 N+0 HETATM 72 C UNK 0 0.367 -10.240 -0.875 0.00 0.00 C+0 HETATM 73 C UNK 0 1.980 -9.882 -2.669 0.00 0.00 C+0 HETATM 74 O UNK 0 2.893 -9.929 -1.835 0.00 0.00 O+0 HETATM 75 C UNK 0 3.928 -5.761 -6.154 0.00 0.00 C+0 HETATM 76 C UNK 0 2.699 -5.252 -6.926 0.00 0.00 C+0 HETATM 77 C UNK 0 4.568 -6.896 -6.959 0.00 0.00 C+0 HETATM 78 C UNK 0 5.978 -6.784 -0.709 0.00 0.00 C+0 HETATM 79 C UNK 0 5.240 -7.882 0.054 0.00 0.00 C+0 HETATM 80 C UNK 0 7.200 -6.338 0.101 0.00 0.00 C+0 HETATM 81 C UNK 0 1.499 -2.176 -3.414 0.00 0.00 C+0 HETATM 82 C UNK 0 0.327 -2.846 -4.137 0.00 0.00 C+0 HETATM 83 C UNK 0 1.802 -0.835 -4.086 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.620 0.620 -1.741 0.00 0.00 C+0 HETATM 85 C UNK 0 -4.025 1.081 -1.322 0.00 0.00 C+0 HETATM 86 C UNK 0 -2.746 -0.072 -3.105 0.00 0.00 C+0 HETATM 87 C UNK 0 -1.157 -0.778 4.306 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.482 -1.440 4.687 0.00 0.00 C+0 HETATM 89 C UNK 0 -0.489 -0.221 5.568 0.00 0.00 C+0 HETATM 90 C UNK 0 -5.992 1.987 3.765 0.00 0.00 C+0 HETATM 91 C UNK 0 -6.400 0.716 4.530 0.00 0.00 C+0 HETATM 92 C UNK 0 -6.963 3.103 4.173 0.00 0.00 C+0 HETATM 93 N UNK 0 0.001 8.040 1.409 0.00 0.00 N+0 HETATM 94 C UNK 0 1.120 7.923 2.336 0.00 0.00 C+0 HETATM 95 C UNK 0 -0.722 9.220 1.208 0.00 0.00 C+0 HETATM 96 O UNK 0 -1.692 9.251 0.438 0.00 0.00 O+0 HETATM 97 C UNK 0 -0.330 10.505 1.972 0.00 0.00 C+0 HETATM 98 C UNK 0 -0.772 10.453 3.450 0.00 0.00 C+0 HETATM 99 C UNK 0 -2.230 10.752 3.728 0.00 0.00 C+0 HETATM 100 C UNK 0 -2.589 11.947 4.370 0.00 0.00 C+0 HETATM 101 C UNK 0 -3.927 12.233 4.644 0.00 0.00 C+0 HETATM 102 C UNK 0 -4.922 11.330 4.276 0.00 0.00 C+0 HETATM 103 C UNK 0 -4.578 10.139 3.642 0.00 0.00 C+0 HETATM 104 C UNK 0 -3.239 9.847 3.374 0.00 0.00 C+0 HETATM 105 N UNK 0 -0.882 11.644 1.241 0.00 0.00 N+0 HETATM 106 C UNK 0 -0.481 12.938 1.445 0.00 0.00 C+0 HETATM 107 O UNK 0 0.342 13.243 2.306 0.00 0.00 O+0 HETATM 108 C UNK 0 -1.224 14.002 0.615 0.00 0.00 C+0 HETATM 109 C UNK 0 -2.378 14.599 1.414 0.00 0.00 C+0 HETATM 110 C UNK 0 -3.598 13.787 0.987 0.00 0.00 C+0 HETATM 111 C UNK 0 -3.255 13.361 -0.417 0.00 0.00 C+0 HETATM 112 O UNK 0 -4.045 12.936 -1.241 0.00 0.00 O+0 HETATM 113 N UNK 0 -1.886 13.497 -0.575 0.00 0.00 N+0 HETATM 114 C UNK 0 -1.163 13.181 -1.786 0.00 0.00 C+0 HETATM 115 H UNK 0 2.279 3.044 1.533 0.00 0.00 H+0 HETATM 116 H UNK 0 2.841 4.097 0.233 0.00 0.00 H+0 HETATM 117 H UNK 0 1.370 3.130 0.016 0.00 0.00 H+0 HETATM 118 H UNK 0 1.775 5.447 1.953 0.00 0.00 H+0 HETATM 119 H UNK 0 0.363 4.405 1.981 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.222 5.009 -0.308 0.00 0.00 H+0 HETATM 121 H UNK 0 1.870 5.514 -1.357 0.00 0.00 H+0 HETATM 122 H UNK 0 0.862 6.948 -1.489 0.00 0.00 H+0 HETATM 123 H UNK 0 2.174 6.896 -0.301 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.078 7.171 -0.117 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.015 5.175 -0.366 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.643 6.920 -0.481 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.387 5.692 -0.785 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.710 6.268 3.146 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.795 5.882 0.959 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.232 7.445 1.575 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.070 6.306 2.645 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.129 5.170 4.928 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.899 5.392 4.899 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.174 4.096 5.878 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.303 2.163 5.095 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.628 3.462 3.546 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.442 2.414 4.327 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.982 2.739 5.147 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.246 0.705 3.067 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.949 2.241 -0.289 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.677 2.152 1.433 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.332 2.321 0.819 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.811 -0.928 -0.277 0.00 0.00 H+0 HETATM 144 H UNK 0 1.060 0.428 -0.094 0.00 0.00 H+0 HETATM 145 H UNK 0 1.923 0.396 -1.639 0.00 0.00 H+0 HETATM 146 H UNK 0 0.292 1.057 -1.587 0.00 0.00 H+0 HETATM 147 H UNK 0 0.833 -3.073 -1.593 0.00 0.00 H+0 HETATM 148 H UNK 0 1.641 -3.318 1.858 0.00 0.00 H+0 HETATM 149 H UNK 0 0.624 -2.858 0.508 0.00 0.00 H+0 HETATM 150 H UNK 0 1.311 -1.593 1.560 0.00 0.00 H+0 HETATM 151 H UNK 0 4.506 -1.520 0.571 0.00 0.00 H+0 HETATM 152 H UNK 0 5.120 -2.417 2.747 0.00 0.00 H+0 HETATM 153 H UNK 0 3.527 -1.650 2.827 0.00 0.00 H+0 HETATM 154 H UNK 0 3.677 -3.415 2.822 0.00 0.00 H+0 HETATM 155 H UNK 0 3.075 -5.041 1.538 0.00 0.00 H+0 HETATM 156 H UNK 0 2.339 -4.973 -0.083 0.00 0.00 H+0 HETATM 157 H UNK 0 3.157 -6.438 0.480 0.00 0.00 H+0 HETATM 158 H UNK 0 5.792 -4.843 -1.585 0.00 0.00 H+0 HETATM 159 H UNK 0 5.874 -4.404 -4.158 0.00 0.00 H+0 HETATM 160 H UNK 0 6.289 -5.975 -4.912 0.00 0.00 H+0 HETATM 161 H UNK 0 6.672 -5.691 -3.231 0.00 0.00 H+0 HETATM 162 H UNK 0 2.830 -5.334 -4.379 0.00 0.00 H+0 HETATM 163 H UNK 0 5.322 -8.126 -4.522 0.00 0.00 H+0 HETATM 164 H UNK 0 4.849 -8.963 -3.038 0.00 0.00 H+0 HETATM 165 H UNK 0 5.029 -9.842 -4.584 0.00 0.00 H+0 HETATM 166 H UNK 0 1.464 -9.584 -4.783 0.00 0.00 H+0 HETATM 167 H UNK 0 3.700 -11.503 -4.050 0.00 0.00 H+0 HETATM 168 H UNK 0 3.095 -11.182 -5.672 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.112 -11.911 -2.921 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.091 -11.018 -4.071 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.246 -9.189 -4.050 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.723 -7.266 -3.048 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.448 -7.136 -2.150 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.078 -4.666 -2.171 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.317 -4.934 -2.290 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.328 -4.506 -4.269 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.282 -6.266 -0.131 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.240 -7.709 0.043 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.790 -7.537 0.248 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.582 -6.264 1.378 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.181 -3.923 2.109 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.974 -2.861 1.707 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.178 -4.114 0.593 0.00 0.00 H+0 HETATM 184 H UNK 0 0.031 -9.314 -0.401 0.00 0.00 H+0 HETATM 185 H UNK 0 1.251 -10.596 -0.340 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.408 -11.007 -0.792 0.00 0.00 H+0 HETATM 187 H UNK 0 4.631 -4.919 -6.145 0.00 0.00 H+0 HETATM 188 H UNK 0 2.991 -4.898 -7.922 0.00 0.00 H+0 HETATM 189 H UNK 0 2.231 -4.410 -6.406 0.00 0.00 H+0 HETATM 190 H UNK 0 1.948 -6.036 -7.061 0.00 0.00 H+0 HETATM 191 H UNK 0 4.817 -6.550 -7.969 0.00 0.00 H+0 HETATM 192 H UNK 0 5.498 -7.248 -6.511 0.00 0.00 H+0 HETATM 193 H UNK 0 3.891 -7.749 -7.069 0.00 0.00 H+0 HETATM 194 H UNK 0 6.361 -7.259 -1.621 0.00 0.00 H+0 HETATM 195 H UNK 0 4.333 -8.190 -0.471 0.00 0.00 H+0 HETATM 196 H UNK 0 5.877 -8.769 0.153 0.00 0.00 H+0 HETATM 197 H UNK 0 4.974 -7.565 1.067 0.00 0.00 H+0 HETATM 198 H UNK 0 7.788 -5.600 -0.453 0.00 0.00 H+0 HETATM 199 H UNK 0 7.856 -7.191 0.311 0.00 0.00 H+0 HETATM 200 H UNK 0 6.908 -5.899 1.061 0.00 0.00 H+0 HETATM 201 H UNK 0 2.365 -2.826 -3.599 0.00 0.00 H+0 HETATM 202 H UNK 0 0.544 -2.956 -5.205 0.00 0.00 H+0 HETATM 203 H UNK 0 0.153 -3.850 -3.738 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.595 -2.267 -4.048 0.00 0.00 H+0 HETATM 205 H UNK 0 2.684 -0.357 -3.650 0.00 0.00 H+0 HETATM 206 H UNK 0 2.012 -0.981 -5.152 0.00 0.00 H+0 HETATM 207 H UNK 0 0.956 -0.144 -4.013 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.004 1.508 -1.907 0.00 0.00 H+0 HETATM 209 H UNK 0 -4.024 1.571 -0.347 0.00 0.00 H+0 HETATM 210 H UNK 0 -4.716 0.233 -1.263 0.00 0.00 H+0 HETATM 211 H UNK 0 -4.430 1.794 -2.048 0.00 0.00 H+0 HETATM 212 H UNK 0 -3.274 0.571 -3.818 0.00 0.00 H+0 HETATM 213 H UNK 0 -1.762 -0.277 -3.535 0.00 0.00 H+0 HETATM 214 H UNK 0 -3.301 -1.012 -3.029 0.00 0.00 H+0 HETATM 215 H UNK 0 -0.496 -1.579 3.946 0.00 0.00 H+0 HETATM 216 H UNK 0 -2.982 -1.870 3.815 0.00 0.00 H+0 HETATM 217 H UNK 0 -3.165 -0.734 5.170 0.00 0.00 H+0 HETATM 218 H UNK 0 -2.309 -2.257 5.396 0.00 0.00 H+0 HETATM 219 H UNK 0 0.472 0.247 5.329 0.00 0.00 H+0 HETATM 220 H UNK 0 -1.121 0.518 6.069 0.00 0.00 H+0 HETATM 221 H UNK 0 -0.293 -1.026 6.285 0.00 0.00 H+0 HETATM 222 H UNK 0 -6.136 1.798 2.694 0.00 0.00 H+0 HETATM 223 H UNK 0 -7.443 0.457 4.317 0.00 0.00 H+0 HETATM 224 H UNK 0 -6.305 0.859 5.612 0.00 0.00 H+0 HETATM 225 H UNK 0 -5.792 -0.150 4.254 0.00 0.00 H+0 HETATM 226 H UNK 0 -6.835 3.377 5.225 0.00 0.00 H+0 HETATM 227 H UNK 0 -6.828 3.999 3.561 0.00 0.00 H+0 HETATM 228 H UNK 0 -8.002 2.782 4.035 0.00 0.00 H+0 HETATM 229 H UNK 0 1.379 8.864 2.818 0.00 0.00 H+0 HETATM 230 H UNK 0 0.872 7.207 3.123 0.00 0.00 H+0 HETATM 231 H UNK 0 2.007 7.598 1.791 0.00 0.00 H+0 HETATM 232 H UNK 0 0.759 10.613 1.917 0.00 0.00 H+0 HETATM 233 H UNK 0 -0.550 9.476 3.895 0.00 0.00 H+0 HETATM 234 H UNK 0 -0.159 11.169 4.013 0.00 0.00 H+0 HETATM 235 H UNK 0 -1.825 12.666 4.659 0.00 0.00 H+0 HETATM 236 H UNK 0 -4.193 13.162 5.141 0.00 0.00 H+0 HETATM 237 H UNK 0 -5.965 11.555 4.484 0.00 0.00 H+0 HETATM 238 H UNK 0 -5.355 9.436 3.353 0.00 0.00 H+0 HETATM 239 H UNK 0 -2.995 8.908 2.885 0.00 0.00 H+0 HETATM 240 H UNK 0 -1.596 11.440 0.545 0.00 0.00 H+0 HETATM 241 H UNK 0 -0.502 14.774 0.326 0.00 0.00 H+0 HETATM 242 H UNK 0 -2.526 15.645 1.116 0.00 0.00 H+0 HETATM 243 H UNK 0 -2.229 14.580 2.498 0.00 0.00 H+0 HETATM 244 H UNK 0 -4.511 14.386 1.003 0.00 0.00 H+0 HETATM 245 H UNK 0 -3.726 12.891 1.600 0.00 0.00 H+0 HETATM 246 H UNK 0 -0.411 12.418 -1.568 0.00 0.00 H+0 HETATM 247 H UNK 0 -1.844 12.808 -2.556 0.00 0.00 H+0 HETATM 248 H UNK 0 -0.670 14.087 -2.147 0.00 0.00 H+0 CONECT 1 2 115 116 117 CONECT 2 3 1 118 119 CONECT 3 5 2 4 120 CONECT 4 3 121 122 123 CONECT 5 6 93 3 124 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 9 10 6 CONECT 9 8 125 126 127 CONECT 10 12 11 8 128 CONECT 11 10 129 130 131 CONECT 12 14 10 13 CONECT 13 12 CONECT 14 16 12 15 CONECT 15 14 132 133 134 CONECT 16 14 90 17 135 CONECT 17 19 18 16 CONECT 18 17 CONECT 19 21 17 20 CONECT 20 19 136 137 138 CONECT 21 22 19 87 139 CONECT 22 21 24 23 CONECT 23 22 CONECT 24 22 26 25 CONECT 25 24 140 141 142 CONECT 26 24 27 84 143 CONECT 27 28 29 26 CONECT 28 27 CONECT 29 27 31 30 CONECT 30 29 144 145 146 CONECT 31 29 32 81 147 CONECT 32 31 34 33 CONECT 33 32 CONECT 34 32 36 35 CONECT 35 34 148 149 150 CONECT 36 34 38 37 151 CONECT 37 36 152 153 154 CONECT 38 36 40 39 CONECT 39 38 CONECT 40 38 42 41 CONECT 41 40 155 156 157 CONECT 42 40 43 78 158 CONECT 43 42 45 44 CONECT 44 43 CONECT 45 43 47 46 CONECT 46 45 159 160 161 CONECT 47 45 48 75 162 CONECT 48 47 50 49 CONECT 49 48 CONECT 50 48 52 51 CONECT 51 50 163 164 165 CONECT 52 50 53 73 166 CONECT 53 52 54 167 168 CONECT 54 53 55 CONECT 55 56 54 CONECT 56 57 55 169 170 CONECT 57 71 58 56 171 CONECT 58 57 60 59 CONECT 59 58 CONECT 60 58 61 172 CONECT 61 60 64 62 173 CONECT 62 61 63 174 175 CONECT 63 62 176 CONECT 64 61 65 177 178 CONECT 65 64 66 70 CONECT 66 65 67 179 CONECT 67 66 68 180 CONECT 68 67 69 181 CONECT 69 68 70 182 CONECT 70 69 65 183 CONECT 71 73 57 72 CONECT 72 71 184 185 186 CONECT 73 52 74 71 CONECT 74 73 CONECT 75 47 76 77 187 CONECT 76 75 188 189 190 CONECT 77 75 191 192 193 CONECT 78 42 79 80 194 CONECT 79 78 195 196 197 CONECT 80 78 198 199 200 CONECT 81 31 82 83 201 CONECT 82 81 202 203 204 CONECT 83 81 205 206 207 CONECT 84 85 86 26 208 CONECT 85 84 209 210 211 CONECT 86 84 212 213 214 CONECT 87 21 88 89 215 CONECT 88 87 216 217 218 CONECT 89 87 219 220 221 CONECT 90 16 91 92 222 CONECT 91 90 223 224 225 CONECT 92 90 226 227 228 CONECT 93 5 95 94 CONECT 94 93 229 230 231 CONECT 95 93 97 96 CONECT 96 95 CONECT 97 98 95 105 232 CONECT 98 97 99 233 234 CONECT 99 98 100 104 CONECT 100 99 101 235 CONECT 101 100 102 236 CONECT 102 101 103 237 CONECT 103 102 104 238 CONECT 104 103 99 239 CONECT 105 97 106 240 CONECT 106 105 108 107 CONECT 107 106 CONECT 108 113 106 109 241 CONECT 109 108 110 242 243 CONECT 110 109 111 244 245 CONECT 111 112 110 113 CONECT 112 111 CONECT 113 108 114 111 CONECT 114 113 246 247 248 CONECT 115 1 CONECT 116 1 CONECT 117 1 CONECT 118 2 CONECT 119 2 CONECT 120 3 CONECT 121 4 CONECT 122 4 CONECT 123 4 CONECT 124 5 CONECT 125 9 CONECT 126 9 CONECT 127 9 CONECT 128 10 CONECT 129 11 CONECT 130 11 CONECT 131 11 CONECT 132 15 CONECT 133 15 CONECT 134 15 CONECT 135 16 CONECT 136 20 CONECT 137 20 CONECT 138 20 CONECT 139 21 CONECT 140 25 CONECT 141 25 CONECT 142 25 CONECT 143 26 CONECT 144 30 CONECT 145 30 CONECT 146 30 CONECT 147 31 CONECT 148 35 CONECT 149 35 CONECT 150 35 CONECT 151 36 CONECT 152 37 CONECT 153 37 CONECT 154 37 CONECT 155 41 CONECT 156 41 CONECT 157 41 CONECT 158 42 CONECT 159 46 CONECT 160 46 CONECT 161 46 CONECT 162 47 CONECT 163 51 CONECT 164 51 CONECT 165 51 CONECT 166 52 CONECT 167 53 CONECT 168 53 CONECT 169 56 CONECT 170 56 CONECT 171 57 CONECT 172 60 CONECT 173 61 CONECT 174 62 CONECT 175 62 CONECT 176 63 CONECT 177 64 CONECT 178 64 CONECT 179 66 CONECT 180 67 CONECT 181 68 CONECT 182 69 CONECT 183 70 CONECT 184 72 CONECT 185 72 CONECT 186 72 CONECT 187 75 CONECT 188 76 CONECT 189 76 CONECT 190 76 CONECT 191 77 CONECT 192 77 CONECT 193 77 CONECT 194 78 CONECT 195 79 CONECT 196 79 CONECT 197 79 CONECT 198 80 CONECT 199 80 CONECT 200 80 CONECT 201 81 CONECT 202 82 CONECT 203 82 CONECT 204 82 CONECT 205 83 CONECT 206 83 CONECT 207 83 CONECT 208 84 CONECT 209 85 CONECT 210 85 CONECT 211 85 CONECT 212 86 CONECT 213 86 CONECT 214 86 CONECT 215 87 CONECT 216 88 CONECT 217 88 CONECT 218 88 CONECT 219 89 CONECT 220 89 CONECT 221 89 CONECT 222 90 CONECT 223 91 CONECT 224 91 CONECT 225 91 CONECT 226 92 CONECT 227 92 CONECT 228 92 CONECT 229 94 CONECT 230 94 CONECT 231 94 CONECT 232 97 CONECT 233 98 CONECT 234 98 CONECT 235 100 CONECT 236 101 CONECT 237 102 CONECT 238 103 CONECT 239 104 CONECT 240 105 CONECT 241 108 CONECT 242 109 CONECT 243 109 CONECT 244 110 CONECT 245 110 CONECT 246 114 CONECT 247 114 CONECT 248 114 MASTER 0 0 0 0 0 0 0 0 248 0 502 0 END SMILES for NP0027237 (kendarimide A)[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C([H])([H])C2([H])[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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])SSC1([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0027237 (kendarimide A)InChI=1S/C83H134N14O15S2/c1-29-53(14)70(97(28)75(104)59(43-57-38-34-31-35-39-57)85-71(100)60-40-41-63(99)88(60)19)83(112)87(18)55(16)74(103)92(23)67(50(8)9)80(109)95(26)69(52(12)13)82(111)96(27)68(51(10)11)81(110)93(24)64(47(2)3)77(106)86(17)54(15)73(102)91(22)66(49(6)7)79(108)94(25)65(48(4)5)78(107)90(21)62-46-114-113-45-61(89(20)76(62)105)72(101)84-58(44-98)42-56-36-32-30-33-37-56/h30-39,47-55,58-62,64-70,98H,29,40-46H2,1-28H3,(H,84,101)(H,85,100)/t53-,54-,55-,58-,59-,60-,61-,62-,64-,65-,66-,67-,68-,69-,70-/m0/s1 3D Structure for NP0027237 (kendarimide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C83H134N14O15S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1632.1900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1630.95945 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R,7R)-7-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-N,3-dimethyl-2-[(2S)-N-methyl-2-{[(2S)-1-methyl-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanamido]pentanamido]-N-methylpropanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N-methylpropanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-6-oxo-1,2,5-dithiazocane-4-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R,7R)-7-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-N,3-dimethyl-2-[(2S)-N-methyl-2-{[(2S)-1-methyl-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanamido]pentanamido]-N-methylpropanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N-methylpropanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methyl-6-oxo-1,2,5-dithiazocane-4-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C([H])([H])C2([H])[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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])SSC1([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C83H134N14O15S2/c1-29-53(14)70(97(28)75(104)59(43-57-38-34-31-35-39-57)85-71(100)60-40-41-63(99)88(60)19)83(112)87(18)55(16)74(103)92(23)67(50(8)9)80(109)95(26)69(52(12)13)82(111)96(27)68(51(10)11)81(110)93(24)64(47(2)3)77(106)86(17)54(15)73(102)91(22)66(49(6)7)79(108)94(25)65(48(4)5)78(107)90(21)62-46-114-113-45-61(89(20)76(62)105)72(101)84-58(44-98)42-56-36-32-30-33-37-56/h30-39,47-55,58-62,64-70,98H,29,40-46H2,1-28H3,(H,84,101)(H,85,100)/t53-,54-,55-,58-,59-,60-,61-,62-,64-,65-,66-,67-,68-,69-,70-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VAUZQYYLEOVLHG-HZGBYFRMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 29213449 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 102354282 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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