Showing NP-Card for Salinipeptin D (NP0019226)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:47:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:30:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019226 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Salinipeptin D | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Salinipeptin D is found in Streptomyces. Based on a literature review very few articles have been published on Salinipeptin D. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019226 (Salinipeptin D)
Mrv1652307042107443D
299302 0 0 0 0 999 V2000
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M END
3D MOL for NP0019226 (Salinipeptin D)
RDKit 3D
299302 0 0 0 0 0 0 0 0999 V2000
3.5795 -2.9897 -2.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5826 5.1756 4.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8948 4.9786 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9942 4.0733 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1612 5.5354 -5.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5193 3.9712 -5.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2694 1.1189 6.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6886 -3.7138 2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6238 -5.0009 4.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6447 -5.6257 3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2940 -4.5440 3.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7992 -2.9096 5.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.1747 -4.1974 4.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0021 -4.9105 5.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8704 -5.2206 3.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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147298 1 0
147299 1 0
M END
3D SDF for NP0019226 (Salinipeptin D)
Mrv1652307042107443D
299302 0 0 0 0 999 V2000
3.5795 -2.9897 -2.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 -2.6509 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2778 -2.8491 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0342 -3.3671 -0.7595 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 -2.6785 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8592 -1.4383 -0.8776 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4596 -3.3034 -1.4005 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1366 -4.2716 -2.5874 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4747 -3.4632 -3.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3136 -2.3234 -1.9896 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7341 -2.3148 -2.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3904 -3.2612 -1.6297 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3799 -1.1932 -2.7499 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8148 -1.1907 -2.8821 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3273 -0.0649 -3.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5371 0.8726 -3.8659 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8312 0.3010 -3.7857 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5537 -0.6787 -3.0046 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0160 -0.8192 -3.0961 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8818 0.3222 -2.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4402 -1.1721 1.8447 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9419 -1.9524 3.9697 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6363 -3.4086 4.0100 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7775 -4.3168 4.3557 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2529 -5.7104 4.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0551 -6.8482 4.5514 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6881 -1.3089 3.4744 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1891 0.6490 4.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8133 0.6381 3.2919 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9075 0.0812 1.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6937 2.0836 3.1454 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8155 2.8354 2.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9207 2.2537 2.6209 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8096 4.3228 2.5563 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6529 5.0538 3.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 4.6811 1.8985 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0671 4.5631 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9631 4.1580 -0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2240 4.8683 -0.3634 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9585 4.6288 -1.7758 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8293 4.9949 -2.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8795 5.6146 -1.9358 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5924 4.7356 -3.9512 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3160 6.1000 -4.6167 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6903 6.6864 -4.7802 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6266 5.4630 -4.7631 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7788 4.3194 -4.6834 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9710 3.0194 -5.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9664 2.1934 -5.1654 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1700 2.4460 -5.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3760 3.0629 -5.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
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71207 1 0 0 0 0
71208 1 0 0 0 0
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78213 1 0 0 0 0
81214 1 6 0 0 0
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83218 1 0 0 0 0
86219 1 1 0 0 0
87220 1 0 0 0 0
87221 1 0 0 0 0
88222 1 0 0 0 0
88223 1 0 0 0 0
89224 1 0 0 0 0
89225 1 0 0 0 0
94226 1 0 0 0 0
95227 1 0 0 0 0
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95229 1 0 0 0 0
96230 1 0 0 0 0
99231 1 1 0 0 0
100232 1 0 0 0 0
100233 1 0 0 0 0
100234 1 0 0 0 0
102235 1 0 0 0 0
102236 1 0 0 0 0
102237 1 0 0 0 0
103238 1 0 0 0 0
103239 1 0 0 0 0
103240 1 0 0 0 0
104241 1 6 0 0 0
105242 1 0 0 0 0
105243 1 0 0 0 0
105244 1 0 0 0 0
106245 1 0 0 0 0
107246 1 6 0 0 0
108247 1 0 0 0 0
108248 1 0 0 0 0
108249 1 0 0 0 0
109250 1 0 0 0 0
109251 1 0 0 0 0
109252 1 0 0 0 0
110253 1 1 0 0 0
111254 1 0 0 0 0
111255 1 0 0 0 0
111256 1 0 0 0 0
112257 1 0 0 0 0
112258 1 0 0 0 0
113259 1 0 0 0 0
113260 1 0 0 0 0
113261 1 0 0 0 0
116262 1 0 0 0 0
117263 1 6 0 0 0
120264 1 0 0 0 0
121265 1 1 0 0 0
122266 1 0 0 0 0
122267 1 0 0 0 0
124268 1 0 0 0 0
125269 1 0 0 0 0
126270 1 0 0 0 0
129271 1 1 0 0 0
130272 1 1 0 0 0
131273 1 0 0 0 0
131274 1 0 0 0 0
131275 1 0 0 0 0
132276 1 0 0 0 0
132277 1 0 0 0 0
132278 1 0 0 0 0
133279 1 0 0 0 0
136280 1 1 0 0 0
137281 1 0 0 0 0
137282 1 0 0 0 0
138283 1 6 0 0 0
139284 1 0 0 0 0
139285 1 0 0 0 0
139286 1 0 0 0 0
140287 1 0 0 0 0
140288 1 0 0 0 0
140289 1 0 0 0 0
141290 1 0 0 0 0
144291 1 6 0 0 0
145292 1 0 0 0 0
145293 1 0 0 0 0
145294 1 0 0 0 0
146295 1 0 0 0 0
146296 1 0 0 0 0
147297 1 0 0 0 0
147298 1 0 0 0 0
147299 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019226
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)C([H])([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@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(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@]2([H])N(C(=O)C(\N([H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])[C@]([H])(O[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])C1=C([H])C([H])=C([H])C([H])=C1[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])C([H])([H])C(=O)N([H])[H])C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])\C([H])=C([H])/SC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[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]
> <INCHI_IDENTIFIER>
InChI=1S/C97H152N24O25S/c1-21-51(12)75(94(143)113-67-47-147-42-39-100-91(140)73(49(8)9)114-85(134)64(43-48(6)7)111-88(67)137)116-83(132)59(23-3)106-87(136)66(46-122)105-72(126)45-101-82(131)62(35-37-70(98)124)110-93(142)76(52(13)22-2)117-92(141)74(50(10)11)115-86(135)65(44-58-31-27-26-28-32-58)112-84(133)63(36-38-71(99)125)109-80(129)54(15)102-78(127)53(14)104-95(144)77(57(18)123)118-90(139)69-34-30-41-121(69)96(145)60(24-4)107-79(128)55(16)103-89(138)68-33-29-40-120(68)97(146)61(25-5)108-81(130)56(17)119(19)20/h23-28,31-32,39,42,48-57,62-69,73-77,122-123H,21-22,29-30,33-38,40-41,43-47H2,1-20H3,(H2,98,124)(H2,99,125)(H,100,140)(H,101,131)(H,102,127)(H,103,138)(H,104,144)(H,105,126)(H,106,136)(H,107,128)(H,108,130)(H,109,129)(H,110,142)(H,111,137)(H,112,133)(H,113,143)(H,114,134)(H,115,135)(H,116,132)(H,117,141)(H,118,139)/b42-39-,59-23-,60-24-,61-25-/t51-,52-,53-,54-,55-,56+,57-,62-,63-,64+,65+,66+,67+,68-,69-,73+,74+,75-,76-,77+/m1/s1
> <INCHI_KEY>
ASORNVAVRKWGNS-JJLOCILGSA-N
> <FORMULA>
C97H152N24O25S
> <MOLECULAR_WEIGHT>
2086.49
> <EXACT_MASS>
2085.108117664
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
299
> <JCHEM_AVERAGE_POLARIZABILITY>
220.32476324458833
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-4-carbamoyl-2-[(2R)-2-[(2R)-2-[(2S,3R)-2-{[(2R)-1-[(2Z)-2-[(2R)-2-{[(2R)-1-[(2Z)-2-[(2S)-2-(dimethylamino)propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]propanamido]propanamido]butanamido]-3-phenylpropanamido]-3-methylbutanamido]-3-methylpentanamido]-N-({[(1S)-2-hydroxy-1-{[(1Z)-1-{[(1R,2R)-2-methyl-1-{[(2Z,6S,9S,12R)-9-(2-methylpropyl)-5,8,11-trioxo-6-(propan-2-yl)-1-thia-4,7,10-triazacyclotridec-2-en-12-yl]carbamoyl}butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}ethyl]carbamoyl}methyl)pentanediamide
> <JCHEM_LOGP>
-6.770612136333341
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.38290672479186
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.803670130911156
> <JCHEM_PKA_STRONGEST_BASIC>
7.563861596524125
> <JCHEM_POLAR_SURFACE_AREA>
723.4
> <JCHEM_REFRACTIVITY>
538.6306
> <JCHEM_ROTATABLE_BOND_COUNT>
53
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-4-carbamoyl-2-[(2R)-2-[(2R)-2-[(2S,3R)-2-{[(2R)-1-[(2Z)-2-[(2R)-2-{[(2R)-1-[(2Z)-2-[(2S)-2-(dimethylamino)propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]propanamido]propanamido]butanamido]-3-phenylpropanamido]-3-methylbutanamido]-3-methylpentanamido]-N-({[(1S)-2-hydroxy-1-{[(1Z)-1-{[(1R,2R)-1-{[(2Z,6S,9S,12R)-6-isopropyl-9-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-en-12-yl]carbamoyl}-2-methylbutyl]carbamoyl}prop-1-en-1-yl]carbamoyl}ethyl]carbamoyl}methyl)pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019226 (Salinipeptin D)
RDKit 3D
299302 0 0 0 0 0 0 0 0999 V2000
3.5795 -2.9897 -2.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 -2.6509 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2778 -2.8491 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0342 -3.3671 -0.7595 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 -2.6785 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8592 -1.4383 -0.8776 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4596 -3.3034 -1.4005 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1366 -4.2716 -2.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4747 -3.4632 -3.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3136 -2.3234 -1.9896 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7341 -2.3148 -2.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3904 -3.2612 -1.6297 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3799 -1.1932 -2.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8148 -1.1907 -2.8821 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3273 -0.0649 -3.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5371 0.8726 -3.8659 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8312 0.3010 -3.7857 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5537 -0.6787 -3.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0714 0.4060 1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9419 -1.9524 3.9697 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.3971 0.0350 3.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1891 0.6490 4.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8133 0.6381 3.2919 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9075 0.0812 1.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6937 2.0836 3.1454 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8155 2.8354 2.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9207 2.2537 2.6209 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8096 4.3228 2.5563 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6529 5.0538 3.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 4.6811 1.8985 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0671 4.5631 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9631 4.1580 -0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2240 4.8683 -0.3634 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9585 4.6288 -1.7758 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8293 4.9949 -2.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8795 5.6146 -1.9358 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5924 4.7356 -3.9512 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3160 6.1000 -4.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6903 6.6864 -4.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6266 5.4630 -4.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7788 4.3194 -4.6834 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9710 3.0194 -5.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9664 2.1934 -5.1654 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1700 2.4460 -5.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3760 3.0629 -5.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5748 2.4082 -6.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1872 1.2610 -6.5117 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8810 -0.0641 -6.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5411 -0.2914 -4.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9897 -1.1182 -7.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4531 -1.1002 -7.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8396 -6.8021 -8.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0162 -4.9336 -10.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 -5.3803 -11.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0399 -3.8626 -10.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7481 -2.1166 -11.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0767 -3.7150 -9.0980 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2097 -4.8284 -8.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4006 -5.7788 -9.8589 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8585 -5.1412 -8.0377 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.8662 6.1892 -0.1276 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9915 7.3485 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1423 6.3738 1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4829 3.0958 0.0441 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.6964 3.9274 -1.3016 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.8814 -2.5457 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1188 -2.0907 0.8371 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3993 -2.6444 2.1772 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2838 -2.2722 3.2415 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7733 -1.8611 4.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7220 -2.2603 5.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5563 -0.9035 5.2641 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2371 -0.4096 6.5924 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5518 -0.1049 7.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7531 0.7774 8.6852 S 0 0 0 0 0 0 0 0 0 0 0 0
6.7554 -0.0451 9.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4503 -0.0535 11.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3979 0.4914 11.9055 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0711 0.2030 12.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5649 0.5453 13.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 -0.4749 11.4309 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1657 -1.9825 11.6654 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4772 -2.5336 11.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0852 -2.7574 10.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 -0.1281 10.0529 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3611 0.7906 9.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7408 2.0285 9.2921 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3849 0.7184 8.0864 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2690 -0.2301 8.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 -0.0435 9.1498 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8056 -1.1666 9.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3937 0.1675 10.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0054 0.8742 6.7628 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3436 0.7658 6.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 1.7516 5.8353 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2031 -3.5308 3.4672 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3788 -4.7258 3.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2361 -3.2003 4.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0901 -4.4621 4.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0561 -3.9620 -2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8861 -2.2059 -3.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4228 -3.0840 -3.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0781 -2.2436 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9850 -4.4239 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5270 -5.0490 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0019226 (Salinipeptin D)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 3.579 -2.990 -2.840 0.00 0.00 C+0 HETATM 2 C UNK 0 4.088 -2.651 -1.495 0.00 0.00 C+0 HETATM 3 C UNK 0 3.278 -2.849 -0.396 0.00 0.00 C+0 HETATM 4 N UNK 0 2.034 -3.367 -0.760 0.00 0.00 N+0 HETATM 5 C UNK 0 0.830 -2.679 -1.001 0.00 0.00 C+0 HETATM 6 O UNK 0 0.859 -1.438 -0.878 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.460 -3.303 -1.401 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.137 -4.272 -2.587 0.00 0.00 C+0 HETATM 9 O UNK 0 0.475 -3.463 -3.550 0.00 0.00 O+0 HETATM 10 N UNK 0 -1.314 -2.323 -1.990 0.00 0.00 N+0 HETATM 11 C UNK 0 -2.734 -2.315 -2.095 0.00 0.00 C+0 HETATM 12 O UNK 0 -3.390 -3.261 -1.630 0.00 0.00 O+0 HETATM 13 C UNK 0 -3.380 -1.193 -2.750 0.00 0.00 C+0 HETATM 14 N UNK 0 -4.815 -1.191 -2.882 0.00 0.00 N+0 HETATM 15 C UNK 0 -5.327 -0.065 -3.479 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.537 0.873 -3.866 0.00 0.00 O+0 HETATM 17 C UNK 0 -6.831 0.301 -3.786 0.00 0.00 C+0 HETATM 18 C UNK 0 -7.554 -0.679 -3.005 0.00 0.00 C+0 HETATM 19 C UNK 0 -9.016 -0.819 -3.096 0.00 0.00 C+0 HETATM 20 C UNK 0 -9.882 0.322 -2.819 0.00 0.00 C+0 HETATM 21 N UNK 0 -11.183 0.170 -2.225 0.00 0.00 N+0 HETATM 22 O UNK 0 -9.517 1.464 -3.096 0.00 0.00 O+0 HETATM 23 N UNK 0 -6.801 1.688 -3.255 0.00 0.00 N+0 HETATM 24 C UNK 0 -6.771 2.882 -2.800 0.00 0.00 C+0 HETATM 25 O UNK 0 -5.553 3.577 -3.227 0.00 0.00 O+0 HETATM 26 C UNK 0 -7.465 3.842 -1.993 0.00 0.00 C+0 HETATM 27 N UNK 0 -6.365 4.125 -0.935 0.00 0.00 N+0 HETATM 28 C UNK 0 -5.871 2.924 -0.432 0.00 0.00 C+0 HETATM 29 O UNK 0 -6.409 1.792 -0.884 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.816 2.585 0.556 0.00 0.00 C+0 HETATM 31 N UNK 0 -4.784 1.117 0.634 0.00 0.00 N+0 HETATM 32 C UNK 0 -5.071 0.406 1.787 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.357 0.985 2.854 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.044 -1.110 1.784 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.269 -1.779 1.379 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.503 -1.504 2.118 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.355 -0.489 1.665 0.00 0.00 C+0 HETATM 38 C UNK 0 -9.531 -0.190 2.300 0.00 0.00 C+0 HETATM 39 C UNK 0 -9.909 -0.908 3.437 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.069 -1.920 3.898 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.890 -2.195 3.231 0.00 0.00 C+0 HETATM 42 N UNK 0 -4.359 -1.576 2.983 0.00 0.00 N+0 HETATM 43 C UNK 0 -2.988 -1.590 2.986 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.440 -1.172 1.845 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.942 -1.952 3.970 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.636 -3.409 4.010 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.777 -4.317 4.356 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.253 -5.710 4.315 0.00 0.00 C+0 HETATM 49 N UNK 0 -3.055 -6.848 4.551 0.00 0.00 N+0 HETATM 50 O UNK 0 -1.044 -5.916 4.064 0.00 0.00 O+0 HETATM 51 N UNK 0 -0.688 -1.309 3.474 0.00 0.00 N+0 HETATM 52 C UNK 0 -0.397 0.035 3.827 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.189 0.649 4.558 0.00 0.00 O+0 HETATM 54 C UNK 0 0.813 0.638 3.292 0.00 0.00 C+0 HETATM 55 C UNK 0 0.908 0.081 1.831 0.00 0.00 C+0 HETATM 56 N UNK 0 0.694 2.084 3.145 0.00 0.00 N+0 HETATM 57 C UNK 0 1.815 2.835 2.786 0.00 0.00 C+0 HETATM 58 O UNK 0 2.921 2.254 2.621 0.00 0.00 O+0 HETATM 59 C UNK 0 1.810 4.323 2.556 0.00 0.00 C+0 HETATM 60 C UNK 0 1.653 5.054 3.804 0.00 0.00 C+0 HETATM 61 N UNK 0 3.076 4.681 1.899 0.00 0.00 N+0 HETATM 62 C UNK 0 3.067 4.563 0.487 0.00 0.00 C+0 HETATM 63 O UNK 0 1.963 4.158 -0.017 0.00 0.00 O+0 HETATM 64 C UNK 0 4.224 4.868 -0.363 0.00 0.00 C+0 HETATM 65 N UNK 0 3.958 4.629 -1.776 0.00 0.00 N+0 HETATM 66 C UNK 0 2.829 4.995 -2.508 0.00 0.00 C+0 HETATM 67 O UNK 0 1.880 5.615 -1.936 0.00 0.00 O+0 HETATM 68 C UNK 0 2.592 4.736 -3.951 0.00 0.00 C+0 HETATM 69 C UNK 0 2.316 6.100 -4.617 0.00 0.00 C+0 HETATM 70 C UNK 0 3.690 6.686 -4.780 0.00 0.00 C+0 HETATM 71 C UNK 0 4.627 5.463 -4.763 0.00 0.00 C+0 HETATM 72 N UNK 0 3.779 4.319 -4.683 0.00 0.00 N+0 HETATM 73 C UNK 0 3.971 3.019 -5.181 0.00 0.00 C+0 HETATM 74 O UNK 0 2.966 2.193 -5.165 0.00 0.00 O+0 HETATM 75 C UNK 0 5.170 2.446 -5.744 0.00 0.00 C+0 HETATM 76 C UNK 0 6.376 3.063 -5.700 0.00 0.00 C+0 HETATM 77 C UNK 0 7.575 2.408 -6.308 0.00 0.00 C+0 HETATM 78 N UNK 0 5.187 1.261 -6.512 0.00 0.00 N+0 HETATM 79 C UNK 0 4.881 -0.064 -6.106 0.00 0.00 C+0 HETATM 80 O UNK 0 4.541 -0.291 -4.937 0.00 0.00 O+0 HETATM 81 C UNK 0 4.990 -1.118 -7.111 0.00 0.00 C+0 HETATM 82 C UNK 0 6.453 -1.100 -7.677 0.00 0.00 C+0 HETATM 83 N UNK 0 4.738 -2.475 -6.795 0.00 0.00 N+0 HETATM 84 C UNK 0 4.182 -3.363 -7.806 0.00 0.00 C+0 HETATM 85 O UNK 0 3.940 -2.714 -8.896 0.00 0.00 O+0 HETATM 86 C UNK 0 3.943 -4.725 -7.681 0.00 0.00 C+0 HETATM 87 C UNK 0 3.106 -5.381 -6.685 0.00 0.00 C+0 HETATM 88 C UNK 0 3.164 -6.880 -7.107 0.00 0.00 C+0 HETATM 89 C UNK 0 3.840 -6.802 -8.512 0.00 0.00 C+0 HETATM 90 N UNK 0 3.447 -5.457 -8.900 0.00 0.00 N+0 HETATM 91 C UNK 0 3.016 -4.934 -10.101 0.00 0.00 C+0 HETATM 92 O UNK 0 3.458 -5.380 -11.208 0.00 0.00 O+0 HETATM 93 C UNK 0 2.040 -3.863 -10.222 0.00 0.00 C+0 HETATM 94 C UNK 0 1.765 -3.182 -11.269 0.00 0.00 C+0 HETATM 95 C UNK 0 0.748 -2.117 -11.270 0.00 0.00 C+0 HETATM 96 N UNK 0 1.077 -3.715 -9.098 0.00 0.00 N+0 HETATM 97 C UNK 0 0.210 -4.828 -8.965 0.00 0.00 C+0 HETATM 98 O UNK 0 0.401 -5.779 -9.859 0.00 0.00 O+0 HETATM 99 C UNK 0 -0.859 -5.141 -8.038 0.00 0.00 C+0 HETATM 100 C UNK 0 -2.188 -4.724 -8.726 0.00 0.00 C+0 HETATM 101 N UNK 0 -0.726 -4.595 -6.741 0.00 0.00 N+0 HETATM 102 C UNK 0 -1.953 -3.930 -6.310 0.00 0.00 C+0 HETATM 103 C UNK 0 -0.503 -5.706 -5.801 0.00 0.00 C+0 HETATM 104 C UNK 0 4.866 6.189 -0.128 0.00 0.00 C+0 HETATM 105 C UNK 0 3.991 7.348 -0.578 0.00 0.00 C+0 HETATM 106 O UNK 0 5.142 6.374 1.215 0.00 0.00 O+0 HETATM 107 C UNK 0 -3.483 3.096 0.044 0.00 0.00 C+0 HETATM 108 C UNK 0 -2.342 2.798 0.977 0.00 0.00 C+0 HETATM 109 C UNK 0 -3.536 4.589 -0.184 0.00 0.00 C+0 HETATM 110 C UNK 0 -8.696 3.927 -1.302 0.00 0.00 C+0 HETATM 111 C UNK 0 -9.019 2.944 -0.214 0.00 0.00 C+0 HETATM 112 C UNK 0 -9.914 4.429 -2.036 0.00 0.00 C+0 HETATM 113 C UNK 0 -11.087 4.453 -1.089 0.00 0.00 C+0 HETATM 114 C UNK 0 3.881 -2.546 0.842 0.00 0.00 C+0 HETATM 115 O UNK 0 5.119 -2.091 0.837 0.00 0.00 O+0 HETATM 116 N UNK 0 3.399 -2.644 2.177 0.00 0.00 N+0 HETATM 117 C UNK 0 4.284 -2.272 3.241 0.00 0.00 C+0 HETATM 118 C UNK 0 3.773 -1.861 4.524 0.00 0.00 C+0 HETATM 119 O UNK 0 2.722 -2.260 5.061 0.00 0.00 O+0 HETATM 120 N UNK 0 4.556 -0.904 5.264 0.00 0.00 N+0 HETATM 121 C UNK 0 4.237 -0.410 6.592 0.00 0.00 C+0 HETATM 122 C UNK 0 5.552 -0.105 7.197 0.00 0.00 C+0 HETATM 123 S UNK 0 5.753 0.777 8.685 0.00 0.00 S+0 HETATM 124 C UNK 0 6.755 -0.045 9.909 0.00 0.00 C+0 HETATM 125 C UNK 0 6.450 -0.054 11.193 0.00 0.00 C+0 HETATM 126 N UNK 0 5.398 0.491 11.906 0.00 0.00 N+0 HETATM 127 C UNK 0 4.071 0.203 12.216 0.00 0.00 C+0 HETATM 128 O UNK 0 3.565 0.545 13.385 0.00 0.00 O+0 HETATM 129 C UNK 0 2.995 -0.475 11.431 0.00 0.00 C+0 HETATM 130 C UNK 0 3.166 -1.982 11.665 0.00 0.00 C+0 HETATM 131 C UNK 0 4.477 -2.534 11.243 0.00 0.00 C+0 HETATM 132 C UNK 0 2.085 -2.757 10.949 0.00 0.00 C+0 HETATM 133 N UNK 0 2.919 -0.128 10.053 0.00 0.00 N+0 HETATM 134 C UNK 0 2.361 0.791 9.188 0.00 0.00 C+0 HETATM 135 O UNK 0 2.741 2.029 9.292 0.00 0.00 O+0 HETATM 136 C UNK 0 1.385 0.718 8.086 0.00 0.00 C+0 HETATM 137 C UNK 0 0.269 -0.230 8.119 0.00 0.00 C+0 HETATM 138 C UNK 0 -0.773 -0.044 9.150 0.00 0.00 C+0 HETATM 139 C UNK 0 -1.806 -1.167 9.045 0.00 0.00 C+0 HETATM 140 C UNK 0 -0.394 0.168 10.551 0.00 0.00 C+0 HETATM 141 N UNK 0 2.005 0.874 6.763 0.00 0.00 N+0 HETATM 142 C UNK 0 3.344 0.766 6.398 0.00 0.00 C+0 HETATM 143 O UNK 0 3.897 1.752 5.835 0.00 0.00 O+0 HETATM 144 C UNK 0 5.203 -3.531 3.467 0.00 0.00 C+0 HETATM 145 C UNK 0 4.379 -4.726 3.839 0.00 0.00 C+0 HETATM 146 C UNK 0 6.236 -3.200 4.491 0.00 0.00 C+0 HETATM 147 C UNK 0 7.090 -4.462 4.669 0.00 0.00 C+0 HETATM 148 H UNK 0 3.056 -3.962 -2.808 0.00 0.00 H+0 HETATM 149 H UNK 0 2.886 -2.206 -3.220 0.00 0.00 H+0 HETATM 150 H UNK 0 4.423 -3.084 -3.549 0.00 0.00 H+0 HETATM 151 H UNK 0 5.078 -2.244 -1.381 0.00 0.00 H+0 HETATM 152 H UNK 0 1.985 -4.424 -0.867 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.930 -3.934 -0.665 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.095 -4.634 -3.000 0.00 0.00 H+0 HETATM 155 H UNK 0 0.527 -5.049 -2.185 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.108 -2.735 -3.789 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.842 -1.454 -2.424 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.005 -0.202 -2.394 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.006 -1.206 -3.836 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.359 -1.986 -2.541 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.894 0.197 -4.850 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.127 -1.745 -3.268 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.250 -0.642 -1.884 0.00 0.00 H+0 HETATM 164 H UNK 0 -9.228 -1.218 -4.144 0.00 0.00 H+0 HETATM 165 H UNK 0 -9.396 -1.669 -2.449 0.00 0.00 H+0 HETATM 166 H UNK 0 -11.866 -0.448 -2.710 0.00 0.00 H+0 HETATM 167 H UNK 0 -11.498 0.623 -1.361 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.895 1.934 -4.242 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.410 4.824 -2.649 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.160 5.047 -0.742 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.011 2.977 1.559 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.525 0.622 -0.245 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.267 -1.299 0.953 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.522 -1.654 0.290 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.132 -2.911 1.441 0.00 0.00 H+0 HETATM 176 H UNK 0 -8.092 0.089 0.782 0.00 0.00 H+0 HETATM 177 H UNK 0 -10.197 0.590 1.960 0.00 0.00 H+0 HETATM 178 H UNK 0 -10.815 -0.737 3.987 0.00 0.00 H+0 HETATM 179 H UNK 0 -9.332 -2.495 4.776 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.266 -2.979 3.611 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.943 -1.882 3.781 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.166 -1.508 4.926 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.215 -3.685 2.997 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.762 -3.641 4.695 0.00 0.00 H+0 HETATM 185 H UNK 0 -3.532 -4.181 3.527 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.182 -4.111 5.350 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.896 -6.759 5.149 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.830 -7.770 4.144 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.069 -1.868 2.886 0.00 0.00 H+0 HETATM 190 H UNK 0 1.716 0.298 3.760 0.00 0.00 H+0 HETATM 191 H UNK 0 1.505 0.820 1.274 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.081 0.063 1.357 0.00 0.00 H+0 HETATM 193 H UNK 0 1.353 -0.903 1.801 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.215 2.535 3.310 0.00 0.00 H+0 HETATM 195 H UNK 0 0.955 4.501 1.853 0.00 0.00 H+0 HETATM 196 H UNK 0 2.149 6.060 3.833 0.00 0.00 H+0 HETATM 197 H UNK 0 0.583 5.176 4.151 0.00 0.00 H+0 HETATM 198 H UNK 0 2.147 4.501 4.659 0.00 0.00 H+0 HETATM 199 H UNK 0 3.895 4.979 2.434 0.00 0.00 H+0 HETATM 200 H UNK 0 4.994 4.073 -0.083 0.00 0.00 H+0 HETATM 201 H UNK 0 4.710 4.096 -2.327 0.00 0.00 H+0 HETATM 202 H UNK 0 1.728 4.082 -4.118 0.00 0.00 H+0 HETATM 203 H UNK 0 1.661 6.711 -4.008 0.00 0.00 H+0 HETATM 204 H UNK 0 1.878 5.925 -5.608 0.00 0.00 H+0 HETATM 205 H UNK 0 3.791 7.223 -5.750 0.00 0.00 H+0 HETATM 206 H UNK 0 3.928 7.418 -4.005 0.00 0.00 H+0 HETATM 207 H UNK 0 5.340 5.567 -3.977 0.00 0.00 H+0 HETATM 208 H UNK 0 5.161 5.535 -5.758 0.00 0.00 H+0 HETATM 209 H UNK 0 6.519 3.971 -5.223 0.00 0.00 H+0 HETATM 210 H UNK 0 7.735 1.450 -5.800 0.00 0.00 H+0 HETATM 211 H UNK 0 7.457 2.253 -7.402 0.00 0.00 H+0 HETATM 212 H UNK 0 8.480 3.031 -6.187 0.00 0.00 H+0 HETATM 213 H UNK 0 5.471 1.395 -7.558 0.00 0.00 H+0 HETATM 214 H UNK 0 4.350 -0.842 -8.011 0.00 0.00 H+0 HETATM 215 H UNK 0 7.027 -1.949 -7.273 0.00 0.00 H+0 HETATM 216 H UNK 0 6.377 -1.156 -8.773 0.00 0.00 H+0 HETATM 217 H UNK 0 6.973 -0.185 -7.346 0.00 0.00 H+0 HETATM 218 H UNK 0 4.943 -2.881 -5.870 0.00 0.00 H+0 HETATM 219 H UNK 0 5.030 -5.229 -7.601 0.00 0.00 H+0 HETATM 220 H UNK 0 2.063 -5.062 -6.814 0.00 0.00 H+0 HETATM 221 H UNK 0 3.447 -5.262 -5.648 0.00 0.00 H+0 HETATM 222 H UNK 0 2.145 -7.255 -7.268 0.00 0.00 H+0 HETATM 223 H UNK 0 3.770 -7.455 -6.414 0.00 0.00 H+0 HETATM 224 H UNK 0 3.411 -7.577 -9.136 0.00 0.00 H+0 HETATM 225 H UNK 0 4.918 -6.918 -8.341 0.00 0.00 H+0 HETATM 226 H UNK 0 2.301 -3.391 -12.206 0.00 0.00 H+0 HETATM 227 H UNK 0 -0.274 -2.541 -11.156 0.00 0.00 H+0 HETATM 228 H UNK 0 0.890 -1.445 -10.376 0.00 0.00 H+0 HETATM 229 H UNK 0 0.827 -1.462 -12.166 0.00 0.00 H+0 HETATM 230 H UNK 0 1.089 -2.887 -8.528 0.00 0.00 H+0 HETATM 231 H UNK 0 -1.007 -6.274 -7.947 0.00 0.00 H+0 HETATM 232 H UNK 0 -2.173 -5.258 -9.711 0.00 0.00 H+0 HETATM 233 H UNK 0 -2.208 -3.646 -8.897 0.00 0.00 H+0 HETATM 234 H UNK 0 -3.014 -5.116 -8.136 0.00 0.00 H+0 HETATM 235 H UNK 0 -2.756 -4.707 -6.213 0.00 0.00 H+0 HETATM 236 H UNK 0 -1.789 -3.478 -5.299 0.00 0.00 H+0 HETATM 237 H UNK 0 -2.268 -3.126 -6.963 0.00 0.00 H+0 HETATM 238 H UNK 0 -1.420 -5.903 -5.223 0.00 0.00 H+0 HETATM 239 H UNK 0 0.401 -5.547 -5.211 0.00 0.00 H+0 HETATM 240 H UNK 0 -0.371 -6.632 -6.444 0.00 0.00 H+0 HETATM 241 H UNK 0 5.795 6.275 -0.730 0.00 0.00 H+0 HETATM 242 H UNK 0 4.488 8.270 -0.186 0.00 0.00 H+0 HETATM 243 H UNK 0 3.033 7.268 -0.069 0.00 0.00 H+0 HETATM 244 H UNK 0 3.988 7.350 -1.666 0.00 0.00 H+0 HETATM 245 H UNK 0 4.731 7.187 1.566 0.00 0.00 H+0 HETATM 246 H UNK 0 -3.257 2.609 -0.956 0.00 0.00 H+0 HETATM 247 H UNK 0 -2.724 2.696 2.001 0.00 0.00 H+0 HETATM 248 H UNK 0 -1.839 1.836 0.739 0.00 0.00 H+0 HETATM 249 H UNK 0 -1.611 3.648 0.883 0.00 0.00 H+0 HETATM 250 H UNK 0 -4.137 5.122 0.588 0.00 0.00 H+0 HETATM 251 H UNK 0 -3.849 4.856 -1.228 0.00 0.00 H+0 HETATM 252 H UNK 0 -2.493 5.027 -0.115 0.00 0.00 H+0 HETATM 253 H UNK 0 -8.522 4.906 -0.587 0.00 0.00 H+0 HETATM 254 H UNK 0 -9.140 1.911 -0.492 0.00 0.00 H+0 HETATM 255 H UNK 0 -9.948 3.266 0.296 0.00 0.00 H+0 HETATM 256 H UNK 0 -8.241 3.073 0.615 0.00 0.00 H+0 HETATM 257 H UNK 0 -9.723 5.528 -2.273 0.00 0.00 H+0 HETATM 258 H UNK 0 -10.207 3.901 -2.929 0.00 0.00 H+0 HETATM 259 H UNK 0 -10.877 4.985 -0.142 0.00 0.00 H+0 HETATM 260 H UNK 0 -11.966 5.001 -1.571 0.00 0.00 H+0 HETATM 261 H UNK 0 -11.453 3.433 -0.933 0.00 0.00 H+0 HETATM 262 H UNK 0 2.452 -2.980 2.365 0.00 0.00 H+0 HETATM 263 H UNK 0 5.028 -1.540 2.849 0.00 0.00 H+0 HETATM 264 H UNK 0 5.445 -0.505 4.825 0.00 0.00 H+0 HETATM 265 H UNK 0 3.664 -1.254 7.039 0.00 0.00 H+0 HETATM 266 H UNK 0 6.149 0.427 6.389 0.00 0.00 H+0 HETATM 267 H UNK 0 6.103 -1.094 7.269 0.00 0.00 H+0 HETATM 268 H UNK 0 7.644 -0.544 9.479 0.00 0.00 H+0 HETATM 269 H UNK 0 7.286 -0.619 11.719 0.00 0.00 H+0 HETATM 270 H UNK 0 5.665 1.424 12.426 0.00 0.00 H+0 HETATM 271 H UNK 0 1.997 -0.285 11.893 0.00 0.00 H+0 HETATM 272 H UNK 0 3.037 -2.215 12.749 0.00 0.00 H+0 HETATM 273 H UNK 0 4.848 -2.235 10.271 0.00 0.00 H+0 HETATM 274 H UNK 0 4.325 -3.659 11.146 0.00 0.00 H+0 HETATM 275 H UNK 0 5.240 -2.489 12.076 0.00 0.00 H+0 HETATM 276 H UNK 0 2.408 -3.815 10.801 0.00 0.00 H+0 HETATM 277 H UNK 0 1.188 -2.718 11.562 0.00 0.00 H+0 HETATM 278 H UNK 0 1.903 -2.340 9.940 0.00 0.00 H+0 HETATM 279 H UNK 0 3.591 -0.863 9.569 0.00 0.00 H+0 HETATM 280 H UNK 0 0.810 1.754 8.229 0.00 0.00 H+0 HETATM 281 H UNK 0 -0.260 -0.152 7.115 0.00 0.00 H+0 HETATM 282 H UNK 0 0.680 -1.266 8.239 0.00 0.00 H+0 HETATM 283 H UNK 0 -1.397 0.909 8.888 0.00 0.00 H+0 HETATM 284 H UNK 0 -2.531 -1.089 9.884 0.00 0.00 H+0 HETATM 285 H UNK 0 -2.364 -1.086 8.104 0.00 0.00 H+0 HETATM 286 H UNK 0 -1.293 -2.140 9.165 0.00 0.00 H+0 HETATM 287 H UNK 0 0.409 0.893 10.724 0.00 0.00 H+0 HETATM 288 H UNK 0 -1.271 0.554 11.181 0.00 0.00 H+0 HETATM 289 H UNK 0 -0.128 -0.776 11.078 0.00 0.00 H+0 HETATM 290 H UNK 0 1.269 1.119 6.032 0.00 0.00 H+0 HETATM 291 H UNK 0 5.689 -3.714 2.497 0.00 0.00 H+0 HETATM 292 H UNK 0 4.624 -5.001 4.901 0.00 0.00 H+0 HETATM 293 H UNK 0 4.645 -5.626 3.229 0.00 0.00 H+0 HETATM 294 H UNK 0 3.294 -4.544 3.672 0.00 0.00 H+0 HETATM 295 H UNK 0 5.799 -2.910 5.471 0.00 0.00 H+0 HETATM 296 H UNK 0 6.915 -2.386 4.095 0.00 0.00 H+0 HETATM 297 H UNK 0 8.175 -4.197 4.564 0.00 0.00 H+0 HETATM 298 H UNK 0 7.002 -4.910 5.672 0.00 0.00 H+0 HETATM 299 H UNK 0 6.870 -5.221 3.910 0.00 0.00 H+0 CONECT 1 2 148 149 150 CONECT 2 1 3 151 CONECT 3 2 4 114 CONECT 4 3 5 152 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 10 153 CONECT 8 7 9 154 155 CONECT 9 8 156 CONECT 10 7 11 157 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 158 159 CONECT 14 13 15 160 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 23 161 CONECT 18 17 19 162 163 CONECT 19 18 20 164 165 CONECT 20 19 21 22 CONECT 21 20 166 167 CONECT 22 20 CONECT 23 17 24 168 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 110 169 CONECT 27 26 28 170 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 107 171 CONECT 31 30 32 172 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 42 173 CONECT 35 34 36 174 175 CONECT 36 35 37 41 CONECT 37 36 38 176 CONECT 38 37 39 177 CONECT 39 38 40 178 CONECT 40 39 41 179 CONECT 41 40 36 180 CONECT 42 34 43 181 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 51 182 CONECT 46 45 47 183 184 CONECT 47 46 48 185 186 CONECT 48 47 49 50 CONECT 49 48 187 188 CONECT 50 48 CONECT 51 45 52 189 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 56 190 CONECT 55 54 191 192 193 CONECT 56 54 57 194 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 61 195 CONECT 60 59 196 197 198 CONECT 61 59 62 199 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 104 200 CONECT 65 64 66 201 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 72 202 CONECT 69 68 70 203 204 CONECT 70 69 71 205 206 CONECT 71 70 72 207 208 CONECT 72 71 73 68 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 78 CONECT 76 75 77 209 CONECT 77 76 210 211 212 CONECT 78 75 79 213 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 83 214 CONECT 82 81 215 216 217 CONECT 83 81 84 218 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 90 219 CONECT 87 86 88 220 221 CONECT 88 87 89 222 223 CONECT 89 88 90 224 225 CONECT 90 89 91 86 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 96 CONECT 94 93 95 226 CONECT 95 94 227 228 229 CONECT 96 93 97 230 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 100 101 231 CONECT 100 99 232 233 234 CONECT 101 99 102 103 CONECT 102 101 235 236 237 CONECT 103 101 238 239 240 CONECT 104 64 105 106 241 CONECT 105 104 242 243 244 CONECT 106 104 245 CONECT 107 30 108 109 246 CONECT 108 107 247 248 249 CONECT 109 107 250 251 252 CONECT 110 26 111 112 253 CONECT 111 110 254 255 256 CONECT 112 110 113 257 258 CONECT 113 112 259 260 261 CONECT 114 3 115 116 CONECT 115 114 CONECT 116 114 117 262 CONECT 117 116 118 144 263 CONECT 118 117 119 120 CONECT 119 118 CONECT 120 118 121 264 CONECT 121 120 122 142 265 CONECT 122 121 123 266 267 CONECT 123 122 124 CONECT 124 123 125 268 CONECT 125 124 126 269 CONECT 126 125 127 270 CONECT 127 126 128 129 CONECT 128 127 CONECT 129 127 130 133 271 CONECT 130 129 131 132 272 CONECT 131 130 273 274 275 CONECT 132 130 276 277 278 CONECT 133 129 134 279 CONECT 134 133 135 136 CONECT 135 134 CONECT 136 134 137 141 280 CONECT 137 136 138 281 282 CONECT 138 137 139 140 283 CONECT 139 138 284 285 286 CONECT 140 138 287 288 289 CONECT 141 136 142 290 CONECT 142 141 143 121 CONECT 143 142 CONECT 144 117 145 146 291 CONECT 145 144 292 293 294 CONECT 146 144 147 295 296 CONECT 147 146 297 298 299 CONECT 148 1 CONECT 149 1 CONECT 150 1 CONECT 151 2 CONECT 152 4 CONECT 153 7 CONECT 154 8 CONECT 155 8 CONECT 156 9 CONECT 157 10 CONECT 158 13 CONECT 159 13 CONECT 160 14 CONECT 161 17 CONECT 162 18 CONECT 163 18 CONECT 164 19 CONECT 165 19 CONECT 166 21 CONECT 167 21 CONECT 168 23 CONECT 169 26 CONECT 170 27 CONECT 171 30 CONECT 172 31 CONECT 173 34 CONECT 174 35 CONECT 175 35 CONECT 176 37 CONECT 177 38 CONECT 178 39 CONECT 179 40 CONECT 180 41 CONECT 181 42 CONECT 182 45 CONECT 183 46 CONECT 184 46 CONECT 185 47 CONECT 186 47 CONECT 187 49 CONECT 188 49 CONECT 189 51 CONECT 190 54 CONECT 191 55 CONECT 192 55 CONECT 193 55 CONECT 194 56 CONECT 195 59 CONECT 196 60 CONECT 197 60 CONECT 198 60 CONECT 199 61 CONECT 200 64 CONECT 201 65 CONECT 202 68 CONECT 203 69 CONECT 204 69 CONECT 205 70 CONECT 206 70 CONECT 207 71 CONECT 208 71 CONECT 209 76 CONECT 210 77 CONECT 211 77 CONECT 212 77 CONECT 213 78 CONECT 214 81 CONECT 215 82 CONECT 216 82 CONECT 217 82 CONECT 218 83 CONECT 219 86 CONECT 220 87 CONECT 221 87 CONECT 222 88 CONECT 223 88 CONECT 224 89 CONECT 225 89 CONECT 226 94 CONECT 227 95 CONECT 228 95 CONECT 229 95 CONECT 230 96 CONECT 231 99 CONECT 232 100 CONECT 233 100 CONECT 234 100 CONECT 235 102 CONECT 236 102 CONECT 237 102 CONECT 238 103 CONECT 239 103 CONECT 240 103 CONECT 241 104 CONECT 242 105 CONECT 243 105 CONECT 244 105 CONECT 245 106 CONECT 246 107 CONECT 247 108 CONECT 248 108 CONECT 249 108 CONECT 250 109 CONECT 251 109 CONECT 252 109 CONECT 253 110 CONECT 254 111 CONECT 255 111 CONECT 256 111 CONECT 257 112 CONECT 258 112 CONECT 259 113 CONECT 260 113 CONECT 261 113 CONECT 262 116 CONECT 263 117 CONECT 264 120 CONECT 265 121 CONECT 266 122 CONECT 267 122 CONECT 268 124 CONECT 269 125 CONECT 270 126 CONECT 271 129 CONECT 272 130 CONECT 273 131 CONECT 274 131 CONECT 275 131 CONECT 276 132 CONECT 277 132 CONECT 278 132 CONECT 279 133 CONECT 280 136 CONECT 281 137 CONECT 282 137 CONECT 283 138 CONECT 284 139 CONECT 285 139 CONECT 286 139 CONECT 287 140 CONECT 288 140 CONECT 289 140 CONECT 290 141 CONECT 291 144 CONECT 292 145 CONECT 293 145 CONECT 294 145 CONECT 295 146 CONECT 296 146 CONECT 297 147 CONECT 298 147 CONECT 299 147 MASTER 0 0 0 0 0 0 0 0 299 0 604 0 END SMILES for NP0019226 (Salinipeptin D)[H]OC([H])([H])[C@]([H])(N([H])C(=O)C([H])([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@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(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@]2([H])N(C(=O)C(\N([H])C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])[C@]([H])(O[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])C1=C([H])C([H])=C([H])C([H])=C1[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])C([H])([H])C(=O)N([H])[H])C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])\C([H])=C([H])/SC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[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] INCHI for NP0019226 (Salinipeptin D)InChI=1S/C97H152N24O25S/c1-21-51(12)75(94(143)113-67-47-147-42-39-100-91(140)73(49(8)9)114-85(134)64(43-48(6)7)111-88(67)137)116-83(132)59(23-3)106-87(136)66(46-122)105-72(126)45-101-82(131)62(35-37-70(98)124)110-93(142)76(52(13)22-2)117-92(141)74(50(10)11)115-86(135)65(44-58-31-27-26-28-32-58)112-84(133)63(36-38-71(99)125)109-80(129)54(15)102-78(127)53(14)104-95(144)77(57(18)123)118-90(139)69-34-30-41-121(69)96(145)60(24-4)107-79(128)55(16)103-89(138)68-33-29-40-120(68)97(146)61(25-5)108-81(130)56(17)119(19)20/h23-28,31-32,39,42,48-57,62-69,73-77,122-123H,21-22,29-30,33-38,40-41,43-47H2,1-20H3,(H2,98,124)(H2,99,125)(H,100,140)(H,101,131)(H,102,127)(H,103,138)(H,104,144)(H,105,126)(H,106,136)(H,107,128)(H,108,130)(H,109,129)(H,110,142)(H,111,137)(H,112,133)(H,113,143)(H,114,134)(H,115,135)(H,116,132)(H,117,141)(H,118,139)/b42-39-,59-23-,60-24-,61-25-/t51-,52-,53-,54-,55-,56+,57-,62-,63-,64+,65+,66+,67+,68-,69-,73+,74+,75-,76-,77+/m1/s1 3D Structure for NP0019226 (Salinipeptin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C97H152N24O25S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2086.4900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2085.10812 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-4-carbamoyl-2-[(2R)-2-[(2R)-2-[(2S,3R)-2-{[(2R)-1-[(2Z)-2-[(2R)-2-{[(2R)-1-[(2Z)-2-[(2S)-2-(dimethylamino)propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]propanamido]propanamido]butanamido]-3-phenylpropanamido]-3-methylbutanamido]-3-methylpentanamido]-N-({[(1S)-2-hydroxy-1-{[(1Z)-1-{[(1R,2R)-2-methyl-1-{[(2Z,6S,9S,12R)-9-(2-methylpropyl)-5,8,11-trioxo-6-(propan-2-yl)-1-thia-4,7,10-triazacyclotridec-2-en-12-yl]carbamoyl}butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}ethyl]carbamoyl}methyl)pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-4-carbamoyl-2-[(2R)-2-[(2R)-2-[(2S,3R)-2-{[(2R)-1-[(2Z)-2-[(2R)-2-{[(2R)-1-[(2Z)-2-[(2S)-2-(dimethylamino)propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]propanamido]propanamido]butanamido]-3-phenylpropanamido]-3-methylbutanamido]-3-methylpentanamido]-N-({[(1S)-2-hydroxy-1-{[(1Z)-1-{[(1R,2R)-1-{[(2Z,6S,9S,12R)-6-isopropyl-9-(2-methylpropyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridec-2-en-12-yl]carbamoyl}-2-methylbutyl]carbamoyl}prop-1-en-1-yl]carbamoyl}ethyl]carbamoyl}methyl)pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H]1CCCN1C(=O)C(\NC(=O)[C@@H](C)NC(=O)[C@H]1CCCN1C(=O)C(\NC(=O)[C@H](C)N(C)C)=C\C)=C\C)[C@@H](C)O)C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N\C(=C/C)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H]1CS\C=C/NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C97H152N24O25S/c1-21-51(12)75(94(143)113-67-47-147-42-39-100-91(140)73(49(8)9)114-85(134)64(43-48(6)7)111-88(67)137)116-83(132)59(23-3)106-87(136)66(46-122)105-72(126)45-101-82(131)62(35-37-70(98)124)110-93(142)76(52(13)22-2)117-92(141)74(50(10)11)115-86(135)65(44-58-31-27-26-28-32-58)112-84(133)63(36-38-71(99)125)109-80(129)54(15)102-78(127)53(14)104-95(144)77(57(18)123)118-90(139)69-34-30-41-121(69)96(145)60(24-4)107-79(128)55(16)103-89(138)68-33-29-40-120(68)97(146)61(25-5)108-81(130)56(17)119(19)20/h23-28,31-32,39,42,48-57,62-69,73-77,122-123H,21-22,29-30,33-38,40-41,43-47H2,1-20H3,(H2,98,124)(H2,99,125)(H,100,140)(H,101,131)(H,102,127)(H,103,138)(H,104,144)(H,105,126)(H,106,136)(H,107,128)(H,108,130)(H,109,129)(H,110,142)(H,111,137)(H,112,133)(H,113,143)(H,114,134)(H,115,135)(H,116,132)(H,117,141)(H,118,139)/b42-39-,59-23-,60-24-,61-25-/t51-,52-,53-,54-,55-,56+,57-,62-,63-,64+,65+,66+,67+,68-,69-,73+,74+,75-,76-,77+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ASORNVAVRKWGNS-JJLOCILGSA-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 | NPA025863 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146682336 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
