Showing NP-Card for Humidimycin (NP0014246)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:28:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:16:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014246 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Humidimycin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Humidimycin is found in Streptomyces humidus. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on (2S)-2-{[(2S)-2-({[(1S,4S,7S,13R,19R,22S,25S,28S,31S,36S,39S,45S,51S,54S,60S)-4-benzyl-25,45-bis[(2S)-butan-2-yl]-60-(carboxymethyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecahydroxy-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-7,22-dimethyl-51-(2-methylpropyl)-28-(propan-2-yl)-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecaazatricyclo[34.21.5.4¹³,⁵⁴]Hexahexaconta-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,58,61-nonadecaen-31-yl](hydroxy)methylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-3-(1H-indol-2-yl)propanoic acid (PMID: 26055366) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0014246 (Humidimycin)
Mrv1652307042107013D
283290 0 0 0 0 999 V2000
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M END
3D MOL for NP0014246 (Humidimycin)
RDKit 3D
283290 0 0 0 0 0 0 0 0999 V2000
-6.1080 -8.1218 6.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8016 1.2619 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2332 4.6108 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9396 4.7467 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5442 8.2878 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0004 8.4469 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6665 8.5701 2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0614 5.8571 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2470 9.2858 3.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1289 13.8047 3.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
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148282 1 0
149283 1 0
M END
3D SDF for NP0014246 (Humidimycin)
Mrv1652307042107013D
283290 0 0 0 0 999 V2000
-6.1080 -8.1218 6.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2076 -7.9557 5.2119 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6768 -6.6072 4.8067 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4167 -5.4814 5.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5989 -6.4888 3.2794 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9125 -6.6685 2.6913 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0192 -5.8346 2.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1440 -6.3273 3.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0574 -4.3619 2.5730 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5514 -3.6392 3.7319 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2026 -2.3456 4.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8156 -2.1369 5.3136 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2406 -1.1304 3.2229 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8295 0.0382 3.9309 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2258 -0.0691 4.4150 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2528 -0.3226 3.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4585 -0.9251 5.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8844 -1.4523 1.9764 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5197 -1.0750 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2378 -1.5073 -0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3824 -0.2189 0.2752 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3316 1.1197 0.9295 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3492 2.2147 -0.1684 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.0118 4.0189 0.8747 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4759 4.8253 0.3486 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6922 6.3336 0.4459 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9630 6.7024 -0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1852 7.0601 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8385 8.1419 -1.7278 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7508 6.3312 -2.7055 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9044 5.7870 -3.4216 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2565 0.0459 -4.0700 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2182 -0.7817 -2.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0643 -2.0765 -1.9181 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.5384 -3.1937 -4.7063 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8559 -3.3384 -6.5232 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4687 -4.8361 -2.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0862 -5.6382 -2.9749 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3051 -4.5497 -0.9584 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9480 -3.3416 -0.1639 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4108 -2.8909 0.8564 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4464 -1.2281 -0.0314 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3958 -1.8563 -1.4275 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1329 -0.8643 -2.2393 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5805 -1.0900 -2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2760 -0.2857 -2.9335 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2660 -2.0921 -1.5421 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7491 -2.1856 -1.6653 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3415 -1.9236 -0.3371 C 0 0 2 0 0 0 0 0 0 0 0 0
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11.4435 -3.1005 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.5822 -2.1282 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.1469 -4.2619 -2.6701 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.4710 -6.2674 -2.8604 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2548 -6.6115 -1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0004 -6.4881 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0712 -6.9648 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3502 -7.0812 1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5401 -7.6120 2.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4854 -8.0419 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1954 -7.9225 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9883 -7.3833 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4984 -7.1710 -1.7540 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8651 -4.9340 -4.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0014246
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)C([H])([H])[C@]([H])(N([H])C1=O)C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C1=C([H])C4=C([H])C([H])=C([H])C([H])=C4N1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])SSC2([H])[H])C([H])(C([H])([H])[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])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])SSC3([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C98H132N22O27S4/c1-11-50(7)80-95(143)102-41-75(125)107-68(43-121)91(139)116-71-46-150-151-47-72(94(142)112-64(33-55-23-17-14-18-24-55)88(136)115-67(98(146)147)36-58-35-57-25-19-20-26-60(57)105-58)117-96(144)79(49(5)6)119-97(145)81(51(8)12-2)120-83(131)53(10)104-86(134)62(34-56-27-29-59(122)30-28-56)106-74(124)40-101-85(133)69-44-148-149-45-70(92(140)110-61(31-48(3)4)84(132)100-42-77(127)118-80)108-73(123)37-65(113-90(138)66(38-78(128)129)114-93(71)141)89(137)111-63(32-54-21-15-13-16-22-54)87(135)103-52(9)82(130)99-39-76(126)109-69/h13-30,35,48-53,61-72,79-81,105,121-122H,11-12,31-34,36-47H2,1-10H3,(H,99,130)(H,100,132)(H,101,133)(H,102,143)(H,103,135)(H,104,134)(H,106,124)(H,107,125)(H,108,123)(H,109,126)(H,110,140)(H,111,137)(H,112,142)(H,113,138)(H,114,141)(H,115,136)(H,116,139)(H,117,144)(H,118,127)(H,119,145)(H,120,131)(H,128,129)(H,146,147)/t50-,51-,52-,53-,61-,62+,63-,64-,65-,66-,67-,68-,69-,70+,71+,72+,79-,80-,81-/m0/s1
> <INCHI_KEY>
KEGZLFHRZXUETN-KUYIIAQISA-N
> <FORMULA>
C98H132N22O27S4
> <MOLECULAR_WEIGHT>
2178.5
> <EXACT_MASS>
2176.851511774
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
283
> <JCHEM_AVERAGE_POLARIZABILITY>
226.2698369018231
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-{[(1S,4S,7S,13R,19R,22S,25S,28S,31S,36S,39S,45S,51S,54S,60S)-4-benzyl-25,45-bis[(2S)-butan-2-yl]-60-(carboxymethyl)-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecaoxo-28-(propan-2-yl)-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecaazatricyclo[34.21.5.4^{13,54}]hexahexacontan-31-yl]formamido}-3-phenylpropanamido]-3-(1H-indol-2-yl)propanoic acid
> <JCHEM_LOGP>
-5.385877812666669
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.13704004995713
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5135333213799305
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586739058
> <JCHEM_POLAR_SURFACE_AREA>
741.95
> <JCHEM_REFRACTIVITY>
548.0324000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-{[(1S,4S,7S,13R,19R,22S,25S,28S,31S,36S,39S,45S,51S,54S,60S)-4-benzyl-25,45-bis[(2S)-butan-2-yl]-60-(carboxymethyl)-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-28-isopropyl-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecaoxo-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecaazatricyclo[34.21.5.4^{13,54}]hexahexacontan-31-yl]formamido}-3-phenylpropanamido]-3-(1H-indol-2-yl)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014246 (Humidimycin)
RDKit 3D
283290 0 0 0 0 0 0 0 0999 V2000
-6.1080 -8.1218 6.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0014246 (Humidimycin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -6.108 -8.122 6.700 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.208 -7.956 5.212 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.677 -6.607 4.807 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.417 -5.481 5.440 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.599 -6.489 3.279 0.00 0.00 C+0 HETATM 6 N UNK 0 -6.912 -6.668 2.691 0.00 0.00 N+0 HETATM 7 C UNK 0 -8.019 -5.835 2.823 0.00 0.00 C+0 HETATM 8 O UNK 0 -9.144 -6.327 3.192 0.00 0.00 O+0 HETATM 9 C UNK 0 -8.057 -4.362 2.573 0.00 0.00 C+0 HETATM 10 N UNK 0 -8.551 -3.639 3.732 0.00 0.00 N+0 HETATM 11 C UNK 0 -8.203 -2.346 4.120 0.00 0.00 C+0 HETATM 12 O UNK 0 -7.816 -2.137 5.314 0.00 0.00 O+0 HETATM 13 C UNK 0 -8.241 -1.130 3.223 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.829 0.038 3.931 0.00 0.00 C+0 HETATM 15 C UNK 0 -10.226 -0.069 4.415 0.00 0.00 C+0 HETATM 16 C UNK 0 -11.253 -0.323 3.324 0.00 0.00 C+0 HETATM 17 C UNK 0 -10.459 -0.925 5.619 0.00 0.00 C+0 HETATM 18 N UNK 0 -8.884 -1.452 1.976 0.00 0.00 N+0 HETATM 19 C UNK 0 -8.520 -1.075 0.675 0.00 0.00 C+0 HETATM 20 O UNK 0 -9.238 -1.507 -0.314 0.00 0.00 O+0 HETATM 21 C UNK 0 -7.382 -0.219 0.275 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.332 1.120 0.930 0.00 0.00 C+0 HETATM 23 S UNK 0 -6.349 2.215 -0.168 0.00 0.00 S+0 HETATM 24 S UNK 0 -6.012 4.019 0.875 0.00 0.00 S+0 HETATM 25 C UNK 0 -4.476 4.825 0.349 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.692 6.334 0.446 0.00 0.00 C+0 HETATM 27 N UNK 0 -5.963 6.702 -0.157 0.00 0.00 N+0 HETATM 28 C UNK 0 -6.185 7.060 -1.488 0.00 0.00 C+0 HETATM 29 O UNK 0 -6.838 8.142 -1.728 0.00 0.00 O+0 HETATM 30 C UNK 0 -5.751 6.331 -2.705 0.00 0.00 C+0 HETATM 31 N UNK 0 -6.904 5.787 -3.422 0.00 0.00 N+0 HETATM 32 C UNK 0 -6.819 4.988 -4.568 0.00 0.00 C+0 HETATM 33 O UNK 0 -7.682 5.117 -5.472 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.740 3.963 -4.795 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.774 3.536 -6.219 0.00 0.00 C+0 HETATM 36 N UNK 0 -5.828 2.903 -3.826 0.00 0.00 N+0 HETATM 37 C UNK 0 -6.172 1.552 -4.008 0.00 0.00 C+0 HETATM 38 O UNK 0 -7.231 1.156 -3.452 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.413 0.544 -4.784 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.261 -0.544 -5.400 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.261 -0.034 -6.363 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.819 0.168 -7.680 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.628 0.617 -8.689 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.938 0.893 -8.430 0.00 0.00 C+0 HETATM 45 C UNK 0 -9.400 0.704 -7.145 0.00 0.00 C+0 HETATM 46 C UNK 0 -8.565 0.243 -6.118 0.00 0.00 C+0 HETATM 47 N UNK 0 -4.256 0.046 -4.070 0.00 0.00 N+0 HETATM 48 C UNK 0 -4.218 -0.782 -2.951 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.617 -0.349 -1.892 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.776 -2.135 -2.771 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.064 -2.076 -1.918 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.762 -1.998 -0.470 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.152 -2.966 0.052 0.00 0.00 O+0 HETATM 54 N UNK 0 -6.105 -0.920 0.376 0.00 0.00 N+0 HETATM 55 N UNK 0 -3.875 -3.095 -2.158 0.00 0.00 N+0 HETATM 56 C UNK 0 -2.524 -3.020 -1.861 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.153 -2.847 -0.632 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.346 -3.112 -2.781 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.783 -3.155 -4.231 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.622 -3.229 -5.154 0.00 0.00 C+0 HETATM 61 O UNK 0 0.538 -3.194 -4.706 0.00 0.00 O+0 HETATM 62 O UNK 0 -0.856 -3.338 -6.523 0.00 0.00 O+0 HETATM 63 N UNK 0 -0.788 -4.436 -2.515 0.00 0.00 N+0 HETATM 64 C UNK 0 0.469 -4.836 -2.141 0.00 0.00 C+0 HETATM 65 O UNK 0 1.086 -5.638 -2.975 0.00 0.00 O+0 HETATM 66 C UNK 0 1.305 -4.550 -0.958 0.00 0.00 C+0 HETATM 67 C UNK 0 0.948 -3.342 -0.164 0.00 0.00 C+0 HETATM 68 S UNK 0 2.411 -2.891 0.856 0.00 0.00 S+0 HETATM 69 S UNK 0 3.446 -1.228 -0.031 0.00 0.00 S+0 HETATM 70 C UNK 0 4.396 -1.856 -1.428 0.00 0.00 C+0 HETATM 71 C UNK 0 5.133 -0.864 -2.239 0.00 0.00 C+0 HETATM 72 C UNK 0 6.580 -1.090 -2.233 0.00 0.00 C+0 HETATM 73 O UNK 0 7.276 -0.286 -2.934 0.00 0.00 O+0 HETATM 74 N UNK 0 7.266 -2.092 -1.542 0.00 0.00 N+0 HETATM 75 C UNK 0 8.749 -2.186 -1.665 0.00 0.00 C+0 HETATM 76 C UNK 0 9.341 -1.924 -0.337 0.00 0.00 C+0 HETATM 77 C UNK 0 10.806 -1.981 -0.244 0.00 0.00 C+0 HETATM 78 C UNK 0 11.444 -3.100 0.266 0.00 0.00 C+0 HETATM 79 C UNK 0 12.812 -3.184 0.324 0.00 0.00 C+0 HETATM 80 C UNK 0 13.582 -2.128 -0.135 0.00 0.00 C+0 HETATM 81 C UNK 0 12.977 -1.014 -0.640 0.00 0.00 C+0 HETATM 82 C UNK 0 11.592 -0.948 -0.692 0.00 0.00 C+0 HETATM 83 C UNK 0 9.084 -3.423 -2.365 0.00 0.00 C+0 HETATM 84 O UNK 0 8.147 -4.262 -2.670 0.00 0.00 O+0 HETATM 85 N UNK 0 10.376 -3.782 -2.758 0.00 0.00 N+0 HETATM 86 C UNK 0 10.673 -4.955 -3.488 0.00 0.00 C+0 HETATM 87 C UNK 0 10.471 -6.267 -2.860 0.00 0.00 C+0 HETATM 88 C UNK 0 11.255 -6.612 -1.675 0.00 0.00 C+0 HETATM 89 C UNK 0 11.000 -6.488 -0.339 0.00 0.00 C+0 HETATM 90 C UNK 0 12.071 -6.965 0.397 0.00 0.00 C+0 HETATM 91 C UNK 0 12.350 -7.081 1.745 0.00 0.00 C+0 HETATM 92 C UNK 0 13.540 -7.612 2.152 0.00 0.00 C+0 HETATM 93 C UNK 0 14.485 -8.042 1.255 0.00 0.00 C+0 HETATM 94 C UNK 0 14.195 -7.923 -0.084 0.00 0.00 C+0 HETATM 95 C UNK 0 12.988 -7.383 -0.529 0.00 0.00 C+0 HETATM 96 N UNK 0 12.498 -7.171 -1.754 0.00 0.00 N+0 HETATM 97 C UNK 0 9.865 -4.934 -4.770 0.00 0.00 C+0 HETATM 98 O UNK 0 9.121 -3.987 -5.021 0.00 0.00 O+0 HETATM 99 O UNK 0 9.997 -5.996 -5.622 0.00 0.00 O+0 HETATM 100 N UNK 0 4.734 0.498 -2.083 0.00 0.00 N+0 HETATM 101 C UNK 0 5.381 1.701 -1.861 0.00 0.00 C+0 HETATM 102 O UNK 0 5.470 2.454 -2.952 0.00 0.00 O+0 HETATM 103 C UNK 0 5.980 2.295 -0.659 0.00 0.00 C+0 HETATM 104 C UNK 0 7.410 1.893 -0.465 0.00 0.00 C+0 HETATM 105 C UNK 0 8.326 2.328 -1.586 0.00 0.00 C+0 HETATM 106 C UNK 0 7.975 2.399 0.845 0.00 0.00 C+0 HETATM 107 N UNK 0 5.175 2.204 0.533 0.00 0.00 N+0 HETATM 108 C UNK 0 4.853 3.264 1.416 0.00 0.00 C+0 HETATM 109 O UNK 0 4.184 2.971 2.473 0.00 0.00 O+0 HETATM 110 C UNK 0 5.215 4.691 1.237 0.00 0.00 C+0 HETATM 111 C UNK 0 5.580 5.413 2.491 0.00 0.00 C+0 HETATM 112 C UNK 0 4.547 5.464 3.554 0.00 0.00 C+0 HETATM 113 C UNK 0 6.832 4.785 3.123 0.00 0.00 C+0 HETATM 114 C UNK 0 7.191 5.548 4.384 0.00 0.00 C+0 HETATM 115 N UNK 0 4.358 5.410 0.328 0.00 0.00 N+0 HETATM 116 C UNK 0 3.988 6.733 0.203 0.00 0.00 C+0 HETATM 117 O UNK 0 4.487 7.386 -0.814 0.00 0.00 O+0 HETATM 118 C UNK 0 3.100 7.610 1.011 0.00 0.00 C+0 HETATM 119 C UNK 0 3.900 8.599 1.829 0.00 0.00 C+0 HETATM 120 N UNK 0 2.095 6.911 1.773 0.00 0.00 N+0 HETATM 121 C UNK 0 1.211 7.395 2.733 0.00 0.00 C+0 HETATM 122 O UNK 0 0.812 6.488 3.579 0.00 0.00 O+0 HETATM 123 C UNK 0 0.643 8.720 2.979 0.00 0.00 C+0 HETATM 124 C UNK 0 0.538 9.672 1.841 0.00 0.00 C+0 HETATM 125 C UNK 0 -0.073 10.928 2.410 0.00 0.00 C+0 HETATM 126 C UNK 0 -1.408 11.180 2.473 0.00 0.00 C+0 HETATM 127 C UNK 0 -1.867 12.396 3.003 0.00 0.00 C+0 HETATM 128 C UNK 0 -0.964 13.340 3.464 0.00 0.00 C+0 HETATM 129 O UNK 0 -1.421 14.554 3.994 0.00 0.00 O+0 HETATM 130 C UNK 0 0.384 13.079 3.398 0.00 0.00 C+0 HETATM 131 C UNK 0 0.805 11.887 2.877 0.00 0.00 C+0 HETATM 132 N UNK 0 -0.722 8.602 3.538 0.00 0.00 N+0 HETATM 133 C UNK 0 -1.708 7.739 3.007 0.00 0.00 C+0 HETATM 134 O UNK 0 -2.702 7.494 3.740 0.00 0.00 O+0 HETATM 135 C UNK 0 -1.693 7.090 1.676 0.00 0.00 C+0 HETATM 136 N UNK 0 -2.534 7.730 0.696 0.00 0.00 N+0 HETATM 137 C UNK 0 -3.555 7.121 -0.068 0.00 0.00 C+0 HETATM 138 O UNK 0 -3.489 7.266 -1.340 0.00 0.00 O+0 HETATM 139 N UNK 0 1.563 -5.738 -0.167 0.00 0.00 N+0 HETATM 140 C UNK 0 0.729 -6.461 0.668 0.00 0.00 C+0 HETATM 141 O UNK 0 1.077 -6.498 1.927 0.00 0.00 O+0 HETATM 142 C UNK 0 -0.506 -7.217 0.388 0.00 0.00 C+0 HETATM 143 C UNK 0 -0.438 -8.091 -0.850 0.00 0.00 C+0 HETATM 144 O UNK 0 -1.550 -8.967 -0.879 0.00 0.00 O+0 HETATM 145 N UNK 0 -1.713 -6.426 0.388 0.00 0.00 N+0 HETATM 146 C UNK 0 -2.435 -5.974 1.492 0.00 0.00 C+0 HETATM 147 O UNK 0 -3.221 -4.997 1.301 0.00 0.00 O+0 HETATM 148 C UNK 0 -2.390 -6.502 2.872 0.00 0.00 C+0 HETATM 149 N UNK 0 -3.294 -7.619 3.050 0.00 0.00 N+0 HETATM 150 C UNK 0 -4.685 -7.558 2.822 0.00 0.00 C+0 HETATM 151 O UNK 0 -5.210 -8.517 2.158 0.00 0.00 O+0 HETATM 152 H UNK 0 -6.084 -9.216 6.922 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.196 -7.696 7.134 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.020 -7.746 7.219 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.294 -8.075 4.942 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.669 -8.796 4.738 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.618 -6.563 5.151 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.493 -5.698 5.531 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.007 -5.355 6.482 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.197 -4.514 4.944 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.217 -5.464 3.076 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.066 -7.540 2.090 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.854 -4.249 1.775 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.114 -3.968 2.182 0.00 0.00 H+0 HETATM 165 H UNK 0 -9.246 -4.170 4.334 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.154 -0.901 3.072 0.00 0.00 H+0 HETATM 167 H UNK 0 -8.195 0.173 4.867 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.719 1.000 3.407 0.00 0.00 H+0 HETATM 169 H UNK 0 -10.487 0.984 4.771 0.00 0.00 H+0 HETATM 170 H UNK 0 -11.638 -1.361 3.345 0.00 0.00 H+0 HETATM 171 H UNK 0 -10.885 0.008 2.333 0.00 0.00 H+0 HETATM 172 H UNK 0 -12.182 0.305 3.497 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.794 -0.629 6.438 0.00 0.00 H+0 HETATM 174 H UNK 0 -11.494 -0.639 5.995 0.00 0.00 H+0 HETATM 175 H UNK 0 -10.537 -1.996 5.419 0.00 0.00 H+0 HETATM 176 H UNK 0 -9.746 -2.062 2.075 0.00 0.00 H+0 HETATM 177 H UNK 0 -7.463 0.007 -0.838 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.747 1.055 1.856 0.00 0.00 H+0 HETATM 179 H UNK 0 -8.354 1.519 1.064 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.096 4.487 -0.607 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.719 4.553 1.124 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.803 6.499 1.565 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.833 6.711 0.468 0.00 0.00 H+0 HETATM 184 H UNK 0 -5.298 7.076 -3.422 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.090 5.486 -2.528 0.00 0.00 H+0 HETATM 186 H UNK 0 -7.845 6.016 -3.038 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.762 4.487 -4.642 0.00 0.00 H+0 HETATM 188 H UNK 0 -6.104 4.450 -6.802 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.787 3.282 -6.644 0.00 0.00 H+0 HETATM 190 H UNK 0 -6.573 2.796 -6.426 0.00 0.00 H+0 HETATM 191 H UNK 0 -5.601 3.234 -2.835 0.00 0.00 H+0 HETATM 192 H UNK 0 -5.032 1.116 -5.684 0.00 0.00 H+0 HETATM 193 H UNK 0 -6.780 -1.142 -4.614 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.549 -1.175 -5.984 0.00 0.00 H+0 HETATM 195 H UNK 0 -5.785 -0.043 -7.924 0.00 0.00 H+0 HETATM 196 H UNK 0 -7.208 0.746 -9.697 0.00 0.00 H+0 HETATM 197 H UNK 0 -9.547 1.245 -9.252 0.00 0.00 H+0 HETATM 198 H UNK 0 -10.446 0.923 -6.941 0.00 0.00 H+0 HETATM 199 H UNK 0 -8.971 0.106 -5.148 0.00 0.00 H+0 HETATM 200 H UNK 0 -3.293 0.350 -4.440 0.00 0.00 H+0 HETATM 201 H UNK 0 -5.100 -2.594 -3.727 0.00 0.00 H+0 HETATM 202 H UNK 0 -6.570 -1.150 -2.239 0.00 0.00 H+0 HETATM 203 H UNK 0 -6.637 -2.985 -2.179 0.00 0.00 H+0 HETATM 204 H UNK 0 -5.435 -0.597 1.104 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.421 -3.999 -1.901 0.00 0.00 H+0 HETATM 206 H UNK 0 -0.645 -2.294 -2.685 0.00 0.00 H+0 HETATM 207 H UNK 0 -2.350 -4.115 -4.420 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.456 -2.362 -4.542 0.00 0.00 H+0 HETATM 209 H UNK 0 -1.790 -3.361 -6.887 0.00 0.00 H+0 HETATM 210 H UNK 0 -1.536 -5.201 -2.665 0.00 0.00 H+0 HETATM 211 H UNK 0 2.308 -4.240 -1.435 0.00 0.00 H+0 HETATM 212 H UNK 0 0.153 -3.513 0.587 0.00 0.00 H+0 HETATM 213 H UNK 0 0.779 -2.469 -0.816 0.00 0.00 H+0 HETATM 214 H UNK 0 3.590 -2.371 -2.087 0.00 0.00 H+0 HETATM 215 H UNK 0 4.993 -2.749 -1.115 0.00 0.00 H+0 HETATM 216 H UNK 0 4.802 -1.150 -3.362 0.00 0.00 H+0 HETATM 217 H UNK 0 6.879 -2.818 -0.912 0.00 0.00 H+0 HETATM 218 H UNK 0 9.043 -1.341 -2.345 0.00 0.00 H+0 HETATM 219 H UNK 0 8.872 -2.639 0.421 0.00 0.00 H+0 HETATM 220 H UNK 0 9.021 -0.912 0.069 0.00 0.00 H+0 HETATM 221 H UNK 0 10.777 -3.872 0.626 0.00 0.00 H+0 HETATM 222 H UNK 0 13.288 -4.060 0.717 0.00 0.00 H+0 HETATM 223 H UNK 0 14.660 -2.252 -0.063 0.00 0.00 H+0 HETATM 224 H UNK 0 13.563 -0.185 -0.999 0.00 0.00 H+0 HETATM 225 H UNK 0 11.136 -0.051 -1.090 0.00 0.00 H+0 HETATM 226 H UNK 0 11.164 -3.137 -2.514 0.00 0.00 H+0 HETATM 227 H UNK 0 11.777 -4.947 -3.830 0.00 0.00 H+0 HETATM 228 H UNK 0 9.387 -6.402 -2.563 0.00 0.00 H+0 HETATM 229 H UNK 0 10.640 -7.114 -3.599 0.00 0.00 H+0 HETATM 230 H UNK 0 10.104 -6.083 0.092 0.00 0.00 H+0 HETATM 231 H UNK 0 11.596 -6.746 2.442 0.00 0.00 H+0 HETATM 232 H UNK 0 13.727 -7.686 3.234 0.00 0.00 H+0 HETATM 233 H UNK 0 15.415 -8.451 1.621 0.00 0.00 H+0 HETATM 234 H UNK 0 14.904 -8.249 -0.824 0.00 0.00 H+0 HETATM 235 H UNK 0 13.022 -7.415 -2.625 0.00 0.00 H+0 HETATM 236 H UNK 0 10.851 -6.032 -6.175 0.00 0.00 H+0 HETATM 237 H UNK 0 3.639 0.599 -2.204 0.00 0.00 H+0 HETATM 238 H UNK 0 6.071 3.420 -0.928 0.00 0.00 H+0 HETATM 239 H UNK 0 7.482 0.771 -0.427 0.00 0.00 H+0 HETATM 240 H UNK 0 9.178 1.630 -1.718 0.00 0.00 H+0 HETATM 241 H UNK 0 8.690 3.380 -1.411 0.00 0.00 H+0 HETATM 242 H UNK 0 7.765 2.370 -2.533 0.00 0.00 H+0 HETATM 243 H UNK 0 8.321 3.420 0.687 0.00 0.00 H+0 HETATM 244 H UNK 0 7.247 2.343 1.658 0.00 0.00 H+0 HETATM 245 H UNK 0 8.883 1.768 1.072 0.00 0.00 H+0 HETATM 246 H UNK 0 4.802 1.262 0.770 0.00 0.00 H+0 HETATM 247 H UNK 0 6.233 4.611 0.693 0.00 0.00 H+0 HETATM 248 H UNK 0 5.922 6.429 2.199 0.00 0.00 H+0 HETATM 249 H UNK 0 3.549 5.071 3.256 0.00 0.00 H+0 HETATM 250 H UNK 0 4.889 4.982 4.515 0.00 0.00 H+0 HETATM 251 H UNK 0 4.383 6.525 3.837 0.00 0.00 H+0 HETATM 252 H UNK 0 6.585 3.756 3.442 0.00 0.00 H+0 HETATM 253 H UNK 0 7.700 4.819 2.467 0.00 0.00 H+0 HETATM 254 H UNK 0 6.873 4.997 5.290 0.00 0.00 H+0 HETATM 255 H UNK 0 6.793 6.560 4.401 0.00 0.00 H+0 HETATM 256 H UNK 0 8.307 5.668 4.488 0.00 0.00 H+0 HETATM 257 H UNK 0 3.940 4.747 -0.423 0.00 0.00 H+0 HETATM 258 H UNK 0 2.544 8.288 0.260 0.00 0.00 H+0 HETATM 259 H UNK 0 5.000 8.447 1.672 0.00 0.00 H+0 HETATM 260 H UNK 0 3.667 8.570 2.901 0.00 0.00 H+0 HETATM 261 H UNK 0 3.762 9.665 1.458 0.00 0.00 H+0 HETATM 262 H UNK 0 2.061 5.857 1.517 0.00 0.00 H+0 HETATM 263 H UNK 0 1.247 9.286 3.765 0.00 0.00 H+0 HETATM 264 H UNK 0 1.460 10.009 1.379 0.00 0.00 H+0 HETATM 265 H UNK 0 -0.160 9.359 1.038 0.00 0.00 H+0 HETATM 266 H UNK 0 -2.114 10.457 2.129 0.00 0.00 H+0 HETATM 267 H UNK 0 -2.926 12.601 3.059 0.00 0.00 H+0 HETATM 268 H UNK 0 -0.755 15.226 4.324 0.00 0.00 H+0 HETATM 269 H UNK 0 1.129 13.805 3.762 0.00 0.00 H+0 HETATM 270 H UNK 0 1.890 11.714 2.845 0.00 0.00 H+0 HETATM 271 H UNK 0 -0.952 9.202 4.371 0.00 0.00 H+0 HETATM 272 H UNK 0 -0.684 7.023 1.222 0.00 0.00 H+0 HETATM 273 H UNK 0 -2.014 6.034 1.840 0.00 0.00 H+0 HETATM 274 H UNK 0 -2.356 8.761 0.524 0.00 0.00 H+0 HETATM 275 H UNK 0 2.574 -6.117 -0.231 0.00 0.00 H+0 HETATM 276 H UNK 0 -0.695 -7.986 1.217 0.00 0.00 H+0 HETATM 277 H UNK 0 0.468 -8.711 -0.827 0.00 0.00 H+0 HETATM 278 H UNK 0 -0.557 -7.466 -1.753 0.00 0.00 H+0 HETATM 279 H UNK 0 -1.364 -9.737 -0.289 0.00 0.00 H+0 HETATM 280 H UNK 0 -2.077 -6.178 -0.583 0.00 0.00 H+0 HETATM 281 H UNK 0 -2.642 -5.694 3.624 0.00 0.00 H+0 HETATM 282 H UNK 0 -1.366 -6.813 3.171 0.00 0.00 H+0 HETATM 283 H UNK 0 -2.884 -8.553 3.373 0.00 0.00 H+0 CONECT 1 2 152 153 154 CONECT 2 1 3 155 156 CONECT 3 2 4 5 157 CONECT 4 3 158 159 160 CONECT 5 3 6 150 161 CONECT 6 5 7 162 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 163 164 CONECT 10 9 11 165 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 18 166 CONECT 14 13 15 167 168 CONECT 15 14 16 17 169 CONECT 16 15 170 171 172 CONECT 17 15 173 174 175 CONECT 18 13 19 176 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 54 177 CONECT 22 21 23 178 179 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 180 181 CONECT 26 25 27 137 182 CONECT 27 26 28 183 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 184 185 CONECT 31 30 32 186 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 36 187 CONECT 35 34 188 189 190 CONECT 36 34 37 191 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 47 192 CONECT 40 39 41 193 194 CONECT 41 40 42 46 CONECT 42 41 43 195 CONECT 43 42 44 196 CONECT 44 43 45 197 CONECT 45 44 46 198 CONECT 46 45 41 199 CONECT 47 39 48 200 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 55 201 CONECT 51 50 52 202 203 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 21 204 CONECT 55 50 56 205 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 63 206 CONECT 59 58 60 207 208 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 209 CONECT 63 58 64 210 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 139 211 CONECT 67 66 68 212 213 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 214 215 CONECT 71 70 72 100 216 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 217 CONECT 75 74 76 83 218 CONECT 76 75 77 219 220 CONECT 77 76 78 82 CONECT 78 77 79 221 CONECT 79 78 80 222 CONECT 80 79 81 223 CONECT 81 80 82 224 CONECT 82 81 77 225 CONECT 83 75 84 85 CONECT 84 83 CONECT 85 83 86 226 CONECT 86 85 87 97 227 CONECT 87 86 88 228 229 CONECT 88 87 89 96 CONECT 89 88 90 230 CONECT 90 89 91 95 CONECT 91 90 92 231 CONECT 92 91 93 232 CONECT 93 92 94 233 CONECT 94 93 95 234 CONECT 95 94 96 90 CONECT 96 95 88 235 CONECT 97 86 98 99 CONECT 98 97 CONECT 99 97 236 CONECT 100 71 101 237 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 104 107 238 CONECT 104 103 105 106 239 CONECT 105 104 240 241 242 CONECT 106 104 243 244 245 CONECT 107 103 108 246 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 111 115 247 CONECT 111 110 112 113 248 CONECT 112 111 249 250 251 CONECT 113 111 114 252 253 CONECT 114 113 254 255 256 CONECT 115 110 116 257 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 119 120 258 CONECT 119 118 259 260 261 CONECT 120 118 121 262 CONECT 121 120 122 123 CONECT 122 121 CONECT 123 121 124 132 263 CONECT 124 123 125 264 265 CONECT 125 124 126 131 CONECT 126 125 127 266 CONECT 127 126 128 267 CONECT 128 127 129 130 CONECT 129 128 268 CONECT 130 128 131 269 CONECT 131 130 125 270 CONECT 132 123 133 271 CONECT 133 132 134 135 CONECT 134 133 CONECT 135 133 136 272 273 CONECT 136 135 137 274 CONECT 137 136 138 26 CONECT 138 137 CONECT 139 66 140 275 CONECT 140 139 141 142 CONECT 141 140 CONECT 142 140 143 145 276 CONECT 143 142 144 277 278 CONECT 144 143 279 CONECT 145 142 146 280 CONECT 146 145 147 148 CONECT 147 146 CONECT 148 146 149 281 282 CONECT 149 148 150 283 CONECT 150 149 151 5 CONECT 151 150 CONECT 152 1 CONECT 153 1 CONECT 154 1 CONECT 155 2 CONECT 156 2 CONECT 157 3 CONECT 158 4 CONECT 159 4 CONECT 160 4 CONECT 161 5 CONECT 162 6 CONECT 163 9 CONECT 164 9 CONECT 165 10 CONECT 166 13 CONECT 167 14 CONECT 168 14 CONECT 169 15 CONECT 170 16 CONECT 171 16 CONECT 172 16 CONECT 173 17 CONECT 174 17 CONECT 175 17 CONECT 176 18 CONECT 177 21 CONECT 178 22 CONECT 179 22 CONECT 180 25 CONECT 181 25 CONECT 182 26 CONECT 183 27 CONECT 184 30 CONECT 185 30 CONECT 186 31 CONECT 187 34 CONECT 188 35 CONECT 189 35 CONECT 190 35 CONECT 191 36 CONECT 192 39 CONECT 193 40 CONECT 194 40 CONECT 195 42 CONECT 196 43 CONECT 197 44 CONECT 198 45 CONECT 199 46 CONECT 200 47 CONECT 201 50 CONECT 202 51 CONECT 203 51 CONECT 204 54 CONECT 205 55 CONECT 206 58 CONECT 207 59 CONECT 208 59 CONECT 209 62 CONECT 210 63 CONECT 211 66 CONECT 212 67 CONECT 213 67 CONECT 214 70 CONECT 215 70 CONECT 216 71 CONECT 217 74 CONECT 218 75 CONECT 219 76 CONECT 220 76 CONECT 221 78 CONECT 222 79 CONECT 223 80 CONECT 224 81 CONECT 225 82 CONECT 226 85 CONECT 227 86 CONECT 228 87 CONECT 229 87 CONECT 230 89 CONECT 231 91 CONECT 232 92 CONECT 233 93 CONECT 234 94 CONECT 235 96 CONECT 236 99 CONECT 237 100 CONECT 238 103 CONECT 239 104 CONECT 240 105 CONECT 241 105 CONECT 242 105 CONECT 243 106 CONECT 244 106 CONECT 245 106 CONECT 246 107 CONECT 247 110 CONECT 248 111 CONECT 249 112 CONECT 250 112 CONECT 251 112 CONECT 252 113 CONECT 253 113 CONECT 254 114 CONECT 255 114 CONECT 256 114 CONECT 257 115 CONECT 258 118 CONECT 259 119 CONECT 260 119 CONECT 261 119 CONECT 262 120 CONECT 263 123 CONECT 264 124 CONECT 265 124 CONECT 266 126 CONECT 267 127 CONECT 268 129 CONECT 269 130 CONECT 270 131 CONECT 271 132 CONECT 272 135 CONECT 273 135 CONECT 274 136 CONECT 275 139 CONECT 276 142 CONECT 277 143 CONECT 278 143 CONECT 279 144 CONECT 280 145 CONECT 281 148 CONECT 282 148 CONECT 283 149 MASTER 0 0 0 0 0 0 0 0 283 0 580 0 END SMILES for NP0014246 (Humidimycin)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)C([H])([H])[C@]([H])(N([H])C1=O)C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C1=C([H])C4=C([H])C([H])=C([H])C([H])=C4N1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])SSC2([H])[H])C([H])(C([H])([H])[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])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])SSC3([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H] INCHI for NP0014246 (Humidimycin)InChI=1S/C98H132N22O27S4/c1-11-50(7)80-95(143)102-41-75(125)107-68(43-121)91(139)116-71-46-150-151-47-72(94(142)112-64(33-55-23-17-14-18-24-55)88(136)115-67(98(146)147)36-58-35-57-25-19-20-26-60(57)105-58)117-96(144)79(49(5)6)119-97(145)81(51(8)12-2)120-83(131)53(10)104-86(134)62(34-56-27-29-59(122)30-28-56)106-74(124)40-101-85(133)69-44-148-149-45-70(92(140)110-61(31-48(3)4)84(132)100-42-77(127)118-80)108-73(123)37-65(113-90(138)66(38-78(128)129)114-93(71)141)89(137)111-63(32-54-21-15-13-16-22-54)87(135)103-52(9)82(130)99-39-76(126)109-69/h13-30,35,48-53,61-72,79-81,105,121-122H,11-12,31-34,36-47H2,1-10H3,(H,99,130)(H,100,132)(H,101,133)(H,102,143)(H,103,135)(H,104,134)(H,106,124)(H,107,125)(H,108,123)(H,109,126)(H,110,140)(H,111,137)(H,112,142)(H,113,138)(H,114,141)(H,115,136)(H,116,139)(H,117,144)(H,118,127)(H,119,145)(H,120,131)(H,128,129)(H,146,147)/t50-,51-,52-,53-,61-,62+,63-,64-,65-,66-,67-,68-,69-,70+,71+,72+,79-,80-,81-/m0/s1 3D Structure for NP0014246 (Humidimycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C98H132N22O27S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2178.5000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2176.85151 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2S)-2-{[(1S,4S,7S,13R,19R,22S,25S,28S,31S,36S,39S,45S,51S,54S,60S)-4-benzyl-25,45-bis[(2S)-butan-2-yl]-60-(carboxymethyl)-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecaoxo-28-(propan-2-yl)-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecaazatricyclo[34.21.5.4^{13,54}]hexahexacontan-31-yl]formamido}-3-phenylpropanamido]-3-(1H-indol-2-yl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2S)-2-{[(1S,4S,7S,13R,19R,22S,25S,28S,31S,36S,39S,45S,51S,54S,60S)-4-benzyl-25,45-bis[(2S)-butan-2-yl]-60-(carboxymethyl)-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-28-isopropyl-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecaoxo-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecaazatricyclo[34.21.5.4^{13,54}]hexahexacontan-31-yl]formamido}-3-phenylpropanamido]-3-(1H-indol-2-yl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CSSC[C@@H]3NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(=O)N2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)CNC3=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC3=CC=CC=C3N2)C(O)=O)NC(=O)[C@H](CO)NC(=O)CNC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C98H132N22O27S4/c1-11-50(7)80-95(143)102-41-75(125)107-68(43-121)91(139)116-71-46-150-151-47-72(94(142)112-64(33-55-23-17-14-18-24-55)88(136)115-67(98(146)147)36-58-35-57-25-19-20-26-60(57)105-58)117-96(144)79(49(5)6)119-97(145)81(51(8)12-2)120-83(131)53(10)104-86(134)62(34-56-27-29-59(122)30-28-56)106-74(124)40-101-85(133)69-44-148-149-45-70(92(140)110-61(31-48(3)4)84(132)100-42-77(127)118-80)108-73(123)37-65(113-90(138)66(38-78(128)129)114-93(71)141)89(137)111-63(32-54-21-15-13-16-22-54)87(135)103-52(9)82(130)99-39-76(126)109-69/h13-30,35,48-53,61-72,79-81,105,121-122H,11-12,31-34,36-47H2,1-10H3,(H,99,130)(H,100,132)(H,101,133)(H,102,143)(H,103,135)(H,104,134)(H,106,124)(H,107,125)(H,108,123)(H,109,126)(H,110,140)(H,111,137)(H,112,142)(H,113,138)(H,114,141)(H,115,136)(H,116,139)(H,117,144)(H,118,127)(H,119,145)(H,120,131)(H,128,129)(H,146,147)/t50-,51-,52-,53-,61-,62+,63-,64-,65-,66-,67-,68-,69-,70+,71+,72+,79-,80-,81-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KEGZLFHRZXUETN-KUYIIAQISA-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 | NPA018275 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588188 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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