Showing NP-Card for MTC D (NP0011780)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:21:54 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:54 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011780 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | MTC D | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | MTC D is found in Unknown-fungus sp. CBS 597.80. Based on a literature review very few articles have been published on MTC D. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011780 (MTC D)
Mrv1652307012121563D
293294 0 0 0 0 999 V2000
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M END
3D MOL for NP0011780 (MTC D)
RDKit 3D
293294 0 0 0 0 0 0 0 0999 V2000
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139293 1 0
M END
3D SDF for NP0011780 (MTC D)
Mrv1652307012121563D
293294 0 0 0 0 999 V2000
0.5549 -1.8065 -4.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6177 -0.8824 -4.7386 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3005 0.3545 -4.0083 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2757 0.2373 -2.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 1.2561 -4.8106 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9565 2.5016 -4.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6303 2.6891 -3.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7383 3.5243 -4.9097 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1967 3.0466 -6.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7155 4.6573 -5.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8015 4.1157 -4.1547 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6844 4.8154 -2.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 5.0045 -2.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9038 5.3857 -2.2810 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8202 5.3835 -0.8400 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 4.3292 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8350 3.3393 -0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 4.3121 1.4488 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8003 4.0997 1.7754 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7529 2.5564 1.7855 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9723 2.3308 2.6584 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9864 3.1381 1.9073 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2707 2.6144 1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4784 1.3872 2.1774 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4355 3.2407 1.1232 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3491 4.6230 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5142 3.2343 2.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9324 2.3020 0.0953 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4982 1.0570 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7098 0.5731 1.4374 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8462 0.2532 -0.8935 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9150 0.9876 -2.1673 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0410 1.9394 -2.2593 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0298 2.7503 -3.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5161 2.6851 -1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.5915 -5.1604 -4.8744 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.2704 -6.0822 -4.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4588 -6.6106 -3.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0666 -6.4977 -2.8619 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.3904 -4.3266 1.5957 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -3.8047 2.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5706 -3.1864 3.9019 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4198 -4.1147 5.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0312 -3.2165 3.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0930 -1.9134 4.3305 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.3366 0.2258 6.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1637 0.7363 4.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
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123278 1 0 0 0 0
123279 1 0 0 0 0
125280 1 0 0 0 0
125281 1 0 0 0 0
129282 1 0 0 0 0
130283 1 1 0 0 0
131284 1 0 0 0 0
131285 1 0 0 0 0
132286 1 0 0 0 0
133287 1 0 0 0 0
133288 1 0 0 0 0
135289 1 0 0 0 0
136290 1 0 0 0 0
137291 1 0 0 0 0
138292 1 0 0 0 0
139293 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011780
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([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])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([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])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C93H154N22O24/c1-28-93(27,83(138)102-57(37-40-63(95)120)61(118)45-55(36-39-62(94)119)70(125)100-56(47-116)44-54-33-30-29-31-34-54)114-82(137)91(23,24)112-74(129)66(49(4)5)104-73(128)60-35-32-42-115(60)84(139)92(25,26)110-72(127)59(43-48(2)3)101-65(122)46-97-76(131)85(11,12)111-75(130)67(50(6)7)105-80(135)88(17,18)109-71(126)58(38-41-64(96)121)103-79(134)89(19,20)113-81(136)90(21,22)108-69(124)52(9)99-78(133)87(15,16)107-68(123)51(8)98-77(132)86(13,14)106-53(10)117/h29-31,33-34,48-52,55-60,66-67,116H,28,32,35-47H2,1-27H3,(H2,94,119)(H2,95,120)(H2,96,121)(H,97,131)(H,98,132)(H,99,133)(H,100,125)(H,101,122)(H,102,138)(H,103,134)(H,104,128)(H,105,135)(H,106,117)(H,107,123)(H,108,124)(H,109,126)(H,110,127)(H,111,130)(H,112,129)(H,113,136)(H,114,137)/t51-,52-,55+,56+,57-,58-,59-,60+,66+,67-,93+/m0/s1
> <INCHI_KEY>
JOMWJUJGDPDGLE-UHFFFAOYSA-N
> <FORMULA>
C93H154N22O24
> <MOLECULAR_WEIGHT>
1964.385
> <EXACT_MASS>
1963.150633927
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
293
> <JCHEM_AVERAGE_POLARIZABILITY>
208.87137263935512
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6S)-6-[(2R)-2-{2-[(2R)-2-{[(2R)-1-{2-[2-(2-{2-[(2S)-2-{2-[(2S)-4-carbamoyl-2-(2-{2-[(2S)-2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylbutanamido]-N3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-oxooctane-1,3,8-tricarboxamide
> <JCHEM_LOGP>
-4.791496668666669
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.77542252718808
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.401611492896256
> <JCHEM_POLAR_SURFACE_AREA>
710.68
> <JCHEM_REFRACTIVITY>
504.78330000000017
> <JCHEM_ROTATABLE_BOND_COUNT>
56
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(6S)-6-[(2R)-2-{2-[(2R)-2-{[(2R)-1-{2-[2-(2-{2-[(2S)-2-{2-[(2S)-4-carbamoyl-2-(2-{2-[(2S)-2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylbutanamido]-N3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-oxooctane-1,3,8-tricarboxamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011780 (MTC D)
RDKit 3D
293294 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0011780 (MTC D)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 0.555 -1.807 -4.944 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.618 -0.882 -4.739 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.301 0.355 -4.008 0.00 0.00 C+0 HETATM 4 C UNK 0 0.276 0.237 -2.644 0.00 0.00 C+0 HETATM 5 N UNK 0 0.507 1.256 -4.811 0.00 0.00 N+0 HETATM 6 C UNK 0 0.957 2.502 -4.220 0.00 0.00 C+0 HETATM 7 O UNK 0 0.630 2.689 -3.024 0.00 0.00 O+0 HETATM 8 C UNK 0 1.738 3.524 -4.910 0.00 0.00 C+0 HETATM 9 C UNK 0 2.197 3.047 -6.270 0.00 0.00 C+0 HETATM 10 C UNK 0 0.716 4.657 -5.237 0.00 0.00 C+0 HETATM 11 N UNK 0 2.801 4.116 -4.155 0.00 0.00 N+0 HETATM 12 C UNK 0 2.684 4.815 -2.967 0.00 0.00 C+0 HETATM 13 O UNK 0 1.603 5.005 -2.422 0.00 0.00 O+0 HETATM 14 C UNK 0 3.904 5.386 -2.281 0.00 0.00 C+0 HETATM 15 N UNK 0 3.820 5.383 -0.840 0.00 0.00 N+0 HETATM 16 C UNK 0 4.327 4.329 -0.039 0.00 0.00 C+0 HETATM 17 O UNK 0 4.835 3.339 -0.607 0.00 0.00 O+0 HETATM 18 C UNK 0 4.309 4.312 1.449 0.00 0.00 C+0 HETATM 19 C UNK 0 2.800 4.100 1.775 0.00 0.00 C+0 HETATM 20 C UNK 0 2.753 2.556 1.786 0.00 0.00 C+0 HETATM 21 C UNK 0 3.972 2.331 2.658 0.00 0.00 C+0 HETATM 22 N UNK 0 4.986 3.138 1.907 0.00 0.00 N+0 HETATM 23 C UNK 0 6.271 2.614 1.737 0.00 0.00 C+0 HETATM 24 O UNK 0 6.478 1.387 2.177 0.00 0.00 O+0 HETATM 25 C UNK 0 7.436 3.241 1.123 0.00 0.00 C+0 HETATM 26 C UNK 0 7.349 4.623 0.651 0.00 0.00 C+0 HETATM 27 C UNK 0 8.514 3.234 2.265 0.00 0.00 C+0 HETATM 28 N UNK 0 7.932 2.302 0.095 0.00 0.00 N+0 HETATM 29 C UNK 0 8.498 1.057 0.315 0.00 0.00 C+0 HETATM 30 O UNK 0 8.710 0.573 1.437 0.00 0.00 O+0 HETATM 31 C UNK 0 8.846 0.253 -0.894 0.00 0.00 C+0 HETATM 32 C UNK 0 8.915 0.988 -2.167 0.00 0.00 C+0 HETATM 33 C UNK 0 10.041 1.939 -2.259 0.00 0.00 C+0 HETATM 34 C UNK 0 10.030 2.750 -3.568 0.00 0.00 C+0 HETATM 35 C UNK 0 10.516 2.685 -1.082 0.00 0.00 C+0 HETATM 36 N UNK 0 8.307 -1.053 -0.830 0.00 0.00 N+0 HETATM 37 C UNK 0 8.460 -2.150 -1.675 0.00 0.00 C+0 HETATM 38 O UNK 0 9.145 -2.064 -2.742 0.00 0.00 O+0 HETATM 39 C UNK 0 7.860 -3.473 -1.399 0.00 0.00 C+0 HETATM 40 N UNK 0 8.050 -4.417 -2.451 0.00 0.00 N+0 HETATM 41 C UNK 0 7.429 -4.280 -3.747 0.00 0.00 C+0 HETATM 42 O UNK 0 6.638 -3.237 -3.854 0.00 0.00 O+0 HETATM 43 C UNK 0 7.591 -5.160 -4.874 0.00 0.00 C+0 HETATM 44 C UNK 0 8.172 -6.531 -4.508 0.00 0.00 C+0 HETATM 45 C UNK 0 8.551 -4.577 -5.910 0.00 0.00 C+0 HETATM 46 N UNK 0 6.299 -5.439 -5.524 0.00 0.00 N+0 HETATM 47 C UNK 0 5.270 -6.082 -4.825 0.00 0.00 C+0 HETATM 48 O UNK 0 5.513 -6.361 -3.592 0.00 0.00 O+0 HETATM 49 C UNK 0 3.965 -6.447 -5.431 0.00 0.00 C+0 HETATM 50 N UNK 0 2.784 -6.372 -4.683 0.00 0.00 N+0 HETATM 51 C UNK 0 2.459 -6.611 -3.331 0.00 0.00 C+0 HETATM 52 O UNK 0 3.344 -6.922 -2.511 0.00 0.00 O+0 HETATM 53 C UNK 0 1.067 -6.498 -2.862 0.00 0.00 C+0 HETATM 54 C UNK 0 0.168 -6.078 -4.018 0.00 0.00 C+0 HETATM 55 C UNK 0 0.578 -7.962 -2.524 0.00 0.00 C+0 HETATM 56 N UNK 0 0.763 -5.755 -1.708 0.00 0.00 N+0 HETATM 57 C UNK 0 1.077 -5.857 -0.349 0.00 0.00 C+0 HETATM 58 O UNK 0 1.823 -6.765 0.073 0.00 0.00 O+0 HETATM 59 C UNK 0 0.531 -4.885 0.635 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.468 -3.918 0.075 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.741 -4.620 -0.386 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.659 -3.649 -0.988 0.00 0.00 C+0 HETATM 63 N UNK 0 -3.888 -4.112 -1.546 0.00 0.00 N+0 HETATM 64 O UNK 0 -2.398 -2.436 -1.026 0.00 0.00 O+0 HETATM 65 N UNK 0 1.390 -4.327 1.596 0.00 0.00 N+0 HETATM 66 C UNK 0 0.803 -3.805 2.797 0.00 0.00 C+0 HETATM 67 O UNK 0 -0.443 -3.869 2.914 0.00 0.00 O+0 HETATM 68 C UNK 0 1.571 -3.186 3.902 0.00 0.00 C+0 HETATM 69 C UNK 0 1.420 -4.115 5.133 0.00 0.00 C+0 HETATM 70 C UNK 0 3.031 -3.216 3.561 0.00 0.00 C+0 HETATM 71 N UNK 0 1.093 -1.913 4.330 0.00 0.00 N+0 HETATM 72 C UNK 0 -0.188 -1.538 4.765 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.125 -2.331 4.833 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.458 -0.103 5.163 0.00 0.00 C+0 HETATM 75 C UNK 0 0.337 0.226 6.415 0.00 0.00 C+0 HETATM 76 C UNK 0 0.164 0.736 4.037 0.00 0.00 C+0 HETATM 77 N UNK 0 -1.814 0.239 5.282 0.00 0.00 N+0 HETATM 78 C UNK 0 -2.829 -0.245 6.129 0.00 0.00 C+0 HETATM 79 O UNK 0 -2.614 -1.127 6.957 0.00 0.00 O+0 HETATM 80 C UNK 0 -4.169 0.353 5.982 0.00 0.00 C+0 HETATM 81 C UNK 0 -4.085 1.881 5.960 0.00 0.00 C+0 HETATM 82 N UNK 0 -5.165 -0.088 6.886 0.00 0.00 N+0 HETATM 83 C UNK 0 -6.400 -0.612 6.370 0.00 0.00 C+0 HETATM 84 O UNK 0 -6.609 -0.697 5.125 0.00 0.00 O+0 HETATM 85 C UNK 0 -7.478 -1.071 7.287 0.00 0.00 C+0 HETATM 86 C UNK 0 -8.011 0.137 8.053 0.00 0.00 C+0 HETATM 87 C UNK 0 -7.018 -2.052 8.322 0.00 0.00 C+0 HETATM 88 N UNK 0 -8.585 -1.573 6.501 0.00 0.00 N+0 HETATM 89 C UNK 0 -8.448 -2.631 5.583 0.00 0.00 C+0 HETATM 90 O UNK 0 -7.314 -3.174 5.442 0.00 0.00 O+0 HETATM 91 C UNK 0 -9.543 -3.184 4.737 0.00 0.00 C+0 HETATM 92 C UNK 0 -10.171 -4.345 5.463 0.00 0.00 C+0 HETATM 93 N UNK 0 -8.986 -3.554 3.442 0.00 0.00 N+0 HETATM 94 C UNK 0 -9.379 -2.851 2.280 0.00 0.00 C+0 HETATM 95 O UNK 0 -10.218 -1.925 2.359 0.00 0.00 O+0 HETATM 96 C UNK 0 -8.809 -3.180 0.941 0.00 0.00 C+0 HETATM 97 C UNK 0 -9.121 -4.638 0.659 0.00 0.00 C+0 HETATM 98 C UNK 0 -7.295 -3.012 0.995 0.00 0.00 C+0 HETATM 99 N UNK 0 -9.375 -2.325 -0.054 0.00 0.00 N+0 HETATM 100 C UNK 0 -9.265 -0.916 0.027 0.00 0.00 C+0 HETATM 101 C UNK 0 -9.867 -0.028 -1.020 0.00 0.00 C+0 HETATM 102 O UNK 0 -8.659 -0.398 0.978 0.00 0.00 O+0 HETATM 103 C UNK 0 3.841 -6.034 -6.869 0.00 0.00 C+0 HETATM 104 C UNK 0 4.837 -6.691 -7.788 0.00 0.00 C+0 HETATM 105 C UNK 0 2.445 -6.264 -7.404 0.00 0.00 C+0 HETATM 106 C UNK 0 4.130 6.792 -2.716 0.00 0.00 C+0 HETATM 107 C UNK 0 2.975 7.702 -2.382 0.00 0.00 C+0 HETATM 108 C UNK 0 4.544 7.021 -4.119 0.00 0.00 C+0 HETATM 109 C UNK 0 -1.637 1.080 -3.794 0.00 0.00 C+0 HETATM 110 O UNK 0 -1.976 1.953 -4.623 0.00 0.00 O+0 HETATM 111 N UNK 0 -2.404 0.759 -2.708 0.00 0.00 N+0 HETATM 112 C UNK 0 -3.666 1.294 -2.235 0.00 0.00 C+0 HETATM 113 C UNK 0 -4.720 0.323 -1.918 0.00 0.00 C+0 HETATM 114 C UNK 0 -4.987 -0.460 -3.223 0.00 0.00 C+0 HETATM 115 C UNK 0 -6.031 -1.472 -3.064 0.00 0.00 C+0 HETATM 116 N UNK 0 -6.382 -2.308 -4.150 0.00 0.00 N+0 HETATM 117 O UNK 0 -6.623 -1.611 -1.976 0.00 0.00 O+0 HETATM 118 C UNK 0 -3.385 2.368 -1.258 0.00 0.00 C+0 HETATM 119 O UNK 0 -2.550 3.200 -1.698 0.00 0.00 O+0 HETATM 120 C UNK 0 -3.878 2.610 0.085 0.00 0.00 C+0 HETATM 121 C UNK 0 -3.336 3.926 0.618 0.00 0.00 C+0 HETATM 122 C UNK 0 -3.768 5.146 -0.054 0.00 0.00 C+0 HETATM 123 C UNK 0 -5.269 5.374 -0.058 0.00 0.00 C+0 HETATM 124 C UNK 0 -5.536 6.623 -0.801 0.00 0.00 C+0 HETATM 125 N UNK 0 -6.841 7.012 -1.155 0.00 0.00 N+0 HETATM 126 O UNK 0 -4.589 7.398 -1.150 0.00 0.00 O+0 HETATM 127 C UNK 0 -2.876 3.964 1.970 0.00 0.00 C+0 HETATM 128 O UNK 0 -2.838 2.865 2.674 0.00 0.00 O+0 HETATM 129 N UNK 0 -2.404 5.115 2.693 0.00 0.00 N+0 HETATM 130 C UNK 0 -1.873 4.976 4.010 0.00 0.00 C+0 HETATM 131 C UNK 0 -0.322 5.031 3.780 0.00 0.00 C+0 HETATM 132 O UNK 0 0.053 6.218 3.192 0.00 0.00 O+0 HETATM 133 C UNK 0 -2.159 5.912 5.054 0.00 0.00 C+0 HETATM 134 C UNK 0 -3.468 6.184 5.588 0.00 0.00 C+0 HETATM 135 C UNK 0 -4.243 7.196 5.101 0.00 0.00 C+0 HETATM 136 C UNK 0 -5.483 7.527 5.627 0.00 0.00 C+0 HETATM 137 C UNK 0 -5.965 6.816 6.689 0.00 0.00 C+0 HETATM 138 C UNK 0 -5.210 5.791 7.200 0.00 0.00 C+0 HETATM 139 C UNK 0 -3.996 5.470 6.678 0.00 0.00 C+0 HETATM 140 H UNK 0 0.309 -2.471 -5.800 0.00 0.00 H+0 HETATM 141 H UNK 0 1.437 -1.223 -5.196 0.00 0.00 H+0 HETATM 142 H UNK 0 0.677 -2.505 -4.082 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.966 -0.622 -5.786 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.445 -1.473 -4.297 0.00 0.00 H+0 HETATM 145 H UNK 0 1.343 0.518 -2.600 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.235 0.921 -1.896 0.00 0.00 H+0 HETATM 147 H UNK 0 0.193 -0.765 -2.180 0.00 0.00 H+0 HETATM 148 H UNK 0 0.751 1.012 -5.768 0.00 0.00 H+0 HETATM 149 H UNK 0 3.052 2.344 -6.211 0.00 0.00 H+0 HETATM 150 H UNK 0 2.597 3.940 -6.832 0.00 0.00 H+0 HETATM 151 H UNK 0 1.334 2.639 -6.803 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.021 4.718 -4.415 0.00 0.00 H+0 HETATM 153 H UNK 0 1.268 5.595 -5.444 0.00 0.00 H+0 HETATM 154 H UNK 0 0.166 4.289 -6.122 0.00 0.00 H+0 HETATM 155 H UNK 0 3.774 3.964 -4.581 0.00 0.00 H+0 HETATM 156 H UNK 0 4.733 4.725 -2.576 0.00 0.00 H+0 HETATM 157 H UNK 0 3.365 6.172 -0.337 0.00 0.00 H+0 HETATM 158 H UNK 0 4.603 5.273 1.913 0.00 0.00 H+0 HETATM 159 H UNK 0 2.158 4.429 0.972 0.00 0.00 H+0 HETATM 160 H UNK 0 2.567 4.442 2.781 0.00 0.00 H+0 HETATM 161 H UNK 0 2.972 2.202 0.741 0.00 0.00 H+0 HETATM 162 H UNK 0 1.825 2.186 2.196 0.00 0.00 H+0 HETATM 163 H UNK 0 3.794 2.755 3.649 0.00 0.00 H+0 HETATM 164 H UNK 0 4.232 1.277 2.688 0.00 0.00 H+0 HETATM 165 H UNK 0 7.117 4.721 -0.425 0.00 0.00 H+0 HETATM 166 H UNK 0 6.726 5.251 1.269 0.00 0.00 H+0 HETATM 167 H UNK 0 8.396 5.089 0.727 0.00 0.00 H+0 HETATM 168 H UNK 0 9.513 3.356 1.855 0.00 0.00 H+0 HETATM 169 H UNK 0 8.232 4.124 2.867 0.00 0.00 H+0 HETATM 170 H UNK 0 8.332 2.345 2.854 0.00 0.00 H+0 HETATM 171 H UNK 0 7.767 2.705 -0.895 0.00 0.00 H+0 HETATM 172 H UNK 0 10.008 0.039 -0.719 0.00 0.00 H+0 HETATM 173 H UNK 0 7.933 1.476 -2.443 0.00 0.00 H+0 HETATM 174 H UNK 0 9.078 0.197 -2.974 0.00 0.00 H+0 HETATM 175 H UNK 0 10.996 1.229 -2.487 0.00 0.00 H+0 HETATM 176 H UNK 0 10.967 3.364 -3.648 0.00 0.00 H+0 HETATM 177 H UNK 0 9.210 3.492 -3.455 0.00 0.00 H+0 HETATM 178 H UNK 0 9.890 2.110 -4.436 0.00 0.00 H+0 HETATM 179 H UNK 0 11.621 2.998 -1.251 0.00 0.00 H+0 HETATM 180 H UNK 0 10.614 2.028 -0.185 0.00 0.00 H+0 HETATM 181 H UNK 0 10.030 3.653 -0.868 0.00 0.00 H+0 HETATM 182 H UNK 0 7.642 -1.236 0.013 0.00 0.00 H+0 HETATM 183 H UNK 0 6.754 -3.324 -1.249 0.00 0.00 H+0 HETATM 184 H UNK 0 8.214 -3.875 -0.418 0.00 0.00 H+0 HETATM 185 H UNK 0 8.671 -5.222 -2.292 0.00 0.00 H+0 HETATM 186 H UNK 0 8.039 -6.725 -3.442 0.00 0.00 H+0 HETATM 187 H UNK 0 9.239 -6.572 -4.768 0.00 0.00 H+0 HETATM 188 H UNK 0 7.615 -7.354 -5.018 0.00 0.00 H+0 HETATM 189 H UNK 0 9.284 -5.311 -6.230 0.00 0.00 H+0 HETATM 190 H UNK 0 7.950 -4.229 -6.807 0.00 0.00 H+0 HETATM 191 H UNK 0 8.960 -3.627 -5.487 0.00 0.00 H+0 HETATM 192 H UNK 0 6.172 -5.119 -6.498 0.00 0.00 H+0 HETATM 193 H UNK 0 4.149 -7.628 -5.494 0.00 0.00 H+0 HETATM 194 H UNK 0 1.919 -6.067 -5.268 0.00 0.00 H+0 HETATM 195 H UNK 0 0.202 -6.864 -4.790 0.00 0.00 H+0 HETATM 196 H UNK 0 0.435 -5.113 -4.447 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.885 -6.056 -3.646 0.00 0.00 H+0 HETATM 198 H UNK 0 1.068 -8.227 -1.582 0.00 0.00 H+0 HETATM 199 H UNK 0 0.852 -8.544 -3.407 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.517 -7.851 -2.475 0.00 0.00 H+0 HETATM 201 H UNK 0 0.200 -4.836 -1.940 0.00 0.00 H+0 HETATM 202 H UNK 0 -0.218 -5.577 1.263 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.744 -3.195 0.855 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.039 -3.268 -0.744 0.00 0.00 H+0 HETATM 205 H UNK 0 -1.513 -5.499 -0.961 0.00 0.00 H+0 HETATM 206 H UNK 0 -2.222 -4.941 0.615 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.091 -4.030 -2.566 0.00 0.00 H+0 HETATM 208 H UNK 0 -4.637 -4.544 -0.944 0.00 0.00 H+0 HETATM 209 H UNK 0 2.443 -4.255 1.519 0.00 0.00 H+0 HETATM 210 H UNK 0 1.682 -3.489 6.011 0.00 0.00 H+0 HETATM 211 H UNK 0 2.150 -4.920 5.014 0.00 0.00 H+0 HETATM 212 H UNK 0 0.413 -4.555 5.169 0.00 0.00 H+0 HETATM 213 H UNK 0 3.339 -4.285 3.553 0.00 0.00 H+0 HETATM 214 H UNK 0 3.196 -2.694 2.616 0.00 0.00 H+0 HETATM 215 H UNK 0 3.593 -2.725 4.414 0.00 0.00 H+0 HETATM 216 H UNK 0 1.855 -1.131 4.322 0.00 0.00 H+0 HETATM 217 H UNK 0 -0.262 0.265 7.332 0.00 0.00 H+0 HETATM 218 H UNK 0 1.135 -0.525 6.503 0.00 0.00 H+0 HETATM 219 H UNK 0 0.896 1.203 6.281 0.00 0.00 H+0 HETATM 220 H UNK 0 0.379 0.114 3.130 0.00 0.00 H+0 HETATM 221 H UNK 0 -0.519 1.565 3.779 0.00 0.00 H+0 HETATM 222 H UNK 0 1.137 1.143 4.369 0.00 0.00 H+0 HETATM 223 H UNK 0 -2.157 1.013 4.612 0.00 0.00 H+0 HETATM 224 H UNK 0 -4.499 0.081 4.927 0.00 0.00 H+0 HETATM 225 H UNK 0 -4.800 2.280 6.709 0.00 0.00 H+0 HETATM 226 H UNK 0 -4.397 2.275 4.979 0.00 0.00 H+0 HETATM 227 H UNK 0 -3.069 2.260 6.146 0.00 0.00 H+0 HETATM 228 H UNK 0 -5.078 -0.069 7.936 0.00 0.00 H+0 HETATM 229 H UNK 0 -7.218 0.783 8.448 0.00 0.00 H+0 HETATM 230 H UNK 0 -8.630 -0.165 8.910 0.00 0.00 H+0 HETATM 231 H UNK 0 -8.701 0.709 7.375 0.00 0.00 H+0 HETATM 232 H UNK 0 -7.941 -2.531 8.730 0.00 0.00 H+0 HETATM 233 H UNK 0 -6.460 -1.560 9.147 0.00 0.00 H+0 HETATM 234 H UNK 0 -6.431 -2.832 7.830 0.00 0.00 H+0 HETATM 235 H UNK 0 -9.537 -1.153 6.585 0.00 0.00 H+0 HETATM 236 H UNK 0 -10.262 -2.356 4.572 0.00 0.00 H+0 HETATM 237 H UNK 0 -11.262 -4.467 5.204 0.00 0.00 H+0 HETATM 238 H UNK 0 -10.030 -4.184 6.541 0.00 0.00 H+0 HETATM 239 H UNK 0 -9.629 -5.295 5.187 0.00 0.00 H+0 HETATM 240 H UNK 0 -8.311 -4.336 3.407 0.00 0.00 H+0 HETATM 241 H UNK 0 -10.186 -4.733 0.414 0.00 0.00 H+0 HETATM 242 H UNK 0 -8.926 -5.270 1.558 0.00 0.00 H+0 HETATM 243 H UNK 0 -8.511 -4.999 -0.177 0.00 0.00 H+0 HETATM 244 H UNK 0 -6.952 -3.130 2.059 0.00 0.00 H+0 HETATM 245 H UNK 0 -6.758 -3.725 0.375 0.00 0.00 H+0 HETATM 246 H UNK 0 -7.040 -1.992 0.673 0.00 0.00 H+0 HETATM 247 H UNK 0 -9.886 -2.730 -0.868 0.00 0.00 H+0 HETATM 248 H UNK 0 -10.696 0.572 -0.552 0.00 0.00 H+0 HETATM 249 H UNK 0 -10.302 -0.609 -1.834 0.00 0.00 H+0 HETATM 250 H UNK 0 -9.074 0.620 -1.401 0.00 0.00 H+0 HETATM 251 H UNK 0 3.992 -4.910 -6.870 0.00 0.00 H+0 HETATM 252 H UNK 0 4.323 -7.429 -8.485 0.00 0.00 H+0 HETATM 253 H UNK 0 5.217 -5.912 -8.502 0.00 0.00 H+0 HETATM 254 H UNK 0 5.620 -7.270 -7.299 0.00 0.00 H+0 HETATM 255 H UNK 0 1.828 -5.375 -7.154 0.00 0.00 H+0 HETATM 256 H UNK 0 2.044 -7.185 -6.933 0.00 0.00 H+0 HETATM 257 H UNK 0 2.497 -6.418 -8.501 0.00 0.00 H+0 HETATM 258 H UNK 0 5.018 7.147 -2.070 0.00 0.00 H+0 HETATM 259 H UNK 0 2.291 7.324 -1.624 0.00 0.00 H+0 HETATM 260 H UNK 0 3.377 8.672 -2.013 0.00 0.00 H+0 HETATM 261 H UNK 0 2.342 7.942 -3.280 0.00 0.00 H+0 HETATM 262 H UNK 0 4.499 6.145 -4.797 0.00 0.00 H+0 HETATM 263 H UNK 0 5.528 7.552 -4.218 0.00 0.00 H+0 HETATM 264 H UNK 0 3.820 7.750 -4.592 0.00 0.00 H+0 HETATM 265 H UNK 0 -2.032 -0.027 -2.069 0.00 0.00 H+0 HETATM 266 H UNK 0 -4.054 1.874 -3.158 0.00 0.00 H+0 HETATM 267 H UNK 0 -5.682 0.872 -1.734 0.00 0.00 H+0 HETATM 268 H UNK 0 -4.542 -0.396 -1.126 0.00 0.00 H+0 HETATM 269 H UNK 0 -4.024 -0.881 -3.593 0.00 0.00 H+0 HETATM 270 H UNK 0 -5.268 0.311 -3.979 0.00 0.00 H+0 HETATM 271 H UNK 0 -6.832 -1.920 -4.995 0.00 0.00 H+0 HETATM 272 H UNK 0 -6.215 -3.338 -4.140 0.00 0.00 H+0 HETATM 273 H UNK 0 -3.505 1.820 0.767 0.00 0.00 H+0 HETATM 274 H UNK 0 -4.994 2.559 0.171 0.00 0.00 H+0 HETATM 275 H UNK 0 -2.209 3.813 0.060 0.00 0.00 H+0 HETATM 276 H UNK 0 -3.343 6.033 0.458 0.00 0.00 H+0 HETATM 277 H UNK 0 -3.431 5.256 -1.110 0.00 0.00 H+0 HETATM 278 H UNK 0 -5.600 5.445 0.995 0.00 0.00 H+0 HETATM 279 H UNK 0 -5.845 4.534 -0.501 0.00 0.00 H+0 HETATM 280 H UNK 0 -7.334 7.753 -0.614 0.00 0.00 H+0 HETATM 281 H UNK 0 -7.365 6.582 -1.975 0.00 0.00 H+0 HETATM 282 H UNK 0 -2.460 6.065 2.252 0.00 0.00 H+0 HETATM 283 H UNK 0 -1.988 3.885 4.300 0.00 0.00 H+0 HETATM 284 H UNK 0 0.107 5.006 4.792 0.00 0.00 H+0 HETATM 285 H UNK 0 -0.004 4.156 3.197 0.00 0.00 H+0 HETATM 286 H UNK 0 -0.758 6.754 3.011 0.00 0.00 H+0 HETATM 287 H UNK 0 -1.467 5.694 5.956 0.00 0.00 H+0 HETATM 288 H UNK 0 -1.725 6.932 4.751 0.00 0.00 H+0 HETATM 289 H UNK 0 -3.957 7.834 4.254 0.00 0.00 H+0 HETATM 290 H UNK 0 -6.091 8.337 5.234 0.00 0.00 H+0 HETATM 291 H UNK 0 -6.923 7.019 7.171 0.00 0.00 H+0 HETATM 292 H UNK 0 -5.610 5.228 8.052 0.00 0.00 H+0 HETATM 293 H UNK 0 -3.412 4.680 7.068 0.00 0.00 H+0 CONECT 1 2 140 141 142 CONECT 2 1 3 143 144 CONECT 3 2 4 5 109 CONECT 4 3 145 146 147 CONECT 5 3 6 148 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 11 CONECT 9 8 149 150 151 CONECT 10 8 152 153 154 CONECT 11 8 12 155 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 106 156 CONECT 15 14 16 157 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 22 158 CONECT 19 18 20 159 160 CONECT 20 19 21 161 162 CONECT 21 20 22 163 164 CONECT 22 21 23 18 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 28 CONECT 26 25 165 166 167 CONECT 27 25 168 169 170 CONECT 28 25 29 171 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 36 172 CONECT 32 31 33 173 174 CONECT 33 32 34 35 175 CONECT 34 33 176 177 178 CONECT 35 33 179 180 181 CONECT 36 31 37 182 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 183 184 CONECT 40 39 41 185 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 46 CONECT 44 43 186 187 188 CONECT 45 43 189 190 191 CONECT 46 43 47 192 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 103 193 CONECT 50 49 51 194 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 55 56 CONECT 54 53 195 196 197 CONECT 55 53 198 199 200 CONECT 56 53 57 201 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 65 202 CONECT 60 59 61 203 204 CONECT 61 60 62 205 206 CONECT 62 61 63 64 CONECT 63 62 207 208 CONECT 64 62 CONECT 65 59 66 209 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 70 71 CONECT 69 68 210 211 212 CONECT 70 68 213 214 215 CONECT 71 68 72 216 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 76 77 CONECT 75 74 217 218 219 CONECT 76 74 220 221 222 CONECT 77 74 78 223 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 82 224 CONECT 81 80 225 226 227 CONECT 82 80 83 228 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 87 88 CONECT 86 85 229 230 231 CONECT 87 85 232 233 234 CONECT 88 85 89 235 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 93 236 CONECT 92 91 237 238 239 CONECT 93 91 94 240 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 98 99 CONECT 97 96 241 242 243 CONECT 98 96 244 245 246 CONECT 99 96 100 247 CONECT 100 99 101 102 CONECT 101 100 248 249 250 CONECT 102 100 CONECT 103 49 104 105 251 CONECT 104 103 252 253 254 CONECT 105 103 255 256 257 CONECT 106 14 107 108 258 CONECT 107 106 259 260 261 CONECT 108 106 262 263 264 CONECT 109 3 110 111 CONECT 110 109 CONECT 111 109 112 265 CONECT 112 111 113 118 266 CONECT 113 112 114 267 268 CONECT 114 113 115 269 270 CONECT 115 114 116 117 CONECT 116 115 271 272 CONECT 117 115 CONECT 118 112 119 120 CONECT 119 118 CONECT 120 118 121 273 274 CONECT 121 120 122 127 275 CONECT 122 121 123 276 277 CONECT 123 122 124 278 279 CONECT 124 123 125 126 CONECT 125 124 280 281 CONECT 126 124 CONECT 127 121 128 129 CONECT 128 127 CONECT 129 127 130 282 CONECT 130 129 131 133 283 CONECT 131 130 132 284 285 CONECT 132 131 286 CONECT 133 130 134 287 288 CONECT 134 133 135 139 CONECT 135 134 136 289 CONECT 136 135 137 290 CONECT 137 136 138 291 CONECT 138 137 139 292 CONECT 139 138 134 293 CONECT 140 1 CONECT 141 1 CONECT 142 1 CONECT 143 2 CONECT 144 2 CONECT 145 4 CONECT 146 4 CONECT 147 4 CONECT 148 5 CONECT 149 9 CONECT 150 9 CONECT 151 9 CONECT 152 10 CONECT 153 10 CONECT 154 10 CONECT 155 11 CONECT 156 14 CONECT 157 15 CONECT 158 18 CONECT 159 19 CONECT 160 19 CONECT 161 20 CONECT 162 20 CONECT 163 21 CONECT 164 21 CONECT 165 26 CONECT 166 26 CONECT 167 26 CONECT 168 27 CONECT 169 27 CONECT 170 27 CONECT 171 28 CONECT 172 31 CONECT 173 32 CONECT 174 32 CONECT 175 33 CONECT 176 34 CONECT 177 34 CONECT 178 34 CONECT 179 35 CONECT 180 35 CONECT 181 35 CONECT 182 36 CONECT 183 39 CONECT 184 39 CONECT 185 40 CONECT 186 44 CONECT 187 44 CONECT 188 44 CONECT 189 45 CONECT 190 45 CONECT 191 45 CONECT 192 46 CONECT 193 49 CONECT 194 50 CONECT 195 54 CONECT 196 54 CONECT 197 54 CONECT 198 55 CONECT 199 55 CONECT 200 55 CONECT 201 56 CONECT 202 59 CONECT 203 60 CONECT 204 60 CONECT 205 61 CONECT 206 61 CONECT 207 63 CONECT 208 63 CONECT 209 65 CONECT 210 69 CONECT 211 69 CONECT 212 69 CONECT 213 70 CONECT 214 70 CONECT 215 70 CONECT 216 71 CONECT 217 75 CONECT 218 75 CONECT 219 75 CONECT 220 76 CONECT 221 76 CONECT 222 76 CONECT 223 77 CONECT 224 80 CONECT 225 81 CONECT 226 81 CONECT 227 81 CONECT 228 82 CONECT 229 86 CONECT 230 86 CONECT 231 86 CONECT 232 87 CONECT 233 87 CONECT 234 87 CONECT 235 88 CONECT 236 91 CONECT 237 92 CONECT 238 92 CONECT 239 92 CONECT 240 93 CONECT 241 97 CONECT 242 97 CONECT 243 97 CONECT 244 98 CONECT 245 98 CONECT 246 98 CONECT 247 99 CONECT 248 101 CONECT 249 101 CONECT 250 101 CONECT 251 103 CONECT 252 104 CONECT 253 104 CONECT 254 104 CONECT 255 105 CONECT 256 105 CONECT 257 105 CONECT 258 106 CONECT 259 107 CONECT 260 107 CONECT 261 107 CONECT 262 108 CONECT 263 108 CONECT 264 108 CONECT 265 111 CONECT 266 112 CONECT 267 113 CONECT 268 113 CONECT 269 114 CONECT 270 114 CONECT 271 116 CONECT 272 116 CONECT 273 120 CONECT 274 120 CONECT 275 121 CONECT 276 122 CONECT 277 122 CONECT 278 123 CONECT 279 123 CONECT 280 125 CONECT 281 125 CONECT 282 129 CONECT 283 130 CONECT 284 131 CONECT 285 131 CONECT 286 132 CONECT 287 133 CONECT 288 133 CONECT 289 135 CONECT 290 136 CONECT 291 137 CONECT 292 138 CONECT 293 139 MASTER 0 0 0 0 0 0 0 0 293 0 588 0 END SMILES for NP0011780 (MTC D)[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([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])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([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])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0011780 (MTC D)InChI=1S/C93H154N22O24/c1-28-93(27,83(138)102-57(37-40-63(95)120)61(118)45-55(36-39-62(94)119)70(125)100-56(47-116)44-54-33-30-29-31-34-54)114-82(137)91(23,24)112-74(129)66(49(4)5)104-73(128)60-35-32-42-115(60)84(139)92(25,26)110-72(127)59(43-48(2)3)101-65(122)46-97-76(131)85(11,12)111-75(130)67(50(6)7)105-80(135)88(17,18)109-71(126)58(38-41-64(96)121)103-79(134)89(19,20)113-81(136)90(21,22)108-69(124)52(9)99-78(133)87(15,16)107-68(123)51(8)98-77(132)86(13,14)106-53(10)117/h29-31,33-34,48-52,55-60,66-67,116H,28,32,35-47H2,1-27H3,(H2,94,119)(H2,95,120)(H2,96,121)(H,97,131)(H,98,132)(H,99,133)(H,100,125)(H,101,122)(H,102,138)(H,103,134)(H,104,128)(H,105,135)(H,106,117)(H,107,123)(H,108,124)(H,109,126)(H,110,127)(H,111,130)(H,112,129)(H,113,136)(H,114,137)/t51-,52-,55+,56+,57-,58-,59-,60+,66+,67-,93+/m0/s1 3D Structure for NP0011780 (MTC D) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C93H154N22O24 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1964.3850 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1963.15063 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (6S)-6-[(2R)-2-{2-[(2R)-2-{[(2R)-1-{2-[2-(2-{2-[(2S)-2-{2-[(2S)-4-carbamoyl-2-(2-{2-[(2S)-2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylbutanamido]-N3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-oxooctane-1,3,8-tricarboxamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (6S)-6-[(2R)-2-{2-[(2R)-2-{[(2R)-1-{2-[2-(2-{2-[(2S)-2-{2-[(2S)-4-carbamoyl-2-(2-{2-[(2S)-2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-3-methylbutanamido]-2-methylpropanamido}acetamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylbutanamido]-N3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-oxooctane-1,3,8-tricarboxamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C(C)(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(C)C)C(=O)NC(CCC(N)=O)C(=O)CC(CCC(N)=O)C(=O)NC(CO)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C93H154N22O24/c1-28-93(27,83(138)102-57(37-40-63(95)120)61(118)45-55(36-39-62(94)119)70(125)100-56(47-116)44-54-33-30-29-31-34-54)114-82(137)91(23,24)112-74(129)66(49(4)5)104-73(128)60-35-32-42-115(60)84(139)92(25,26)110-72(127)59(43-48(2)3)101-65(122)46-97-76(131)85(11,12)111-75(130)67(50(6)7)105-80(135)88(17,18)109-71(126)58(38-41-64(96)121)103-79(134)89(19,20)113-81(136)90(21,22)108-69(124)52(9)99-78(133)87(15,16)107-68(123)51(8)98-77(132)86(13,14)106-53(10)117/h29-31,33-34,48-52,55-60,66-67,116H,28,32,35-47H2,1-27H3,(H2,94,119)(H2,95,120)(H2,96,121)(H,97,131)(H,98,132)(H,99,133)(H,100,125)(H,101,122)(H,102,138)(H,103,134)(H,104,128)(H,105,135)(H,106,117)(H,107,123)(H,108,124)(H,109,126)(H,110,127)(H,111,130)(H,112,129)(H,113,136)(H,114,137) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JOMWJUJGDPDGLE-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA014449 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444851 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587110 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
