Showing NP-Card for Pinensin A (NP0014445)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:36:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014445 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pinensin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pinensin A is found in Chitinophaga pinensis. It was first documented in 2015 (PMID: 26211520). Based on a literature review very few articles have been published on Pinensin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0014445 (Pinensin A)
Mrv1652307042107023D
287292 0 0 0 0 999 V2000
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M END
3D MOL for NP0014445 (Pinensin A)
RDKit 3D
287292 0 0 0 0 0 0 0 0999 V2000
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16.7224 0.1890 -4.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
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147285 1 0
147286 1 0
148287 1 0
M END
3D SDF for NP0014445 (Pinensin A)
Mrv1652307042107023D
287292 0 0 0 0 999 V2000
-3.2242 -0.5972 7.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7964 -1.2029 6.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0602 -1.7262 5.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6594 -1.6907 5.6226 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 -2.2209 4.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -2.5949 5.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6704 -2.4298 3.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1199 -3.4201 2.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2188 -3.7312 1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 -1.7126 2.3744 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6939 -0.3288 2.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8970 0.0192 2.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6892 0.7710 2.4392 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5609 0.4366 1.6361 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7504 1.6796 0.3445 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4540 2.1552 0.0550 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3432 1.9535 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9366 1.4155 -1.2001 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2892 0.0893 -0.7915 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6401 -0.3361 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5313 0.5391 -0.8378 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9899 -1.7121 -0.2387 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.4115 -3.6427 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9209 -4.3480 2.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2862 -5.6264 2.1992 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9990 -5.7367 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.6352 -2.7081 2.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4385 -1.5743 0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0
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12.3489 -0.5802 -2.0314 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1992 0.5307 -2.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7626 1.6618 -1.8261 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5869 0.3819 -2.6019 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1558 1.7094 -2.8774 N 0 0 2 0 0 0 0 0 0 0 0 0
15.4800 -0.2046 -1.5045 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8669 -0.3639 -2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.6107 -0.4083 -3.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9331 1.4974 -2.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 2.0044 -1.9180 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0332 1.1061 -3.6078 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3992 -0.1632 -4.1782 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9072 -0.3106 -4.3881 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1311 -1.6898 -5.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4269 0.7455 -5.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 -1.3501 -3.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6750 -2.1233 -2.8524 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4942 -1.6845 -3.4574 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5835 -0.8484 -3.9653 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1458 -1.5591 -5.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8531 -0.3809 -3.9330 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6639 0.6841 -3.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5323 0.2453 -2.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6051 2.0475 -3.4901 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6730 2.4237 -5.6425 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.2544 10.2870 -2.0416 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5525 11.0211 -1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6013 12.1856 -2.3947 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6638 10.4261 -1.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9587 8.9009 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 9.8401 -1.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3531 8.7905 0.2316 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6350 7.6711 0.8148 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3185 8.0773 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0065 9.2919 1.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5810 7.2692 2.1002 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2767 6.3160 3.1470 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0014445
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])[H])C([H])([H])C4=C([H])N=C([H])N4[H])C([H])([H])C([H])([H])C3([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C3=C([H])N=C([H])N3[H])[C@@]([H])(SC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])\C(=C(\[H])C([H])([H])[H])C(=O)N([H])\C(=C(\[H])C([H])([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)O[H])C([H])([H])[H])C([H])([H])S[C@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C93H137N27O28S2/c1-16-43(10)70-88(142)114-62(84(138)103-46(13)93(147)148)36-149-47(14)72-90(144)112-61(31-68(126)127)82(136)111-60(30-67(124)125)81(135)108-56(23-24-66(122)123)75(129)98-35-65(121)104-58(28-50-33-96-39-100-50)80(134)109-57(26-41(6)7)79(133)113-63(85(139)106-53(18-3)76(130)105-55(20-5)78(132)116-71(44(11)17-2)89(143)117-70)37-150-48(15)73(91(145)115-69(42(8)9)87(141)102-45(12)74(128)118-72)119-83(137)59(29-51-34-97-40-101-51)110-77(131)54(19-4)107-86(140)64-22-21-25-120(64)92(146)52(94)27-49-32-95-38-99-49/h18-20,32-34,38-48,52,56-64,69-73H,16-17,21-31,35-37,94H2,1-15H3,(H,95,99)(H,96,100)(H,97,101)(H,98,129)(H,102,141)(H,103,138)(H,104,121)(H,105,130)(H,106,139)(H,107,140)(H,108,135)(H,109,134)(H,110,131)(H,111,136)(H,112,144)(H,113,133)(H,114,142)(H,115,145)(H,116,132)(H,117,143)(H,118,128)(H,119,137)(H,122,123)(H,124,125)(H,126,127)(H,147,148)/b53-18-,54-19-,55-20-/t43-,44-,45-,46-,47+,48-,52-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73+/m0/s1
> <INCHI_KEY>
XTTVRTRTRBWWOP-SKCHWBJJSA-N
> <FORMULA>
C93H137N27O28S2
> <MOLECULAR_WEIGHT>
2145.4
> <EXACT_MASS>
2143.956779227
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_ATOM_COUNT>
287
> <JCHEM_AVERAGE_POLARIZABILITY>
220.74441988835196
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
27
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(1R,4S,7S,13S,16S,19S,22R,23R,26R,29S,32S,35Z,38Z,43S,44S,47S,50S)-44-[(2S)-2-[(2Z)-2-{[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}but-2-enamido]-3-(1H-imidazol-5-yl)propanamido]-29,32-bis[(2S)-butan-2-yl]-13-(2-carboxyethyl)-16,19-bis(carboxymethyl)-35,38-diethylidene-7-[(1H-imidazol-5-yl)methyl]-23,43,50-trimethyl-4-(2-methylpropyl)-3,6,9,12,15,18,21,28,31,34,37,40,45,48,51-pentadecaoxo-47-(propan-2-yl)-24,42-dithia-2,5,8,11,14,17,20,27,30,33,36,39,46,49,52-pentadecaazabicyclo[20.18.12]dopentacontan-26-yl]formamido}propanoic acid
> <JCHEM_LOGP>
-15.557882867005537
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.3018905576908537
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.854176205448862
> <JCHEM_PKA_STRONGEST_BASIC>
7.817357129025422
> <JCHEM_POLAR_SURFACE_AREA>
834.4700000000001
> <JCHEM_REFRACTIVITY>
533.8345000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1R,4S,7S,13S,16S,19S,22R,23R,26R,29S,32S,35Z,38Z,43S,44S,47S,50S)-44-[(2S)-2-[(2Z)-2-{[(2S)-1-[(2S)-2-amino-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}but-2-enamido]-3-(3H-imidazol-4-yl)propanamido]-29,32-bis[(2S)-butan-2-yl]-13-(2-carboxyethyl)-16,19-bis(carboxymethyl)-35,38-diethylidene-7-(3H-imidazol-4-ylmethyl)-47-isopropyl-23,43,50-trimethyl-4-(2-methylpropyl)-3,6,9,12,15,18,21,28,31,34,37,40,45,48,51-pentadecaoxo-24,42-dithia-2,5,8,11,14,17,20,27,30,33,36,39,46,49,52-pentadecaazabicyclo[20.18.12]dopentacontan-26-yl]formamido}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014445 (Pinensin A)
RDKit 3D
287292 0 0 0 0 0 0 0 0999 V2000
-3.2242 -0.5972 7.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7964 -1.2029 6.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0602 -1.7262 5.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6594 -1.6907 5.6226 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 -2.2209 4.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -2.5949 5.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6704 -2.4298 3.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1199 -3.4201 2.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2188 -3.7312 1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 -1.7126 2.3744 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6939 -0.3288 2.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8970 0.0192 2.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6892 0.7710 2.4392 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5609 0.4366 1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7504 1.6796 0.3445 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4540 2.1552 0.0550 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3432 1.9535 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9366 1.4155 -1.2001 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2892 0.0893 -0.7915 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6401 -0.3361 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5313 0.5391 -0.8378 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9899 -1.7121 -0.2387 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2031 -2.2085 0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4115 -3.6427 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9209 -4.3480 2.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2862 -5.6264 2.1992 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9990 -5.7367 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0933 -4.5324 0.4565 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4424 -1.7110 -0.0539 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1940 -2.1400 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6243 -2.5984 2.0291 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.1992 0.5307 -2.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7626 1.6618 -1.8261 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5869 0.3819 -2.6019 C 0 0 1 0 0 0 0 0 0 0 0 0
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15.4800 -0.2046 -1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8669 -0.3639 -2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9686 -0.7859 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0432 -0.8166 -2.1350 N 0 0 0 0 0 0 0 0 0 0 0 0
18.6107 -0.4083 -3.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3049 -0.1473 -3.2571 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9331 1.4974 -2.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 2.0044 -1.9180 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0332 1.1061 -3.6078 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3992 -0.1632 -4.1782 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9072 -0.3106 -4.3881 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1311 -1.6898 -5.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4269 0.7455 -5.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 -1.3501 -3.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6750 -2.1233 -2.8524 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4942 -1.6845 -3.4574 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5835 -0.8484 -3.9653 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1458 -1.5591 -5.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 -0.7134 -2.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0122 -0.4215 -1.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9486 -0.8663 -2.9112 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8531 -0.3809 -3.9330 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6639 0.6841 -3.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5323 0.2453 -2.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6051 2.0475 -3.4901 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4307 2.6172 -4.8385 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6730 2.4237 -5.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6848 2.9261 -7.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8236 2.8214 -7.8324 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0913 5.6621 -3.2395 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4336 5.1251 -3.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4956 5.9599 -2.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9474 5.7062 -1.8636 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0032 7.0601 -3.6902 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9499 5.8125 -1.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5828 4.9326 -1.0717 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2083 6.8059 -1.1192 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0548 8.1242 -1.6147 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3889 8.8885 -1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2544 10.2870 -2.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5525 11.0211 -1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6013 12.1856 -2.3947 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6638 10.4261 -1.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9587 8.9009 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 9.8401 -1.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3531 8.7905 0.2316 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6350 7.6711 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3185 8.0773 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0065 9.2919 1.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5810 7.2692 2.1002 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2767 6.3160 3.1470 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5922 6.8980 4.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1256 8.0000 4.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1885 9.3180 4.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9713 9.8562 5.6507 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3592 8.9171 6.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8400 7.7518 6.0835 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0406 4.9757 2.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2497 4.9110 1.3779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1493 3.7572 3.3232 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0691 3.3554 4.3683 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4996 3.5169 4.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4078 3.1421 5.1585 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8700 3.2922 4.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 3.9984 6.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 1.8971 4.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1389 1.4838 5.8871 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2884 0.9958 3.7920 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8254 -1.5251 -4.3011 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6742 -1.7853 -5.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3591 -2.9837 -3.3527 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.3970 -4.4352 -3.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5618 -5.1661 -2.3859 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.1755 -7.5082 -2.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2787 -6.8491 -3.0712 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7351 -8.2000 -3.2775 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4335 -8.5776 -1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7606 -8.2646 -4.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1265 -7.1765 -4.8848 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3953 -9.4035 -4.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2802 -5.1325 -1.6902 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0229 -4.9606 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 -3.9305 -0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4077 -5.6558 0.8836 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7526 -5.4007 1.4367 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1042 -3.9500 1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9271 -6.1146 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6478 -7.6175 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3048 -5.7611 1.8257 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1886 -5.8442 3.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7749 -6.9736 3.6593 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4529 -4.8421 4.2638 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4329 -5.3426 5.2647 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9395 -6.6276 5.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8266 -4.3497 6.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8181 -5.0083 7.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6075 -3.5262 3.7683 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8185 -2.3157 4.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8260 -1.6291 4.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9814 0.4632 7.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3686 -1.2011 8.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9023 -1.1870 6.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2897 -1.1678 6.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7155 -4.0283 3.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8739 -4.6081 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7858 -4.0407 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6305 -2.8959 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 -2.3361 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0896 1.7114 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4281 0.3441 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3539 -0.5258 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4951 3.2525 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3806 2.2152 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2905 0.9256 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0432 2.6931 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8982 1.9240 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5379 -0.6091 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8081 -2.4522 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5214 -1.6129 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1204 -1.9738 0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 -3.9610 3.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4686 -6.6283 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5679 -4.2571 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9330 -1.2991 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5125 -2.9825 2.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2023 -3.3792 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7134 -3.3135 3.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1609 -1.7956 2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7241 -1.2830 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5409 0.4096 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1927 -0.7112 -3.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4859 -1.9847 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2124 -3.4226 -2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7036 -2.3866 -4.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7762 -2.5950 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6009 -2.0560 -2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7197 -0.2266 -3.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7235 2.0536 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3873 2.3638 -3.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0895 -1.1586 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5350 0.5042 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0014445 (Pinensin A)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 -3.224 -0.597 7.739 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.796 -1.203 6.523 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.060 -1.726 5.520 0.00 0.00 C+0 HETATM 4 N UNK 0 -1.659 -1.691 5.623 0.00 0.00 N+0 HETATM 5 C UNK 0 -0.682 -2.221 4.779 0.00 0.00 C+0 HETATM 6 O UNK 0 0.413 -2.595 5.382 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.670 -2.430 3.353 0.00 0.00 C+0 HETATM 8 C UNK 0 0.120 -3.420 2.871 0.00 0.00 C+0 HETATM 9 C UNK 0 0.219 -3.731 1.424 0.00 0.00 C+0 HETATM 10 N UNK 0 -1.406 -1.713 2.374 0.00 0.00 N+0 HETATM 11 C UNK 0 -1.694 -0.329 2.339 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.897 0.019 2.214 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.689 0.771 2.439 0.00 0.00 C+0 HETATM 14 C UNK 0 0.561 0.437 1.636 0.00 0.00 C+0 HETATM 15 S UNK 0 0.750 1.680 0.345 0.00 0.00 S+0 HETATM 16 C UNK 0 2.454 2.155 0.055 0.00 0.00 C+0 HETATM 17 C UNK 0 3.343 1.954 1.233 0.00 0.00 C+0 HETATM 18 C UNK 0 2.937 1.416 -1.200 0.00 0.00 C+0 HETATM 19 N UNK 0 3.289 0.089 -0.792 0.00 0.00 N+0 HETATM 20 C UNK 0 4.640 -0.336 -0.627 0.00 0.00 C+0 HETATM 21 O UNK 0 5.531 0.539 -0.838 0.00 0.00 O+0 HETATM 22 C UNK 0 4.990 -1.712 -0.239 0.00 0.00 C+0 HETATM 23 C UNK 0 4.203 -2.208 0.931 0.00 0.00 C+0 HETATM 24 C UNK 0 4.412 -3.643 1.239 0.00 0.00 C+0 HETATM 25 C UNK 0 3.921 -4.348 2.311 0.00 0.00 C+0 HETATM 26 N UNK 0 4.286 -5.626 2.199 0.00 0.00 N+0 HETATM 27 C UNK 0 4.999 -5.737 1.069 0.00 0.00 C+0 HETATM 28 N UNK 0 5.093 -4.532 0.457 0.00 0.00 N+0 HETATM 29 N UNK 0 6.442 -1.711 -0.054 0.00 0.00 N+0 HETATM 30 C UNK 0 7.194 -2.140 0.999 0.00 0.00 C+0 HETATM 31 O UNK 0 6.624 -2.598 2.029 0.00 0.00 O+0 HETATM 32 C UNK 0 8.710 -2.132 1.086 0.00 0.00 C+0 HETATM 33 C UNK 0 9.208 -2.610 2.177 0.00 0.00 C+0 HETATM 34 C UNK 0 10.635 -2.708 2.482 0.00 0.00 C+0 HETATM 35 N UNK 0 9.438 -1.574 0.028 0.00 0.00 N+0 HETATM 36 C UNK 0 10.743 -1.286 -0.320 0.00 0.00 C+0 HETATM 37 O UNK 0 11.762 -1.495 0.329 0.00 0.00 O+0 HETATM 38 C UNK 0 10.953 -0.631 -1.665 0.00 0.00 C+0 HETATM 39 C UNK 0 10.373 -1.397 -2.802 0.00 0.00 C+0 HETATM 40 C UNK 0 11.483 -2.397 -3.130 0.00 0.00 C+0 HETATM 41 C UNK 0 12.696 -1.966 -2.313 0.00 0.00 C+0 HETATM 42 N UNK 0 12.349 -0.580 -2.031 0.00 0.00 N+0 HETATM 43 C UNK 0 13.199 0.531 -2.135 0.00 0.00 C+0 HETATM 44 O UNK 0 12.763 1.662 -1.826 0.00 0.00 O+0 HETATM 45 C UNK 0 14.587 0.382 -2.602 0.00 0.00 C+0 HETATM 46 N UNK 0 15.156 1.709 -2.877 0.00 0.00 N+0 HETATM 47 C UNK 0 15.480 -0.205 -1.504 0.00 0.00 C+0 HETATM 48 C UNK 0 16.867 -0.364 -2.012 0.00 0.00 C+0 HETATM 49 C UNK 0 17.969 -0.786 -1.312 0.00 0.00 C+0 HETATM 50 N UNK 0 19.043 -0.817 -2.135 0.00 0.00 N+0 HETATM 51 C UNK 0 18.611 -0.408 -3.374 0.00 0.00 C+0 HETATM 52 N UNK 0 17.305 -0.147 -3.257 0.00 0.00 N+0 HETATM 53 C UNK 0 1.933 1.497 -2.272 0.00 0.00 C+0 HETATM 54 O UNK 0 0.802 2.004 -1.918 0.00 0.00 O+0 HETATM 55 N UNK 0 2.033 1.106 -3.608 0.00 0.00 N+0 HETATM 56 C UNK 0 2.399 -0.163 -4.178 0.00 0.00 C+0 HETATM 57 C UNK 0 3.907 -0.311 -4.388 0.00 0.00 C+0 HETATM 58 C UNK 0 4.131 -1.690 -5.007 0.00 0.00 C+0 HETATM 59 C UNK 0 4.427 0.746 -5.324 0.00 0.00 C+0 HETATM 60 C UNK 0 1.867 -1.350 -3.477 0.00 0.00 C+0 HETATM 61 O UNK 0 2.675 -2.123 -2.852 0.00 0.00 O+0 HETATM 62 N UNK 0 0.494 -1.685 -3.457 0.00 0.00 N+0 HETATM 63 C UNK 0 -0.584 -0.848 -3.965 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.146 -1.559 -5.174 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.556 -0.713 -2.857 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.012 -0.422 -1.728 0.00 0.00 O+0 HETATM 67 N UNK 0 -2.949 -0.866 -2.911 0.00 0.00 N+0 HETATM 68 C UNK 0 -3.853 -0.381 -3.933 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.664 0.684 -3.297 0.00 0.00 C+0 HETATM 70 O UNK 0 -5.532 0.245 -2.451 0.00 0.00 O+0 HETATM 71 N UNK 0 -4.605 2.047 -3.490 0.00 0.00 N+0 HETATM 72 C UNK 0 -4.431 2.617 -4.838 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.673 2.424 -5.643 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.685 2.926 -7.015 0.00 0.00 C+0 HETATM 75 O UNK 0 -4.705 3.466 -7.539 0.00 0.00 O+0 HETATM 76 O UNK 0 -6.824 2.821 -7.832 0.00 0.00 O+0 HETATM 77 C UNK 0 -3.870 3.974 -4.771 0.00 0.00 C+0 HETATM 78 O UNK 0 -3.153 4.292 -5.811 0.00 0.00 O+0 HETATM 79 N UNK 0 -3.971 4.958 -3.800 0.00 0.00 N+0 HETATM 80 C UNK 0 -5.091 5.662 -3.240 0.00 0.00 C+0 HETATM 81 C UNK 0 -6.434 5.125 -3.617 0.00 0.00 C+0 HETATM 82 C UNK 0 -7.496 5.960 -2.998 0.00 0.00 C+0 HETATM 83 O UNK 0 -7.947 5.706 -1.864 0.00 0.00 O+0 HETATM 84 O UNK 0 -8.003 7.060 -3.690 0.00 0.00 O+0 HETATM 85 C UNK 0 -4.950 5.813 -1.759 0.00 0.00 C+0 HETATM 86 O UNK 0 -5.583 4.933 -1.072 0.00 0.00 O+0 HETATM 87 N UNK 0 -4.208 6.806 -1.119 0.00 0.00 N+0 HETATM 88 C UNK 0 -4.055 8.124 -1.615 0.00 0.00 C+0 HETATM 89 C UNK 0 -5.389 8.889 -1.521 0.00 0.00 C+0 HETATM 90 C UNK 0 -5.254 10.287 -2.042 0.00 0.00 C+0 HETATM 91 C UNK 0 -6.553 11.021 -1.950 0.00 0.00 C+0 HETATM 92 O UNK 0 -6.601 12.186 -2.395 0.00 0.00 O+0 HETATM 93 O UNK 0 -7.664 10.426 -1.394 0.00 0.00 O+0 HETATM 94 C UNK 0 -2.959 8.901 -1.005 0.00 0.00 C+0 HETATM 95 O UNK 0 -2.510 9.840 -1.795 0.00 0.00 O+0 HETATM 96 N UNK 0 -2.353 8.790 0.232 0.00 0.00 N+0 HETATM 97 C UNK 0 -1.635 7.671 0.815 0.00 0.00 C+0 HETATM 98 C UNK 0 -0.319 8.077 1.387 0.00 0.00 C+0 HETATM 99 O UNK 0 0.007 9.292 1.196 0.00 0.00 O+0 HETATM 100 N UNK 0 0.581 7.269 2.100 0.00 0.00 N+0 HETATM 101 C UNK 0 0.277 6.316 3.147 0.00 0.00 C+0 HETATM 102 C UNK 0 -0.592 6.898 4.221 0.00 0.00 C+0 HETATM 103 C UNK 0 0.126 8.000 4.952 0.00 0.00 C+0 HETATM 104 C UNK 0 0.189 9.318 4.652 0.00 0.00 C+0 HETATM 105 N UNK 0 0.971 9.856 5.651 0.00 0.00 N+0 HETATM 106 C UNK 0 1.359 8.917 6.507 0.00 0.00 C+0 HETATM 107 N UNK 0 0.840 7.752 6.083 0.00 0.00 N+0 HETATM 108 C UNK 0 -0.041 4.976 2.653 0.00 0.00 C+0 HETATM 109 O UNK 0 -0.250 4.911 1.378 0.00 0.00 O+0 HETATM 110 N UNK 0 -0.149 3.757 3.323 0.00 0.00 N+0 HETATM 111 C UNK 0 -1.069 3.355 4.368 0.00 0.00 C+0 HETATM 112 C UNK 0 -2.500 3.517 4.012 0.00 0.00 C+0 HETATM 113 C UNK 0 -3.408 3.142 5.159 0.00 0.00 C+0 HETATM 114 C UNK 0 -4.870 3.292 4.739 0.00 0.00 C+0 HETATM 115 C UNK 0 -3.148 3.998 6.382 0.00 0.00 C+0 HETATM 116 C UNK 0 -0.832 1.897 4.717 0.00 0.00 C+0 HETATM 117 O UNK 0 -1.139 1.484 5.887 0.00 0.00 O+0 HETATM 118 N UNK 0 -0.288 0.996 3.792 0.00 0.00 N+0 HETATM 119 C UNK 0 -4.825 -1.525 -4.301 0.00 0.00 C+0 HETATM 120 C UNK 0 -4.674 -1.785 -5.773 0.00 0.00 C+0 HETATM 121 S UNK 0 -4.359 -2.984 -3.353 0.00 0.00 S+0 HETATM 122 C UNK 0 -5.397 -4.435 -3.744 0.00 0.00 C+0 HETATM 123 C UNK 0 -5.562 -5.166 -2.386 0.00 0.00 C+0 HETATM 124 C UNK 0 -5.979 -6.565 -2.595 0.00 0.00 C+0 HETATM 125 O UNK 0 -5.176 -7.508 -2.341 0.00 0.00 O+0 HETATM 126 N UNK 0 -7.279 -6.849 -3.071 0.00 0.00 N+0 HETATM 127 C UNK 0 -7.735 -8.200 -3.277 0.00 0.00 C+0 HETATM 128 C UNK 0 -8.434 -8.578 -1.941 0.00 0.00 C+0 HETATM 129 C UNK 0 -8.761 -8.265 -4.316 0.00 0.00 C+0 HETATM 130 O UNK 0 -9.127 -7.176 -4.885 0.00 0.00 O+0 HETATM 131 O UNK 0 -9.395 -9.403 -4.760 0.00 0.00 O+0 HETATM 132 N UNK 0 -4.280 -5.133 -1.690 0.00 0.00 N+0 HETATM 133 C UNK 0 -4.023 -4.961 -0.352 0.00 0.00 C+0 HETATM 134 O UNK 0 -3.241 -3.930 -0.086 0.00 0.00 O+0 HETATM 135 C UNK 0 -4.408 -5.656 0.884 0.00 0.00 C+0 HETATM 136 C UNK 0 -5.753 -5.401 1.437 0.00 0.00 C+0 HETATM 137 C UNK 0 -6.104 -3.950 1.688 0.00 0.00 C+0 HETATM 138 C UNK 0 -6.927 -6.115 0.858 0.00 0.00 C+0 HETATM 139 C UNK 0 -6.648 -7.617 1.047 0.00 0.00 C+0 HETATM 140 N UNK 0 -3.305 -5.761 1.826 0.00 0.00 N+0 HETATM 141 C UNK 0 -3.189 -5.844 3.177 0.00 0.00 C+0 HETATM 142 O UNK 0 -2.775 -6.974 3.659 0.00 0.00 O+0 HETATM 143 C UNK 0 -3.453 -4.842 4.264 0.00 0.00 C+0 HETATM 144 C UNK 0 -4.433 -5.343 5.265 0.00 0.00 C+0 HETATM 145 C UNK 0 -3.939 -6.628 5.937 0.00 0.00 C+0 HETATM 146 C UNK 0 -4.827 -4.350 6.332 0.00 0.00 C+0 HETATM 147 C UNK 0 -5.818 -5.008 7.300 0.00 0.00 C+0 HETATM 148 N UNK 0 -3.607 -3.526 3.768 0.00 0.00 N+0 HETATM 149 C UNK 0 -3.818 -2.316 4.429 0.00 0.00 C+0 HETATM 150 O UNK 0 -4.826 -1.629 4.010 0.00 0.00 O+0 HETATM 151 H UNK 0 -2.981 0.463 7.609 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.369 -1.201 8.151 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.980 -0.648 8.567 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.902 -1.187 6.468 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.290 -1.168 6.499 0.00 0.00 H+0 HETATM 156 H UNK 0 0.716 -4.028 3.576 0.00 0.00 H+0 HETATM 157 H UNK 0 0.874 -4.608 1.266 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.786 -4.041 1.094 0.00 0.00 H+0 HETATM 159 H UNK 0 0.631 -2.896 0.822 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.778 -2.336 1.577 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.090 1.711 2.019 0.00 0.00 H+0 HETATM 162 H UNK 0 1.428 0.344 2.296 0.00 0.00 H+0 HETATM 163 H UNK 0 0.354 -0.526 1.103 0.00 0.00 H+0 HETATM 164 H UNK 0 2.495 3.252 -0.214 0.00 0.00 H+0 HETATM 165 H UNK 0 4.381 2.215 0.950 0.00 0.00 H+0 HETATM 166 H UNK 0 3.291 0.926 1.631 0.00 0.00 H+0 HETATM 167 H UNK 0 3.043 2.693 2.016 0.00 0.00 H+0 HETATM 168 H UNK 0 3.898 1.924 -1.458 0.00 0.00 H+0 HETATM 169 H UNK 0 2.538 -0.609 -0.600 0.00 0.00 H+0 HETATM 170 H UNK 0 4.808 -2.452 -1.036 0.00 0.00 H+0 HETATM 171 H UNK 0 4.521 -1.613 1.826 0.00 0.00 H+0 HETATM 172 H UNK 0 3.120 -1.974 0.802 0.00 0.00 H+0 HETATM 173 H UNK 0 3.321 -3.961 3.142 0.00 0.00 H+0 HETATM 174 H UNK 0 5.469 -6.628 0.635 0.00 0.00 H+0 HETATM 175 H UNK 0 5.568 -4.257 -0.423 0.00 0.00 H+0 HETATM 176 H UNK 0 6.933 -1.299 -0.922 0.00 0.00 H+0 HETATM 177 H UNK 0 8.512 -2.982 2.972 0.00 0.00 H+0 HETATM 178 H UNK 0 11.202 -3.379 1.809 0.00 0.00 H+0 HETATM 179 H UNK 0 10.713 -3.313 3.470 0.00 0.00 H+0 HETATM 180 H UNK 0 11.161 -1.796 2.711 0.00 0.00 H+0 HETATM 181 H UNK 0 8.724 -1.283 -0.801 0.00 0.00 H+0 HETATM 182 H UNK 0 10.541 0.410 -1.636 0.00 0.00 H+0 HETATM 183 H UNK 0 10.193 -0.711 -3.681 0.00 0.00 H+0 HETATM 184 H UNK 0 9.486 -1.985 -2.543 0.00 0.00 H+0 HETATM 185 H UNK 0 11.212 -3.423 -2.855 0.00 0.00 H+0 HETATM 186 H UNK 0 11.704 -2.387 -4.199 0.00 0.00 H+0 HETATM 187 H UNK 0 12.776 -2.595 -1.421 0.00 0.00 H+0 HETATM 188 H UNK 0 13.601 -2.056 -2.940 0.00 0.00 H+0 HETATM 189 H UNK 0 14.720 -0.227 -3.489 0.00 0.00 H+0 HETATM 190 H UNK 0 15.723 2.054 -2.066 0.00 0.00 H+0 HETATM 191 H UNK 0 14.387 2.364 -3.074 0.00 0.00 H+0 HETATM 192 H UNK 0 15.089 -1.159 -1.128 0.00 0.00 H+0 HETATM 193 H UNK 0 15.535 0.504 -0.644 0.00 0.00 H+0 HETATM 194 H UNK 0 18.028 -1.063 -0.257 0.00 0.00 H+0 HETATM 195 H UNK 0 19.265 -0.343 -4.233 0.00 0.00 H+0 HETATM 196 H UNK 0 16.722 0.189 -4.067 0.00 0.00 H+0 HETATM 197 H UNK 0 1.795 1.876 -4.338 0.00 0.00 H+0 HETATM 198 H UNK 0 1.987 -0.239 -5.226 0.00 0.00 H+0 HETATM 199 H UNK 0 4.454 -0.309 -3.436 0.00 0.00 H+0 HETATM 200 H UNK 0 3.179 -2.236 -5.120 0.00 0.00 H+0 HETATM 201 H UNK 0 4.759 -2.324 -4.342 0.00 0.00 H+0 HETATM 202 H UNK 0 4.659 -1.612 -5.980 0.00 0.00 H+0 HETATM 203 H UNK 0 5.335 1.183 -4.882 0.00 0.00 H+0 HETATM 204 H UNK 0 3.629 1.526 -5.487 0.00 0.00 H+0 HETATM 205 H UNK 0 4.666 0.310 -6.296 0.00 0.00 H+0 HETATM 206 H UNK 0 0.150 -2.614 -3.051 0.00 0.00 H+0 HETATM 207 H UNK 0 -0.194 0.129 -4.304 0.00 0.00 H+0 HETATM 208 H UNK 0 -1.417 -0.848 -5.989 0.00 0.00 H+0 HETATM 209 H UNK 0 -0.296 -2.154 -5.621 0.00 0.00 H+0 HETATM 210 H UNK 0 -1.937 -2.294 -4.942 0.00 0.00 H+0 HETATM 211 H UNK 0 -3.443 -1.391 -2.123 0.00 0.00 H+0 HETATM 212 H UNK 0 -3.347 -0.015 -4.834 0.00 0.00 H+0 HETATM 213 H UNK 0 -4.680 2.765 -2.719 0.00 0.00 H+0 HETATM 214 H UNK 0 -3.665 1.907 -5.305 0.00 0.00 H+0 HETATM 215 H UNK 0 -6.611 2.726 -5.093 0.00 0.00 H+0 HETATM 216 H UNK 0 -5.866 1.285 -5.751 0.00 0.00 H+0 HETATM 217 H UNK 0 -7.684 3.295 -7.592 0.00 0.00 H+0 HETATM 218 H UNK 0 -3.028 5.288 -3.373 0.00 0.00 H+0 HETATM 219 H UNK 0 -5.060 6.711 -3.648 0.00 0.00 H+0 HETATM 220 H UNK 0 -6.554 5.181 -4.702 0.00 0.00 H+0 HETATM 221 H UNK 0 -6.608 4.095 -3.200 0.00 0.00 H+0 HETATM 222 H UNK 0 -7.552 7.353 -4.549 0.00 0.00 H+0 HETATM 223 H UNK 0 -3.743 6.542 -0.215 0.00 0.00 H+0 HETATM 224 H UNK 0 -3.875 8.081 -2.718 0.00 0.00 H+0 HETATM 225 H UNK 0 -6.188 8.322 -2.021 0.00 0.00 H+0 HETATM 226 H UNK 0 -5.659 8.937 -0.438 0.00 0.00 H+0 HETATM 227 H UNK 0 -4.944 10.312 -3.098 0.00 0.00 H+0 HETATM 228 H UNK 0 -4.527 10.864 -1.421 0.00 0.00 H+0 HETATM 229 H UNK 0 -7.631 9.610 -0.785 0.00 0.00 H+0 HETATM 230 H UNK 0 -2.398 9.645 0.867 0.00 0.00 H+0 HETATM 231 H UNK 0 -1.438 6.874 0.046 0.00 0.00 H+0 HETATM 232 H UNK 0 -2.292 7.207 1.579 0.00 0.00 H+0 HETATM 233 H UNK 0 1.618 7.364 1.846 0.00 0.00 H+0 HETATM 234 H UNK 0 1.309 6.226 3.740 0.00 0.00 H+0 HETATM 235 H UNK 0 -1.501 7.399 3.819 0.00 0.00 H+0 HETATM 236 H UNK 0 -0.927 6.125 4.906 0.00 0.00 H+0 HETATM 237 H UNK 0 -0.242 9.882 3.835 0.00 0.00 H+0 HETATM 238 H UNK 0 1.981 9.006 7.413 0.00 0.00 H+0 HETATM 239 H UNK 0 0.950 6.826 6.537 0.00 0.00 H+0 HETATM 240 H UNK 0 0.544 2.974 3.033 0.00 0.00 H+0 HETATM 241 H UNK 0 -0.787 3.920 5.288 0.00 0.00 H+0 HETATM 242 H UNK 0 -2.807 2.820 3.173 0.00 0.00 H+0 HETATM 243 H UNK 0 -2.749 4.526 3.604 0.00 0.00 H+0 HETATM 244 H UNK 0 -3.261 2.095 5.410 0.00 0.00 H+0 HETATM 245 H UNK 0 -5.099 4.298 4.393 0.00 0.00 H+0 HETATM 246 H UNK 0 -5.527 3.026 5.594 0.00 0.00 H+0 HETATM 247 H UNK 0 -5.089 2.600 3.919 0.00 0.00 H+0 HETATM 248 H UNK 0 -4.031 4.009 7.072 0.00 0.00 H+0 HETATM 249 H UNK 0 -2.283 3.647 6.921 0.00 0.00 H+0 HETATM 250 H UNK 0 -3.064 5.048 6.026 0.00 0.00 H+0 HETATM 251 H UNK 0 0.518 0.381 4.139 0.00 0.00 H+0 HETATM 252 H UNK 0 -5.855 -1.254 -4.034 0.00 0.00 H+0 HETATM 253 H UNK 0 -5.647 -1.720 -6.301 0.00 0.00 H+0 HETATM 254 H UNK 0 -4.002 -1.031 -6.219 0.00 0.00 H+0 HETATM 255 H UNK 0 -4.193 -2.792 -5.908 0.00 0.00 H+0 HETATM 256 H UNK 0 -6.394 -4.136 -4.066 0.00 0.00 H+0 HETATM 257 H UNK 0 -4.857 -5.084 -4.451 0.00 0.00 H+0 HETATM 258 H UNK 0 -6.342 -4.564 -1.881 0.00 0.00 H+0 HETATM 259 H UNK 0 -7.957 -6.081 -3.292 0.00 0.00 H+0 HETATM 260 H UNK 0 -6.875 -8.888 -3.379 0.00 0.00 H+0 HETATM 261 H UNK 0 -8.609 -7.669 -1.344 0.00 0.00 H+0 HETATM 262 H UNK 0 -7.777 -9.298 -1.379 0.00 0.00 H+0 HETATM 263 H UNK 0 -9.375 -9.109 -2.174 0.00 0.00 H+0 HETATM 264 H UNK 0 -8.912 -10.195 -5.158 0.00 0.00 H+0 HETATM 265 H UNK 0 -3.445 -5.248 -2.369 0.00 0.00 H+0 HETATM 266 H UNK 0 -4.545 -6.767 0.473 0.00 0.00 H+0 HETATM 267 H UNK 0 -5.762 -5.817 2.535 0.00 0.00 H+0 HETATM 268 H UNK 0 -7.058 -3.738 1.140 0.00 0.00 H+0 HETATM 269 H UNK 0 -6.166 -3.657 2.731 0.00 0.00 H+0 HETATM 270 H UNK 0 -5.359 -3.278 1.181 0.00 0.00 H+0 HETATM 271 H UNK 0 -7.792 -5.842 1.550 0.00 0.00 H+0 HETATM 272 H UNK 0 -7.170 -5.836 -0.147 0.00 0.00 H+0 HETATM 273 H UNK 0 -6.178 -7.969 0.132 0.00 0.00 H+0 HETATM 274 H UNK 0 -7.600 -8.136 1.325 0.00 0.00 H+0 HETATM 275 H UNK 0 -5.912 -7.787 1.880 0.00 0.00 H+0 HETATM 276 H UNK 0 -2.349 -5.801 1.278 0.00 0.00 H+0 HETATM 277 H UNK 0 -2.477 -4.771 4.883 0.00 0.00 H+0 HETATM 278 H UNK 0 -5.371 -5.622 4.760 0.00 0.00 H+0 HETATM 279 H UNK 0 -4.250 -7.514 5.388 0.00 0.00 H+0 HETATM 280 H UNK 0 -2.845 -6.530 5.986 0.00 0.00 H+0 HETATM 281 H UNK 0 -4.313 -6.581 6.982 0.00 0.00 H+0 HETATM 282 H UNK 0 -5.340 -3.498 5.896 0.00 0.00 H+0 HETATM 283 H UNK 0 -3.929 -4.092 6.902 0.00 0.00 H+0 HETATM 284 H UNK 0 -6.607 -4.260 7.527 0.00 0.00 H+0 HETATM 285 H UNK 0 -6.292 -5.899 6.822 0.00 0.00 H+0 HETATM 286 H UNK 0 -5.349 -5.269 8.263 0.00 0.00 H+0 HETATM 287 H UNK 0 -3.546 -3.436 2.696 0.00 0.00 H+0 CONECT 1 2 151 152 153 CONECT 2 1 3 154 CONECT 3 2 4 149 CONECT 4 3 5 155 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 10 CONECT 8 7 9 156 CONECT 9 8 157 158 159 CONECT 10 7 11 160 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 118 161 CONECT 14 13 15 162 163 CONECT 15 14 16 CONECT 16 15 17 18 164 CONECT 17 16 165 166 167 CONECT 18 16 19 53 168 CONECT 19 18 20 169 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 29 170 CONECT 23 22 24 171 172 CONECT 24 23 25 28 CONECT 25 24 26 173 CONECT 26 25 27 CONECT 27 26 28 174 CONECT 28 27 24 175 CONECT 29 22 30 176 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 35 CONECT 33 32 34 177 CONECT 34 33 178 179 180 CONECT 35 32 36 181 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 42 182 CONECT 39 38 40 183 184 CONECT 40 39 41 185 186 CONECT 41 40 42 187 188 CONECT 42 41 43 38 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 47 189 CONECT 46 45 190 191 CONECT 47 45 48 192 193 CONECT 48 47 49 52 CONECT 49 48 50 194 CONECT 50 49 51 CONECT 51 50 52 195 CONECT 52 51 48 196 CONECT 53 18 54 55 CONECT 54 53 CONECT 55 53 56 197 CONECT 56 55 57 60 198 CONECT 57 56 58 59 199 CONECT 58 57 200 201 202 CONECT 59 57 203 204 205 CONECT 60 56 61 62 CONECT 61 60 CONECT 62 60 63 206 CONECT 63 62 64 65 207 CONECT 64 63 208 209 210 CONECT 65 63 66 67 CONECT 66 65 CONECT 67 65 68 211 CONECT 68 67 69 119 212 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 213 CONECT 72 71 73 77 214 CONECT 73 72 74 215 216 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 217 CONECT 77 72 78 79 CONECT 78 77 CONECT 79 77 80 218 CONECT 80 79 81 85 219 CONECT 81 80 82 220 221 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 222 CONECT 85 80 86 87 CONECT 86 85 CONECT 87 85 88 223 CONECT 88 87 89 94 224 CONECT 89 88 90 225 226 CONECT 90 89 91 227 228 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 229 CONECT 94 88 95 96 CONECT 95 94 CONECT 96 94 97 230 CONECT 97 96 98 231 232 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 101 233 CONECT 101 100 102 108 234 CONECT 102 101 103 235 236 CONECT 103 102 104 107 CONECT 104 103 105 237 CONECT 105 104 106 CONECT 106 105 107 238 CONECT 107 106 103 239 CONECT 108 101 109 110 CONECT 109 108 CONECT 110 108 111 240 CONECT 111 110 112 116 241 CONECT 112 111 113 242 243 CONECT 113 112 114 115 244 CONECT 114 113 245 246 247 CONECT 115 113 248 249 250 CONECT 116 111 117 118 CONECT 117 116 CONECT 118 116 13 251 CONECT 119 68 120 121 252 CONECT 120 119 253 254 255 CONECT 121 119 122 CONECT 122 121 123 256 257 CONECT 123 122 124 132 258 CONECT 124 123 125 126 CONECT 125 124 CONECT 126 124 127 259 CONECT 127 126 128 129 260 CONECT 128 127 261 262 263 CONECT 129 127 130 131 CONECT 130 129 CONECT 131 129 264 CONECT 132 123 133 265 CONECT 133 132 134 135 CONECT 134 133 CONECT 135 133 136 140 266 CONECT 136 135 137 138 267 CONECT 137 136 268 269 270 CONECT 138 136 139 271 272 CONECT 139 138 273 274 275 CONECT 140 135 141 276 CONECT 141 140 142 143 CONECT 142 141 CONECT 143 141 144 148 277 CONECT 144 143 145 146 278 CONECT 145 144 279 280 281 CONECT 146 144 147 282 283 CONECT 147 146 284 285 286 CONECT 148 143 149 287 CONECT 149 148 150 3 CONECT 150 149 CONECT 151 1 CONECT 152 1 CONECT 153 1 CONECT 154 2 CONECT 155 4 CONECT 156 8 CONECT 157 9 CONECT 158 9 CONECT 159 9 CONECT 160 10 CONECT 161 13 CONECT 162 14 CONECT 163 14 CONECT 164 16 CONECT 165 17 CONECT 166 17 CONECT 167 17 CONECT 168 18 CONECT 169 19 CONECT 170 22 CONECT 171 23 CONECT 172 23 CONECT 173 25 CONECT 174 27 CONECT 175 28 CONECT 176 29 CONECT 177 33 CONECT 178 34 CONECT 179 34 CONECT 180 34 CONECT 181 35 CONECT 182 38 CONECT 183 39 CONECT 184 39 CONECT 185 40 CONECT 186 40 CONECT 187 41 CONECT 188 41 CONECT 189 45 CONECT 190 46 CONECT 191 46 CONECT 192 47 CONECT 193 47 CONECT 194 49 CONECT 195 51 CONECT 196 52 CONECT 197 55 CONECT 198 56 CONECT 199 57 CONECT 200 58 CONECT 201 58 CONECT 202 58 CONECT 203 59 CONECT 204 59 CONECT 205 59 CONECT 206 62 CONECT 207 63 CONECT 208 64 CONECT 209 64 CONECT 210 64 CONECT 211 67 CONECT 212 68 CONECT 213 71 CONECT 214 72 CONECT 215 73 CONECT 216 73 CONECT 217 76 CONECT 218 79 CONECT 219 80 CONECT 220 81 CONECT 221 81 CONECT 222 84 CONECT 223 87 CONECT 224 88 CONECT 225 89 CONECT 226 89 CONECT 227 90 CONECT 228 90 CONECT 229 93 CONECT 230 96 CONECT 231 97 CONECT 232 97 CONECT 233 100 CONECT 234 101 CONECT 235 102 CONECT 236 102 CONECT 237 104 CONECT 238 106 CONECT 239 107 CONECT 240 110 CONECT 241 111 CONECT 242 112 CONECT 243 112 CONECT 244 113 CONECT 245 114 CONECT 246 114 CONECT 247 114 CONECT 248 115 CONECT 249 115 CONECT 250 115 CONECT 251 118 CONECT 252 119 CONECT 253 120 CONECT 254 120 CONECT 255 120 CONECT 256 122 CONECT 257 122 CONECT 258 123 CONECT 259 126 CONECT 260 127 CONECT 261 128 CONECT 262 128 CONECT 263 128 CONECT 264 131 CONECT 265 132 CONECT 266 135 CONECT 267 136 CONECT 268 137 CONECT 269 137 CONECT 270 137 CONECT 271 138 CONECT 272 138 CONECT 273 139 CONECT 274 139 CONECT 275 139 CONECT 276 140 CONECT 277 143 CONECT 278 144 CONECT 279 145 CONECT 280 145 CONECT 281 145 CONECT 282 146 CONECT 283 146 CONECT 284 147 CONECT 285 147 CONECT 286 147 CONECT 287 148 MASTER 0 0 0 0 0 0 0 0 287 0 584 0 END SMILES for NP0014445 (Pinensin A)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])[H])C([H])([H])C4=C([H])N=C([H])N4[H])C([H])([H])C([H])([H])C3([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C3=C([H])N=C([H])N3[H])[C@@]([H])(SC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])\C(=C(\[H])C([H])([H])[H])C(=O)N([H])\C(=C(\[H])C([H])([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)O[H])C([H])([H])[H])C([H])([H])S[C@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)O[H] INCHI for NP0014445 (Pinensin A)InChI=1S/C93H137N27O28S2/c1-16-43(10)70-88(142)114-62(84(138)103-46(13)93(147)148)36-149-47(14)72-90(144)112-61(31-68(126)127)82(136)111-60(30-67(124)125)81(135)108-56(23-24-66(122)123)75(129)98-35-65(121)104-58(28-50-33-96-39-100-50)80(134)109-57(26-41(6)7)79(133)113-63(85(139)106-53(18-3)76(130)105-55(20-5)78(132)116-71(44(11)17-2)89(143)117-70)37-150-48(15)73(91(145)115-69(42(8)9)87(141)102-45(12)74(128)118-72)119-83(137)59(29-51-34-97-40-101-51)110-77(131)54(19-4)107-86(140)64-22-21-25-120(64)92(146)52(94)27-49-32-95-38-99-49/h18-20,32-34,38-48,52,56-64,69-73H,16-17,21-31,35-37,94H2,1-15H3,(H,95,99)(H,96,100)(H,97,101)(H,98,129)(H,102,141)(H,103,138)(H,104,121)(H,105,130)(H,106,139)(H,107,140)(H,108,135)(H,109,134)(H,110,131)(H,111,136)(H,112,144)(H,113,133)(H,114,142)(H,115,145)(H,116,132)(H,117,143)(H,118,128)(H,119,137)(H,122,123)(H,124,125)(H,126,127)(H,147,148)/b53-18-,54-19-,55-20-/t43-,44-,45-,46-,47+,48-,52-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73+/m0/s1 3D Structure for NP0014445 (Pinensin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C93H137N27O28S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2145.4000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2143.95678 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-{[(1R,4S,7S,13S,16S,19S,22R,23R,26R,29S,32S,35Z,38Z,43S,44S,47S,50S)-44-[(2S)-2-[(2Z)-2-{[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}but-2-enamido]-3-(1H-imidazol-5-yl)propanamido]-29,32-bis[(2S)-butan-2-yl]-13-(2-carboxyethyl)-16,19-bis(carboxymethyl)-35,38-diethylidene-7-[(1H-imidazol-5-yl)methyl]-23,43,50-trimethyl-4-(2-methylpropyl)-3,6,9,12,15,18,21,28,31,34,37,40,45,48,51-pentadecaoxo-47-(propan-2-yl)-24,42-dithia-2,5,8,11,14,17,20,27,30,33,36,39,46,49,52-pentadecaazabicyclo[20.18.12]dopentacontan-26-yl]formamido}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-{[(1R,4S,7S,13S,16S,19S,22R,23R,26R,29S,32S,35Z,38Z,43S,44S,47S,50S)-44-[(2S)-2-[(2Z)-2-{[(2S)-1-[(2S)-2-amino-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}but-2-enamido]-3-(3H-imidazol-4-yl)propanamido]-29,32-bis[(2S)-butan-2-yl]-13-(2-carboxyethyl)-16,19-bis(carboxymethyl)-35,38-diethylidene-7-(3H-imidazol-4-ylmethyl)-47-isopropyl-23,43,50-trimethyl-4-(2-methylpropyl)-3,6,9,12,15,18,21,28,31,34,37,40,45,48,51-pentadecaoxo-24,42-dithia-2,5,8,11,14,17,20,27,30,33,36,39,46,49,52-pentadecaazabicyclo[20.18.12]dopentacontan-26-yl]formamido}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)\C(NC(=O)\C(NC(=O)[C@@H]2CS[C@@H](C)[C@@H](NC(=O)[C@H](CC3=CN=CN3)NC(=O)C(\NC(=O)[C@@H]3CCCN3C(=O)[C@@H](N)CC3=CN=CN3)=C\C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)SC[C@H](NC1=O)C(=O)N[C@@H](C)C(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N2)=C\C)=C\C)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C93H137N27O28S2/c1-16-43(10)70-88(142)114-62(84(138)103-46(13)93(147)148)36-149-47(14)72-90(144)112-61(31-68(126)127)82(136)111-60(30-67(124)125)81(135)108-56(23-24-66(122)123)75(129)98-35-65(121)104-58(28-50-33-96-39-100-50)80(134)109-57(26-41(6)7)79(133)113-63(85(139)106-53(18-3)76(130)105-55(20-5)78(132)116-71(44(11)17-2)89(143)117-70)37-150-48(15)73(91(145)115-69(42(8)9)87(141)102-45(12)74(128)118-72)119-83(137)59(29-51-34-97-40-101-51)110-77(131)54(19-4)107-86(140)64-22-21-25-120(64)92(146)52(94)27-49-32-95-38-99-49/h18-20,32-34,38-48,52,56-64,69-73H,16-17,21-31,35-37,94H2,1-15H3,(H,95,99)(H,96,100)(H,97,101)(H,98,129)(H,102,141)(H,103,138)(H,104,121)(H,105,130)(H,106,139)(H,107,140)(H,108,135)(H,109,134)(H,110,131)(H,111,136)(H,112,144)(H,113,133)(H,114,142)(H,115,145)(H,116,132)(H,117,143)(H,118,128)(H,119,137)(H,122,123)(H,124,125)(H,126,127)(H,147,148)/b53-18-,54-19-,55-20-/t43-,44-,45-,46-,47+,48-,52-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XTTVRTRTRBWWOP-SKCHWBJJSA-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 | NPA020235 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35000188 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588753 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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