Showing NP-Card for Salinipeptin C (NP0019225)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:47:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:30:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019225 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Salinipeptin C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Salinipeptin C is found in Streptomyces. It was first documented in 2019 (PMID: 30753052). Based on a literature review very few articles have been published on Salinipeptin C. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019225 (Salinipeptin C)
Mrv1652307042107443D
294298 0 0 0 0 999 V2000
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M END
3D MOL for NP0019225 (Salinipeptin C)
RDKit 3D
294298 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0019225 (Salinipeptin C)
Mrv1652307042107443D
294298 0 0 0 0 999 V2000
-6.7259 2.8763 -6.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3277 3.3855 -6.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 2.5923 -5.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1191 0.1544 -6.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2708 0.2733 -7.2556 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5541 -1.2176 -6.0043 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2171 4.3114 4.7268 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.5518 3.8427 2.5178 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.6231 3.8113 3.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1666 3.3050 2.8528 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5421 3.9905 5.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3298 4.5842 6.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4818 4.6412 7.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7598 1.9003 4.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4652 0.8984 5.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0636 -1.4407 3.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
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121261 1 0 0 0 0
121262 1 0 0 0 0
123263 1 0 0 0 0
124264 1 0 0 0 0
125265 1 0 0 0 0
128266 1 1 0 0 0
129267 1 1 0 0 0
130268 1 0 0 0 0
130269 1 0 0 0 0
130270 1 0 0 0 0
131271 1 0 0 0 0
131272 1 0 0 0 0
131273 1 0 0 0 0
132274 1 0 0 0 0
135275 1 1 0 0 0
136276 1 0 0 0 0
136277 1 0 0 0 0
137278 1 6 0 0 0
138279 1 0 0 0 0
138280 1 0 0 0 0
138281 1 0 0 0 0
139282 1 0 0 0 0
139283 1 0 0 0 0
139284 1 0 0 0 0
140285 1 0 0 0 0
143286 1 6 0 0 0
144287 1 0 0 0 0
144288 1 0 0 0 0
144289 1 0 0 0 0
145290 1 0 0 0 0
145291 1 0 0 0 0
146292 1 0 0 0 0
146293 1 0 0 0 0
146294 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019225
> <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(\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(=C(/[H])C([H])([H])[H])\N3C(=O)[C@@]([H])(N(C([H])([H])[H])C3([H])[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])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/C97H148N24O24S/c1-20-52(13)76(94(142)113-67-47-146-42-39-100-91(139)74(50(9)10)114-85(133)64(43-49(7)8)111-88(67)136)116-83(131)60(23-4)106-87(135)66(46-122)105-73(125)45-101-81(129)62(35-37-71(98)123)110-93(141)77(53(14)21-2)117-92(140)75(51(11)12)115-86(134)65(44-58-31-27-26-28-32-58)112-84(132)63(36-38-72(99)124)109-80(128)55(16)102-78(126)54(15)103-82(130)59(22-3)107-90(138)70-34-29-40-119(70)96(144)61(24-5)108-79(127)56(17)104-89(137)69-33-30-41-120(69)97(145)68(25-6)121-48-118(19)57(18)95(121)143/h22-28,31-32,39,42,49-57,62-67,69-70,74-77,122H,20-21,29-30,33-38,40-41,43-48H2,1-19H3,(H2,98,123)(H2,99,124)(H,100,139)(H,101,129)(H,102,126)(H,103,130)(H,104,137)(H,105,125)(H,106,135)(H,107,138)(H,108,127)(H,109,128)(H,110,141)(H,111,136)(H,112,132)(H,113,142)(H,114,133)(H,115,134)(H,116,131)(H,117,140)/b42-39-,59-22-,60-23-,61-24-,68-25-/t52-,53-,54-,55-,56-,57+,62-,63-,64+,65+,66+,67+,69-,70-,74+,75+,76-,77-/m1/s1
> <INCHI_KEY>
UKTBKRCZCSGHAB-KLHMHWFDSA-N
> <FORMULA>
C97H148N24O24S
> <MOLECULAR_WEIGHT>
2066.46
> <EXACT_MASS>
2065.081902916
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
294
> <JCHEM_AVERAGE_POLARIZABILITY>
215.9805364405134
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(2R,3R)-2-[(2S)-2-[(2S)-2-[(2R)-4-carbamoyl-2-[(2R)-2-[(2R)-2-[(2Z)-2-{[(2R)-1-[(2Z)-2-[(2R)-2-{[(2R)-1-[(2Z)-2-[(4S)-3,4-dimethyl-5-oxoimidazolidin-1-yl]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}but-2-enamido]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>
-5.635570120000004
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.443263764323008
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.825415456240329
> <JCHEM_PKA_STRONGEST_BASIC>
3.2696416048343826
> <JCHEM_POLAR_SURFACE_AREA>
694.38
> <JCHEM_REFRACTIVITY>
536.4978
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,3R)-2-[(2S)-2-[(2S)-2-[(2R)-4-carbamoyl-2-[(2R)-2-[(2R)-2-[(2Z)-2-{[(2R)-1-[(2Z)-2-[(2R)-2-{[(2R)-1-[(2Z)-2-[(4S)-3,4-dimethyl-5-oxoimidazolidin-1-yl]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}but-2-enamido]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 NP0019225 (Salinipeptin C)
RDKit 3D
294298 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0019225 (Salinipeptin C)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -6.726 2.876 -6.341 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.328 3.385 -6.224 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.330 2.592 -5.873 0.00 0.00 C+0 HETATM 4 N UNK 0 -4.669 1.255 -5.614 0.00 0.00 N+0 HETATM 5 C UNK 0 -4.119 0.154 -6.337 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.271 0.273 -7.256 0.00 0.00 O+0 HETATM 7 C UNK 0 -4.554 -1.218 -6.004 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.531 -1.262 -4.848 0.00 0.00 C+0 HETATM 9 O UNK 0 -6.088 -2.545 -4.726 0.00 0.00 O+0 HETATM 10 N UNK 0 -3.470 -2.154 -5.881 0.00 0.00 N+0 HETATM 11 C UNK 0 -2.668 -2.109 -4.721 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.881 -1.240 -3.853 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.592 -3.074 -4.494 0.00 0.00 C+0 HETATM 14 N UNK 0 -0.934 -2.825 -3.203 0.00 0.00 N+0 HETATM 15 C UNK 0 0.027 -3.749 -2.759 0.00 0.00 C+0 HETATM 16 O UNK 0 0.352 -4.781 -3.403 0.00 0.00 O+0 HETATM 17 C UNK 0 0.742 -3.575 -1.437 0.00 0.00 C+0 HETATM 18 C UNK 0 0.219 -2.413 -0.682 0.00 0.00 C+0 HETATM 19 C UNK 0 0.974 -2.265 0.627 0.00 0.00 C+0 HETATM 20 C UNK 0 0.501 -1.126 1.438 0.00 0.00 C+0 HETATM 21 N UNK 0 1.050 -0.949 2.734 0.00 0.00 N+0 HETATM 22 O UNK 0 -0.357 -0.322 1.033 0.00 0.00 O+0 HETATM 23 N UNK 0 0.605 -4.885 -0.819 0.00 0.00 N+0 HETATM 24 C UNK 0 -0.512 -5.249 -0.059 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.446 -4.476 0.175 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.619 -6.657 0.497 0.00 0.00 C+0 HETATM 27 N UNK 0 -2.024 -6.856 0.881 0.00 0.00 N+0 HETATM 28 C UNK 0 -3.061 -6.754 -0.070 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.791 -6.481 -1.254 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.456 -6.964 0.336 0.00 0.00 C+0 HETATM 31 N UNK 0 -5.357 -5.952 -0.247 0.00 0.00 N+0 HETATM 32 C UNK 0 -5.993 -5.030 0.598 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.731 -5.137 1.855 0.00 0.00 O+0 HETATM 34 C UNK 0 -6.912 -3.967 0.238 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.006 -3.709 -1.250 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.987 -2.639 -1.548 0.00 0.00 C+0 HETATM 37 C UNK 0 -9.332 -3.026 -1.581 0.00 0.00 C+0 HETATM 38 C UNK 0 -10.309 -2.094 -1.850 0.00 0.00 C+0 HETATM 39 C UNK 0 -9.995 -0.798 -2.082 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.673 -0.412 -2.050 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.662 -1.345 -1.782 0.00 0.00 C+0 HETATM 42 N UNK 0 -6.754 -2.786 1.035 0.00 0.00 N+0 HETATM 43 C UNK 0 -5.729 -1.839 0.790 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.929 -2.094 -0.176 0.00 0.00 O+0 HETATM 45 C UNK 0 -5.562 -0.617 1.577 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.364 -0.824 2.530 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.615 -1.993 3.451 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.425 -2.114 4.354 0.00 0.00 C+0 HETATM 49 N UNK 0 -3.322 -3.218 5.207 0.00 0.00 N+0 HETATM 50 O UNK 0 -2.527 -1.210 4.335 0.00 0.00 O+0 HETATM 51 N UNK 0 -5.128 0.560 0.794 0.00 0.00 N+0 HETATM 52 C UNK 0 -5.508 1.811 1.317 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.190 1.864 2.403 0.00 0.00 O+0 HETATM 54 C UNK 0 -5.179 3.134 0.719 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.781 3.323 -0.625 0.00 0.00 C+0 HETATM 56 N UNK 0 -5.663 4.165 1.660 0.00 0.00 N+0 HETATM 57 C UNK 0 -4.745 4.825 2.495 0.00 0.00 C+0 HETATM 58 O UNK 0 -3.507 4.505 2.344 0.00 0.00 O+0 HETATM 59 C UNK 0 -5.003 5.832 3.536 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.062 5.176 4.469 0.00 0.00 C+0 HETATM 61 N UNK 0 -3.795 6.045 4.279 0.00 0.00 N+0 HETATM 62 C UNK 0 -3.359 7.202 4.944 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.102 8.208 4.904 0.00 0.00 O+0 HETATM 64 C UNK 0 -2.070 7.208 5.665 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.629 8.262 6.321 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.309 8.217 7.038 0.00 0.00 C+0 HETATM 67 N UNK 0 -1.270 6.036 5.688 0.00 0.00 N+0 HETATM 68 C UNK 0 -0.565 5.541 4.531 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.692 6.213 3.504 0.00 0.00 O+0 HETATM 70 C UNK 0 0.217 4.311 4.727 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.745 3.120 4.428 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.501 2.837 2.979 0.00 0.00 C+0 HETATM 73 C UNK 0 0.552 3.843 2.518 0.00 0.00 C+0 HETATM 74 N UNK 0 1.256 4.038 3.807 0.00 0.00 N+0 HETATM 75 C UNK 0 2.623 3.811 3.955 0.00 0.00 C+0 HETATM 76 O UNK 0 3.167 3.305 2.853 0.00 0.00 O+0 HETATM 77 C UNK 0 3.542 3.990 5.020 0.00 0.00 C+0 HETATM 78 C UNK 0 3.330 4.584 6.148 0.00 0.00 C+0 HETATM 79 C UNK 0 4.482 4.641 7.131 0.00 0.00 C+0 HETATM 80 N UNK 0 4.827 3.293 4.904 0.00 0.00 N+0 HETATM 81 C UNK 0 4.760 1.900 4.659 0.00 0.00 C+0 HETATM 82 O UNK 0 3.585 1.401 4.537 0.00 0.00 O+0 HETATM 83 C UNK 0 5.888 0.981 4.536 0.00 0.00 C+0 HETATM 84 C UNK 0 6.465 0.898 5.979 0.00 0.00 C+0 HETATM 85 N UNK 0 5.371 -0.351 4.252 0.00 0.00 N+0 HETATM 86 C UNK 0 6.064 -1.441 3.714 0.00 0.00 C+0 HETATM 87 O UNK 0 7.263 -1.358 3.420 0.00 0.00 O+0 HETATM 88 C UNK 0 5.324 -2.739 3.495 0.00 0.00 C+0 HETATM 89 C UNK 0 4.672 -2.566 2.113 0.00 0.00 C+0 HETATM 90 C UNK 0 5.672 -3.153 1.170 0.00 0.00 C+0 HETATM 91 C UNK 0 6.743 -3.789 1.994 0.00 0.00 C+0 HETATM 92 N UNK 0 6.155 -3.873 3.330 0.00 0.00 N+0 HETATM 93 C UNK 0 6.462 -4.930 4.244 0.00 0.00 C+0 HETATM 94 O UNK 0 7.274 -5.811 3.858 0.00 0.00 O+0 HETATM 95 C UNK 0 5.914 -5.059 5.586 0.00 0.00 C+0 HETATM 96 C UNK 0 6.355 -6.076 6.355 0.00 0.00 C+0 HETATM 97 C UNK 0 5.843 -6.284 7.736 0.00 0.00 C+0 HETATM 98 N UNK 0 4.996 -4.197 6.214 0.00 0.00 N+0 HETATM 99 C UNK 0 3.550 -4.245 6.214 0.00 0.00 C+0 HETATM 100 N UNK 0 3.079 -3.007 6.751 0.00 0.00 N+0 HETATM 101 C UNK 0 2.215 -2.291 5.854 0.00 0.00 C+0 HETATM 102 C UNK 0 4.153 -2.251 7.272 0.00 0.00 C+0 HETATM 103 C UNK 0 4.021 -1.861 8.727 0.00 0.00 C+0 HETATM 104 C UNK 0 5.348 -3.138 7.101 0.00 0.00 C+0 HETATM 105 O UNK 0 6.441 -2.943 7.660 0.00 0.00 O+0 HETATM 106 C UNK 0 -4.959 -8.338 -0.126 0.00 0.00 C+0 HETATM 107 C UNK 0 -4.895 -8.492 -1.638 0.00 0.00 C+0 HETATM 108 C UNK 0 -4.156 -9.387 0.583 0.00 0.00 C+0 HETATM 109 C UNK 0 0.232 -6.883 1.681 0.00 0.00 C+0 HETATM 110 C UNK 0 0.108 -8.312 2.201 0.00 0.00 C+0 HETATM 111 C UNK 0 -0.059 -5.914 2.807 0.00 0.00 C+0 HETATM 112 C UNK 0 0.823 -6.179 4.005 0.00 0.00 C+0 HETATM 113 C UNK 0 -2.960 3.125 -5.803 0.00 0.00 C+0 HETATM 114 O UNK 0 -2.919 4.365 -6.127 0.00 0.00 O+0 HETATM 115 N UNK 0 -1.864 2.359 -5.437 0.00 0.00 N+0 HETATM 116 C UNK 0 -0.487 2.669 -5.360 0.00 0.00 C+0 HETATM 117 C UNK 0 -0.003 3.925 -5.917 0.00 0.00 C+0 HETATM 118 O UNK 0 -0.864 4.619 -6.608 0.00 0.00 O+0 HETATM 119 N UNK 0 1.287 4.436 -5.773 0.00 0.00 N+0 HETATM 120 C UNK 0 1.571 5.718 -6.397 0.00 0.00 C+0 HETATM 121 C UNK 0 1.806 6.819 -5.423 0.00 0.00 C+0 HETATM 122 S UNK 0 3.526 7.220 -5.073 0.00 0.00 S+0 HETATM 123 C UNK 0 4.037 8.545 -6.140 0.00 0.00 C+0 HETATM 124 C UNK 0 5.286 8.691 -6.551 0.00 0.00 C+0 HETATM 125 N UNK 0 6.382 7.897 -6.252 0.00 0.00 N+0 HETATM 126 C UNK 0 6.812 6.597 -6.512 0.00 0.00 C+0 HETATM 127 O UNK 0 8.034 6.366 -6.937 0.00 0.00 O+0 HETATM 128 C UNK 0 6.125 5.294 -6.396 0.00 0.00 C+0 HETATM 129 C UNK 0 6.759 4.421 -5.333 0.00 0.00 C+0 HETATM 130 C UNK 0 8.198 4.079 -5.581 0.00 0.00 C+0 HETATM 131 C UNK 0 6.745 5.131 -3.980 0.00 0.00 C+0 HETATM 132 N UNK 0 6.288 4.607 -7.688 0.00 0.00 N+0 HETATM 133 C UNK 0 5.316 3.781 -8.267 0.00 0.00 C+0 HETATM 134 O UNK 0 5.499 3.166 -9.380 0.00 0.00 O+0 HETATM 135 C UNK 0 3.978 3.558 -7.599 0.00 0.00 C+0 HETATM 136 C UNK 0 3.424 2.213 -8.043 0.00 0.00 C+0 HETATM 137 C UNK 0 4.347 1.080 -7.668 0.00 0.00 C+0 HETATM 138 C UNK 0 4.559 0.978 -6.179 0.00 0.00 C+0 HETATM 139 C UNK 0 3.734 -0.203 -8.167 0.00 0.00 C+0 HETATM 140 N UNK 0 3.121 4.583 -8.140 0.00 0.00 N+0 HETATM 141 C UNK 0 2.541 5.686 -7.487 0.00 0.00 C+0 HETATM 142 O UNK 0 2.909 6.837 -7.909 0.00 0.00 O+0 HETATM 143 C UNK 0 0.188 2.352 -4.062 0.00 0.00 C+0 HETATM 144 C UNK 0 0.081 0.861 -3.750 0.00 0.00 C+0 HETATM 145 C UNK 0 -0.256 3.179 -2.892 0.00 0.00 C+0 HETATM 146 C UNK 0 0.532 2.722 -1.680 0.00 0.00 C+0 HETATM 147 H UNK 0 -6.911 2.208 -5.463 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.801 2.302 -7.273 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.450 3.714 -6.327 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.169 4.426 -6.450 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.360 1.016 -4.840 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.188 -1.617 -6.874 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.411 -0.635 -5.188 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.113 -0.914 -3.927 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.618 -3.128 -5.352 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.282 -2.842 -6.633 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.783 -3.062 -5.256 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.929 -4.136 -4.439 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.224 -1.962 -2.702 0.00 0.00 H+0 HETATM 160 H UNK 0 1.799 -3.384 -1.664 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.849 -2.422 -0.522 0.00 0.00 H+0 HETATM 162 H UNK 0 0.439 -1.441 -1.227 0.00 0.00 H+0 HETATM 163 H UNK 0 2.040 -1.988 0.346 0.00 0.00 H+0 HETATM 164 H UNK 0 0.971 -3.163 1.227 0.00 0.00 H+0 HETATM 165 H UNK 0 1.985 -0.492 2.912 0.00 0.00 H+0 HETATM 166 H UNK 0 0.542 -1.272 3.579 0.00 0.00 H+0 HETATM 167 H UNK 0 1.392 -5.553 -0.968 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.349 -7.267 -0.388 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.232 -7.075 1.848 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.591 -6.936 1.435 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.484 -5.978 -1.274 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.962 -4.387 0.487 0.00 0.00 H+0 HETATM 173 H UNK 0 -7.381 -4.628 -1.740 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.009 -3.481 -1.698 0.00 0.00 H+0 HETATM 175 H UNK 0 -9.608 -4.049 -1.390 0.00 0.00 H+0 HETATM 176 H UNK 0 -11.361 -2.384 -1.882 0.00 0.00 H+0 HETATM 177 H UNK 0 -10.745 -0.055 -2.281 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.377 0.620 -2.227 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.623 -0.976 -1.798 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.414 -2.606 1.831 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.394 -0.306 2.197 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.190 0.111 3.085 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.468 -1.078 1.926 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.614 -2.902 2.829 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.550 -1.889 4.024 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.259 -4.181 4.789 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.301 -3.111 6.247 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.587 0.430 -0.061 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.056 3.233 0.650 0.00 0.00 H+0 HETATM 190 H UNK 0 -5.773 4.377 -0.963 0.00 0.00 H+0 HETATM 191 H UNK 0 -5.208 2.737 -1.387 0.00 0.00 H+0 HETATM 192 H UNK 0 -6.827 2.937 -0.696 0.00 0.00 H+0 HETATM 193 H UNK 0 -6.664 4.365 1.671 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.465 6.768 3.239 0.00 0.00 H+0 HETATM 195 H UNK 0 -5.993 5.593 5.488 0.00 0.00 H+0 HETATM 196 H UNK 0 -5.938 4.093 4.432 0.00 0.00 H+0 HETATM 197 H UNK 0 -7.045 5.455 4.059 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.130 5.211 4.350 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.200 9.166 6.365 0.00 0.00 H+0 HETATM 200 H UNK 0 0.411 8.953 6.665 0.00 0.00 H+0 HETATM 201 H UNK 0 -0.518 8.440 8.101 0.00 0.00 H+0 HETATM 202 H UNK 0 0.098 7.181 7.009 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.216 5.521 6.603 0.00 0.00 H+0 HETATM 204 H UNK 0 0.511 4.194 5.813 0.00 0.00 H+0 HETATM 205 H UNK 0 -0.357 2.293 5.081 0.00 0.00 H+0 HETATM 206 H UNK 0 -1.764 3.397 4.696 0.00 0.00 H+0 HETATM 207 H UNK 0 -0.114 1.797 2.820 0.00 0.00 H+0 HETATM 208 H UNK 0 -1.406 2.914 2.396 0.00 0.00 H+0 HETATM 209 H UNK 0 0.154 4.742 2.079 0.00 0.00 H+0 HETATM 210 H UNK 0 1.232 3.361 1.778 0.00 0.00 H+0 HETATM 211 H UNK 0 2.398 5.042 6.418 0.00 0.00 H+0 HETATM 212 H UNK 0 4.164 5.191 8.025 0.00 0.00 H+0 HETATM 213 H UNK 0 4.738 3.601 7.435 0.00 0.00 H+0 HETATM 214 H UNK 0 5.353 5.158 6.681 0.00 0.00 H+0 HETATM 215 H UNK 0 5.678 3.813 4.992 0.00 0.00 H+0 HETATM 216 H UNK 0 6.729 1.262 3.925 0.00 0.00 H+0 HETATM 217 H UNK 0 7.026 -0.020 6.129 0.00 0.00 H+0 HETATM 218 H UNK 0 7.077 1.804 6.099 0.00 0.00 H+0 HETATM 219 H UNK 0 5.607 0.962 6.700 0.00 0.00 H+0 HETATM 220 H UNK 0 4.335 -0.515 4.469 0.00 0.00 H+0 HETATM 221 H UNK 0 4.503 -2.821 4.198 0.00 0.00 H+0 HETATM 222 H UNK 0 3.693 -3.070 2.114 0.00 0.00 H+0 HETATM 223 H UNK 0 4.516 -1.495 1.880 0.00 0.00 H+0 HETATM 224 H UNK 0 5.157 -3.949 0.582 0.00 0.00 H+0 HETATM 225 H UNK 0 6.119 -2.384 0.486 0.00 0.00 H+0 HETATM 226 H UNK 0 6.992 -4.784 1.587 0.00 0.00 H+0 HETATM 227 H UNK 0 7.689 -3.203 2.023 0.00 0.00 H+0 HETATM 228 H UNK 0 7.092 -6.724 5.929 0.00 0.00 H+0 HETATM 229 H UNK 0 5.840 -5.398 8.371 0.00 0.00 H+0 HETATM 230 H UNK 0 6.534 -7.014 8.222 0.00 0.00 H+0 HETATM 231 H UNK 0 4.855 -6.809 7.719 0.00 0.00 H+0 HETATM 232 H UNK 0 3.092 -4.402 5.228 0.00 0.00 H+0 HETATM 233 H UNK 0 3.195 -5.045 6.941 0.00 0.00 H+0 HETATM 234 H UNK 0 2.491 -1.243 5.705 0.00 0.00 H+0 HETATM 235 H UNK 0 1.132 -2.359 6.160 0.00 0.00 H+0 HETATM 236 H UNK 0 2.209 -2.743 4.822 0.00 0.00 H+0 HETATM 237 H UNK 0 4.305 -1.316 6.702 0.00 0.00 H+0 HETATM 238 H UNK 0 3.268 -1.080 8.821 0.00 0.00 H+0 HETATM 239 H UNK 0 5.010 -1.413 9.018 0.00 0.00 H+0 HETATM 240 H UNK 0 3.863 -2.727 9.379 0.00 0.00 H+0 HETATM 241 H UNK 0 -6.016 -8.408 0.219 0.00 0.00 H+0 HETATM 242 H UNK 0 -4.199 -9.325 -1.925 0.00 0.00 H+0 HETATM 243 H UNK 0 -5.900 -8.790 -1.978 0.00 0.00 H+0 HETATM 244 H UNK 0 -4.629 -7.572 -2.166 0.00 0.00 H+0 HETATM 245 H UNK 0 -3.127 -9.022 0.840 0.00 0.00 H+0 HETATM 246 H UNK 0 -4.077 -10.337 0.013 0.00 0.00 H+0 HETATM 247 H UNK 0 -4.640 -9.628 1.552 0.00 0.00 H+0 HETATM 248 H UNK 0 1.296 -6.751 1.400 0.00 0.00 H+0 HETATM 249 H UNK 0 0.017 -9.048 1.412 0.00 0.00 H+0 HETATM 250 H UNK 0 1.010 -8.551 2.831 0.00 0.00 H+0 HETATM 251 H UNK 0 -0.762 -8.331 2.890 0.00 0.00 H+0 HETATM 252 H UNK 0 -1.113 -6.077 3.152 0.00 0.00 H+0 HETATM 253 H UNK 0 0.129 -4.901 2.491 0.00 0.00 H+0 HETATM 254 H UNK 0 0.869 -5.285 4.670 0.00 0.00 H+0 HETATM 255 H UNK 0 0.329 -6.981 4.617 0.00 0.00 H+0 HETATM 256 H UNK 0 1.837 -6.521 3.750 0.00 0.00 H+0 HETATM 257 H UNK 0 -2.115 1.344 -5.147 0.00 0.00 H+0 HETATM 258 H UNK 0 -0.020 1.877 -6.107 0.00 0.00 H+0 HETATM 259 H UNK 0 2.029 3.973 -5.260 0.00 0.00 H+0 HETATM 260 H UNK 0 0.585 6.020 -6.916 0.00 0.00 H+0 HETATM 261 H UNK 0 1.304 7.747 -5.844 0.00 0.00 H+0 HETATM 262 H UNK 0 1.264 6.650 -4.461 0.00 0.00 H+0 HETATM 263 H UNK 0 3.245 9.244 -6.449 0.00 0.00 H+0 HETATM 264 H UNK 0 5.375 9.609 -7.211 0.00 0.00 H+0 HETATM 265 H UNK 0 7.136 8.432 -5.667 0.00 0.00 H+0 HETATM 266 H UNK 0 5.073 5.283 -6.215 0.00 0.00 H+0 HETATM 267 H UNK 0 6.198 3.499 -5.196 0.00 0.00 H+0 HETATM 268 H UNK 0 8.904 4.904 -5.367 0.00 0.00 H+0 HETATM 269 H UNK 0 8.459 3.297 -4.813 0.00 0.00 H+0 HETATM 270 H UNK 0 8.388 3.560 -6.561 0.00 0.00 H+0 HETATM 271 H UNK 0 5.749 5.040 -3.540 0.00 0.00 H+0 HETATM 272 H UNK 0 7.519 4.718 -3.311 0.00 0.00 H+0 HETATM 273 H UNK 0 7.041 6.188 -4.193 0.00 0.00 H+0 HETATM 274 H UNK 0 7.190 4.762 -8.179 0.00 0.00 H+0 HETATM 275 H UNK 0 4.098 3.569 -6.521 0.00 0.00 H+0 HETATM 276 H UNK 0 3.262 2.159 -9.142 0.00 0.00 H+0 HETATM 277 H UNK 0 2.442 2.023 -7.584 0.00 0.00 H+0 HETATM 278 H UNK 0 5.348 1.173 -8.137 0.00 0.00 H+0 HETATM 279 H UNK 0 5.591 1.272 -5.908 0.00 0.00 H+0 HETATM 280 H UNK 0 3.831 1.523 -5.587 0.00 0.00 H+0 HETATM 281 H UNK 0 4.459 -0.098 -5.832 0.00 0.00 H+0 HETATM 282 H UNK 0 2.884 -0.014 -8.866 0.00 0.00 H+0 HETATM 283 H UNK 0 4.477 -0.794 -8.774 0.00 0.00 H+0 HETATM 284 H UNK 0 3.328 -0.822 -7.341 0.00 0.00 H+0 HETATM 285 H UNK 0 2.920 4.447 -9.184 0.00 0.00 H+0 HETATM 286 H UNK 0 1.284 2.579 -4.178 0.00 0.00 H+0 HETATM 287 H UNK 0 0.902 0.573 -3.067 0.00 0.00 H+0 HETATM 288 H UNK 0 -0.905 0.660 -3.323 0.00 0.00 H+0 HETATM 289 H UNK 0 0.224 0.325 -4.695 0.00 0.00 H+0 HETATM 290 H UNK 0 0.062 4.227 -3.086 0.00 0.00 H+0 HETATM 291 H UNK 0 -1.346 3.193 -2.722 0.00 0.00 H+0 HETATM 292 H UNK 0 1.561 2.440 -2.068 0.00 0.00 H+0 HETATM 293 H UNK 0 0.707 3.535 -0.951 0.00 0.00 H+0 HETATM 294 H UNK 0 0.143 1.803 -1.222 0.00 0.00 H+0 CONECT 1 2 147 148 149 CONECT 2 1 3 150 CONECT 3 2 4 113 CONECT 4 3 5 151 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 10 152 CONECT 8 7 9 153 154 CONECT 9 8 155 CONECT 10 7 11 156 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 157 158 CONECT 14 13 15 159 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 23 160 CONECT 18 17 19 161 162 CONECT 19 18 20 163 164 CONECT 20 19 21 22 CONECT 21 20 165 166 CONECT 22 20 CONECT 23 17 24 167 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 109 168 CONECT 27 26 28 169 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 106 170 CONECT 31 30 32 171 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 42 172 CONECT 35 34 36 173 174 CONECT 36 35 37 41 CONECT 37 36 38 175 CONECT 38 37 39 176 CONECT 39 38 40 177 CONECT 40 39 41 178 CONECT 41 40 36 179 CONECT 42 34 43 180 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 51 181 CONECT 46 45 47 182 183 CONECT 47 46 48 184 185 CONECT 48 47 49 50 CONECT 49 48 186 187 CONECT 50 48 CONECT 51 45 52 188 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 56 189 CONECT 55 54 190 191 192 CONECT 56 54 57 193 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 61 194 CONECT 60 59 195 196 197 CONECT 61 59 62 198 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 67 CONECT 65 64 66 199 CONECT 66 65 200 201 202 CONECT 67 64 68 203 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 74 204 CONECT 71 70 72 205 206 CONECT 72 71 73 207 208 CONECT 73 72 74 209 210 CONECT 74 73 75 70 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 80 CONECT 78 77 79 211 CONECT 79 78 212 213 214 CONECT 80 77 81 215 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 85 216 CONECT 84 83 217 218 219 CONECT 85 83 86 220 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 92 221 CONECT 89 88 90 222 223 CONECT 90 89 91 224 225 CONECT 91 90 92 226 227 CONECT 92 91 93 88 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 98 CONECT 96 95 97 228 CONECT 97 96 229 230 231 CONECT 98 95 99 104 CONECT 99 98 100 232 233 CONECT 100 99 101 102 CONECT 101 100 234 235 236 CONECT 102 100 103 104 237 CONECT 103 102 238 239 240 CONECT 104 102 105 98 CONECT 105 104 CONECT 106 30 107 108 241 CONECT 107 106 242 243 244 CONECT 108 106 245 246 247 CONECT 109 26 110 111 248 CONECT 110 109 249 250 251 CONECT 111 109 112 252 253 CONECT 112 111 254 255 256 CONECT 113 3 114 115 CONECT 114 113 CONECT 115 113 116 257 CONECT 116 115 117 143 258 CONECT 117 116 118 119 CONECT 118 117 CONECT 119 117 120 259 CONECT 120 119 121 141 260 CONECT 121 120 122 261 262 CONECT 122 121 123 CONECT 123 122 124 263 CONECT 124 123 125 264 CONECT 125 124 126 265 CONECT 126 125 127 128 CONECT 127 126 CONECT 128 126 129 132 266 CONECT 129 128 130 131 267 CONECT 130 129 268 269 270 CONECT 131 129 271 272 273 CONECT 132 128 133 274 CONECT 133 132 134 135 CONECT 134 133 CONECT 135 133 136 140 275 CONECT 136 135 137 276 277 CONECT 137 136 138 139 278 CONECT 138 137 279 280 281 CONECT 139 137 282 283 284 CONECT 140 135 141 285 CONECT 141 140 142 120 CONECT 142 141 CONECT 143 116 144 145 286 CONECT 144 143 287 288 289 CONECT 145 143 146 290 291 CONECT 146 145 292 293 294 CONECT 147 1 CONECT 148 1 CONECT 149 1 CONECT 150 2 CONECT 151 4 CONECT 152 7 CONECT 153 8 CONECT 154 8 CONECT 155 9 CONECT 156 10 CONECT 157 13 CONECT 158 13 CONECT 159 14 CONECT 160 17 CONECT 161 18 CONECT 162 18 CONECT 163 19 CONECT 164 19 CONECT 165 21 CONECT 166 21 CONECT 167 23 CONECT 168 26 CONECT 169 27 CONECT 170 30 CONECT 171 31 CONECT 172 34 CONECT 173 35 CONECT 174 35 CONECT 175 37 CONECT 176 38 CONECT 177 39 CONECT 178 40 CONECT 179 41 CONECT 180 42 CONECT 181 45 CONECT 182 46 CONECT 183 46 CONECT 184 47 CONECT 185 47 CONECT 186 49 CONECT 187 49 CONECT 188 51 CONECT 189 54 CONECT 190 55 CONECT 191 55 CONECT 192 55 CONECT 193 56 CONECT 194 59 CONECT 195 60 CONECT 196 60 CONECT 197 60 CONECT 198 61 CONECT 199 65 CONECT 200 66 CONECT 201 66 CONECT 202 66 CONECT 203 67 CONECT 204 70 CONECT 205 71 CONECT 206 71 CONECT 207 72 CONECT 208 72 CONECT 209 73 CONECT 210 73 CONECT 211 78 CONECT 212 79 CONECT 213 79 CONECT 214 79 CONECT 215 80 CONECT 216 83 CONECT 217 84 CONECT 218 84 CONECT 219 84 CONECT 220 85 CONECT 221 88 CONECT 222 89 CONECT 223 89 CONECT 224 90 CONECT 225 90 CONECT 226 91 CONECT 227 91 CONECT 228 96 CONECT 229 97 CONECT 230 97 CONECT 231 97 CONECT 232 99 CONECT 233 99 CONECT 234 101 CONECT 235 101 CONECT 236 101 CONECT 237 102 CONECT 238 103 CONECT 239 103 CONECT 240 103 CONECT 241 106 CONECT 242 107 CONECT 243 107 CONECT 244 107 CONECT 245 108 CONECT 246 108 CONECT 247 108 CONECT 248 109 CONECT 249 110 CONECT 250 110 CONECT 251 110 CONECT 252 111 CONECT 253 111 CONECT 254 112 CONECT 255 112 CONECT 256 112 CONECT 257 115 CONECT 258 116 CONECT 259 119 CONECT 260 120 CONECT 261 121 CONECT 262 121 CONECT 263 123 CONECT 264 124 CONECT 265 125 CONECT 266 128 CONECT 267 129 CONECT 268 130 CONECT 269 130 CONECT 270 130 CONECT 271 131 CONECT 272 131 CONECT 273 131 CONECT 274 132 CONECT 275 135 CONECT 276 136 CONECT 277 136 CONECT 278 137 CONECT 279 138 CONECT 280 138 CONECT 281 138 CONECT 282 139 CONECT 283 139 CONECT 284 139 CONECT 285 140 CONECT 286 143 CONECT 287 144 CONECT 288 144 CONECT 289 144 CONECT 290 145 CONECT 291 145 CONECT 292 146 CONECT 293 146 CONECT 294 146 MASTER 0 0 0 0 0 0 0 0 294 0 596 0 END SMILES for NP0019225 (Salinipeptin C)[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(\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(=C(/[H])C([H])([H])[H])\N3C(=O)[C@@]([H])(N(C([H])([H])[H])C3([H])[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])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 NP0019225 (Salinipeptin C)InChI=1S/C97H148N24O24S/c1-20-52(13)76(94(142)113-67-47-146-42-39-100-91(139)74(50(9)10)114-85(133)64(43-49(7)8)111-88(67)136)116-83(131)60(23-4)106-87(135)66(46-122)105-73(125)45-101-81(129)62(35-37-71(98)123)110-93(141)77(53(14)21-2)117-92(140)75(51(11)12)115-86(134)65(44-58-31-27-26-28-32-58)112-84(132)63(36-38-72(99)124)109-80(128)55(16)102-78(126)54(15)103-82(130)59(22-3)107-90(138)70-34-29-40-119(70)96(144)61(24-5)108-79(127)56(17)104-89(137)69-33-30-41-120(69)97(145)68(25-6)121-48-118(19)57(18)95(121)143/h22-28,31-32,39,42,49-57,62-67,69-70,74-77,122H,20-21,29-30,33-38,40-41,43-48H2,1-19H3,(H2,98,123)(H2,99,124)(H,100,139)(H,101,129)(H,102,126)(H,103,130)(H,104,137)(H,105,125)(H,106,135)(H,107,138)(H,108,127)(H,109,128)(H,110,141)(H,111,136)(H,112,132)(H,113,142)(H,114,133)(H,115,134)(H,116,131)(H,117,140)/b42-39-,59-22-,60-23-,61-24-,68-25-/t52-,53-,54-,55-,56-,57+,62-,63-,64+,65+,66+,67+,69-,70-,74+,75+,76-,77-/m1/s1 3D Structure for NP0019225 (Salinipeptin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C97H148N24O24S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2066.4600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2065.08190 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-[(2R,3R)-2-[(2S)-2-[(2S)-2-[(2R)-4-carbamoyl-2-[(2R)-2-[(2R)-2-[(2Z)-2-{[(2R)-1-[(2Z)-2-[(2R)-2-{[(2R)-1-[(2Z)-2-[(4S)-3,4-dimethyl-5-oxoimidazolidin-1-yl]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}but-2-enamido]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,3R)-2-[(2S)-2-[(2S)-2-[(2R)-4-carbamoyl-2-[(2R)-2-[(2R)-2-[(2Z)-2-{[(2R)-1-[(2Z)-2-[(2R)-2-{[(2R)-1-[(2Z)-2-[(4S)-3,4-dimethyl-5-oxoimidazolidin-1-yl]but-2-enoyl]pyrrolidin-2-yl]formamido}propanamido]but-2-enoyl]pyrrolidin-2-yl]formamido}but-2-enamido]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(\NC(=O)[C@H]1CCCN1C(=O)C(\NC(=O)[C@@H](C)NC(=O)[C@H]1CCCN1C(=O)C(=C\C)\N1CN(C)[C@@H](C)C1=O)=C\C)=C\C)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/C97H148N24O24S/c1-20-52(13)76(94(142)113-67-47-146-42-39-100-91(139)74(50(9)10)114-85(133)64(43-49(7)8)111-88(67)136)116-83(131)60(23-4)106-87(135)66(46-122)105-73(125)45-101-81(129)62(35-37-71(98)123)110-93(141)77(53(14)21-2)117-92(140)75(51(11)12)115-86(134)65(44-58-31-27-26-28-32-58)112-84(132)63(36-38-72(99)124)109-80(128)55(16)102-78(126)54(15)103-82(130)59(22-3)107-90(138)70-34-29-40-119(70)96(144)61(24-5)108-79(127)56(17)104-89(137)69-33-30-41-120(69)97(145)68(25-6)121-48-118(19)57(18)95(121)143/h22-28,31-32,39,42,49-57,62-67,69-70,74-77,122H,20-21,29-30,33-38,40-41,43-48H2,1-19H3,(H2,98,123)(H2,99,124)(H,100,139)(H,101,129)(H,102,126)(H,103,130)(H,104,137)(H,105,125)(H,106,135)(H,107,138)(H,108,127)(H,109,128)(H,110,141)(H,111,136)(H,112,132)(H,113,142)(H,114,133)(H,115,134)(H,116,131)(H,117,140)/b42-39-,59-22-,60-23-,61-24-,68-25-/t52-,53-,54-,55-,56-,57+,62-,63-,64+,65+,66+,67+,69-,70-,74+,75+,76-,77-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UKTBKRCZCSGHAB-KLHMHWFDSA-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 | NPA025862 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146682335 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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