Showing NP-Card for Jessenipeptin (NP0017822)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:28:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:26:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017822 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Jessenipeptin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Jessenipeptin is found in Pseudomonas sp. QS1027. Jessenipeptin was first documented in 2018 (PMID: 29592954). Based on a literature review very few articles have been published on (3R)-N-[(2Z)-1-[(2R)-2-{[(1R,2R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9S,12S,15R,16R)-9-(2-aminoethyl)-3-benzyl-5,8,11,14-tetrahydroxy-6-(hydroxymethyl)-12,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}prop-1-en-1-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxydecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017822 (Jessenipeptin)
Mrv1652307042107373D
283285 0 0 0 0 999 V2000
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M END
3D MOL for NP0017822 (Jessenipeptin)
RDKit 3D
283285 0 0 0 0 0 0 0 0999 V2000
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135283 1 0
M END
3D SDF for NP0017822 (Jessenipeptin)
Mrv1652307042107373D
283285 0 0 0 0 999 V2000
-1.0963 3.3587 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0017822
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[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])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([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])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[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)N([H])C(=C(\[H])C([H])([H])[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(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])O[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C91H148N20O24/c1-21-25-26-27-31-35-58(114)42-67(115)99-60(24-4)90(133)111-39-32-36-66(111)84(127)109-71(49(13)22-2)88(131)108-69(47(9)10)86(129)96-51(15)74(117)93-50(14)73(116)94-54(18)77(120)107-70(48(11)12)87(130)105-64(43-112)82(125)95-55(19)78(121)106-68(46(7)8)85(128)97-53(17)76(119)102-62(40-45(5)6)81(124)100-59(23-3)79(122)110-72-56(20)135-91(134)63(41-57-33-29-28-30-34-57)103-83(126)65(44-113)104-80(123)61(37-38-92)101-75(118)52(16)98-89(72)132/h23-24,28-30,33-34,45-56,58,61-66,68-72,112-114H,21-22,25-27,31-32,35-44,92H2,1-20H3,(H,93,117)(H,94,116)(H,95,125)(H,96,129)(H,97,128)(H,98,132)(H,99,115)(H,100,124)(H,101,118)(H,102,119)(H,103,126)(H,104,123)(H,105,130)(H,106,121)(H,107,120)(H,108,131)(H,109,127)(H,110,122)/b59-23-,60-24-/t49-,50-,51-,52+,53-,54+,55-,56-,58-,61+,62-,63+,64-,65-,66-,68-,69-,70-,71-,72-/m1/s1
> <INCHI_KEY>
RCRYELMDBHQIMX-JRGFPVMHSA-N
> <FORMULA>
C91H148N20O24
> <MOLECULAR_WEIGHT>
1906.301
> <EXACT_MASS>
1905.097535726
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
283
> <JCHEM_AVERAGE_POLARIZABILITY>
202.17565904651056
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-N-[(2Z)-1-[(2R)-2-{[(1R,2R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9S,12S,15R,16R)-9-(2-aminoethyl)-3-benzyl-6-(hydroxymethyl)-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxydecanamide
> <JCHEM_LOGP>
-3.4406449221827495
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
10.846599911035266
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.344215468569216
> <JCHEM_PKA_STRONGEST_BASIC>
9.445597456015488
> <JCHEM_POLAR_SURFACE_AREA>
657.1199999999999
> <JCHEM_REFRACTIVITY>
492.01809999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-N-[(2Z)-1-[(2R)-2-{[(1R,2R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9S,12S,15R,16R)-9-(2-aminoethyl)-3-benzyl-6-(hydroxymethyl)-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxydecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017822 (Jessenipeptin)
RDKit 3D
283285 0 0 0 0 0 0 0 0999 V2000
-1.0963 3.3587 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3942 2.0780 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1776 1.3860 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5812 1.7355 -1.3408 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9858 2.8636 -2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 4.0028 -1.5446 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3406 2.7460 -3.5099 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5401 1.8939 -3.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0264 1.5774 -4.9967 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4427 2.6700 -5.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2346 0.6349 -4.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5286 4.0732 -4.0035 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6474 4.9266 -3.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6629 4.5819 -3.2468 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5229 6.2676 -4.4452 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1637 6.1669 -5.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6367 7.1619 -4.3114 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8868 7.9185 -3.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1180 7.7193 -2.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9727 8.8908 -3.0609 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0474 9.5444 -1.7544 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9941 10.0306 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7620 9.9783 -1.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2910 10.7234 0.3268 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7415 10.8025 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5406 10.1530 1.3791 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1452 10.1318 1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3251 10.6712 0.8375 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6088 9.4464 2.8159 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6890 8.6055 3.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1443 7.6077 2.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4962 8.5992 2.4689 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4925 8.2076 3.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3907 8.6330 4.5596 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5984 7.3232 2.9783 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2380 6.9010 4.2369 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 5.5656 4.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5059 4.7321 3.9861 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7444 5.1327 5.9499 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2028 5.4148 6.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4432 3.7242 6.1854 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1844 3.3930 6.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3793 4.3464 7.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7529 2.0181 7.0453 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8366 1.8115 8.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 1.8286 6.6060 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9735 0.7259 5.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0697 -0.0922 5.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 0.5178 5.2883 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5673 1.7197 4.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3775 -0.6947 4.5078 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5691 -1.3147 4.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6674 -0.7950 4.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4963 -2.5392 3.3009 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3652 -2.6263 2.1397 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8047 -2.9522 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6760 -3.7582 -1.4013 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3530 -3.4984 -1.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7692 -2.4975 -1.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6883 -4.3256 -2.7120 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3162 -4.9159 -3.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 -5.6659 -4.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1253 -5.1192 -3.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4417 -3.8264 -3.3620 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0129 -2.5572 -3.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8702 -1.6240 -3.3034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2892 -2.0730 -3.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 -0.7144 -4.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7754 -0.1921 -4.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4939 -2.7580 -4.2130 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8596 -3.5937 -5.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 -3.7908 -6.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1815 -4.2325 -5.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3953 -5.2658 -6.3827 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7067 -5.7698 -6.2931 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1564 -4.8440 -7.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4471 -6.0135 -8.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 -7.2159 -8.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1336 -6.9939 -8.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4748 -8.3288 -8.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0365 -8.2181 -8.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6105 -9.5656 -7.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3193 -1.9942 -0.9520 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6791 -0.6772 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6703 -1.7614 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3898 -0.6098 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6995 -3.7630 4.2099 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0163 -3.7533 4.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6208 -5.0386 3.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6543 7.9639 2.1304 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1129 8.5028 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4844 8.9832 2.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3288 8.5414 -3.4867 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5876 8.1460 -4.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9666 7.4802 -2.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6141 0.1554 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8223 -0.5508 -0.9728 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1977 -0.3674 1.2397 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9641 -1.5944 1.2566 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4297 -1.4259 1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0167 -2.5700 1.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2358 -0.3169 1.3493 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3911 0.6925 2.3540 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3993 1.8174 2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2000 0.2614 3.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0375 -0.1338 4.0399 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1492 0.2407 4.7950 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3902 -0.5283 4.8457 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6538 -0.9082 6.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5853 -1.7171 6.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3165 -1.0197 6.9873 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6094 -1.4731 3.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0356 -0.9140 2.6717 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4452 -2.8748 3.7270 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9894 -3.9086 4.5425 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1107 -4.6494 3.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6107 -5.6316 4.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0006 -4.9687 4.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5682 -6.0246 5.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6363 -4.9760 4.8195 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7299 -5.0529 3.6775 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1661 -6.4685 3.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2167 -6.8312 2.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8551 -6.7319 2.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0597 -7.0835 1.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4018 -7.5501 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7660 -7.6484 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6558 -7.2978 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5964 -4.1086 3.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9481 -4.4941 5.0045 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3640 -3.0385 3.1896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4649 -2.6185 2.2485 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7568 -3.7485 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 4.2362 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2600 3.4909 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1086 3.3779 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0028 1.6460 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5907 0.8224 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 2.2899 -3.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4102 2.3058 -3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3398 0.8942 -3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2661 0.8947 -5.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8631 2.1563 -6.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2835 3.2873 -5.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6285 3.3480 -6.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6946 0.4532 -5.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0030 1.1049 -4.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6789 4.4496 -4.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6102 6.7357 -3.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0872 5.8775 -6.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3477 5.4736 -6.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3049 7.2837 -5.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5249 9.7664 -3.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0223 9.6482 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8242 11.7510 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1979 9.8114 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2934 11.3211 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9211 11.3883 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1442 9.6441 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 10.1816 3.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1528 8.1506 4.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4223 9.2954 3.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5958 6.9375 3.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4511 8.2702 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2073 6.4142 2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7494 7.6064 4.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1951 5.7502 6.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4685 6.3502 6.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6616 5.4485 4.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7241 4.5818 6.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1504 3.0097 5.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4338 1.3075 6.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6148 2.4720 8.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1416 0.7688 8.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1249 2.0899 9.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3183 2.5489 6.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1442 0.5414 5.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9812 1.5678 3.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6578 1.7593 4.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2784 2.6643 4.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4545 -1.1552 4.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4393 -2.7030 2.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3582 -2.4690 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2851 -3.9243 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1669 -4.5586 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3281 -5.2704 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1384 -5.6055 -3.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5700 -4.0954 -4.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9157 -5.2999 -5.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1964 -6.7318 -4.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0296 -5.1814 -4.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0984 -5.7347 -2.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6590 -0.0889 -3.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6949 0.7111 -5.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 -0.9835 -5.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0017822 (Jessenipeptin)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 -1.096 3.359 1.136 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.394 2.078 1.009 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.178 1.386 -0.054 0.00 0.00 C+0 HETATM 4 N UNK 0 -0.581 1.736 -1.341 0.00 0.00 N+0 HETATM 5 C UNK 0 -0.986 2.864 -2.004 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.100 4.003 -1.545 0.00 0.00 O+0 HETATM 7 C UNK 0 -1.341 2.746 -3.510 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.540 1.894 -3.636 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.026 1.577 -4.997 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.443 2.670 -5.895 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.235 0.635 -4.831 0.00 0.00 C+0 HETATM 12 N UNK 0 -1.529 4.073 -4.003 0.00 0.00 N+0 HETATM 13 C UNK 0 -2.647 4.927 -3.849 0.00 0.00 C+0 HETATM 14 O UNK 0 -3.663 4.582 -3.247 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.523 6.268 -4.445 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.164 6.167 -5.891 0.00 0.00 C+0 HETATM 17 N UNK 0 -3.637 7.162 -4.311 0.00 0.00 N+0 HETATM 18 C UNK 0 -3.887 7.918 -3.142 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.118 7.719 -2.183 0.00 0.00 O+0 HETATM 20 C UNK 0 -4.973 8.891 -3.061 0.00 0.00 C+0 HETATM 21 N UNK 0 -5.047 9.544 -1.754 0.00 0.00 N+0 HETATM 22 C UNK 0 -3.994 10.031 -0.998 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.762 9.978 -1.256 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.291 10.723 0.327 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.742 10.803 0.540 0.00 0.00 C+0 HETATM 26 N UNK 0 -3.541 10.153 1.379 0.00 0.00 N+0 HETATM 27 C UNK 0 -2.145 10.132 1.618 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.325 10.671 0.838 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.609 9.446 2.816 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.689 8.605 3.513 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.144 7.608 2.696 0.00 0.00 O+0 HETATM 32 N UNK 0 -0.496 8.599 2.469 0.00 0.00 N+0 HETATM 33 C UNK 0 0.493 8.208 3.384 0.00 0.00 C+0 HETATM 34 O UNK 0 0.391 8.633 4.560 0.00 0.00 O+0 HETATM 35 C UNK 0 1.598 7.323 2.978 0.00 0.00 C+0 HETATM 36 N UNK 0 2.238 6.901 4.237 0.00 0.00 N+0 HETATM 37 C UNK 0 2.129 5.566 4.670 0.00 0.00 C+0 HETATM 38 O UNK 0 1.506 4.732 3.986 0.00 0.00 O+0 HETATM 39 C UNK 0 2.744 5.133 5.950 0.00 0.00 C+0 HETATM 40 C UNK 0 4.203 5.415 6.010 0.00 0.00 C+0 HETATM 41 N UNK 0 2.443 3.724 6.185 0.00 0.00 N+0 HETATM 42 C UNK 0 1.184 3.393 6.753 0.00 0.00 C+0 HETATM 43 O UNK 0 0.379 4.346 7.016 0.00 0.00 O+0 HETATM 44 C UNK 0 0.753 2.018 7.045 0.00 0.00 C+0 HETATM 45 C UNK 0 0.837 1.812 8.549 0.00 0.00 C+0 HETATM 46 N UNK 0 -0.646 1.829 6.606 0.00 0.00 N+0 HETATM 47 C UNK 0 -0.974 0.726 5.784 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.070 -0.092 5.466 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.331 0.518 5.288 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.567 1.720 4.311 0.00 0.00 C+0 HETATM 51 N UNK 0 -2.377 -0.695 4.508 0.00 0.00 N+0 HETATM 52 C UNK 0 -3.569 -1.315 4.077 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.667 -0.795 4.367 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.496 -2.539 3.301 0.00 0.00 C+0 HETATM 55 N UNK 0 -4.365 -2.626 2.140 0.00 0.00 N+0 HETATM 56 C UNK 0 -3.805 -2.952 0.861 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.529 -3.142 0.943 0.00 0.00 O+0 HETATM 58 C UNK 0 -4.503 -3.082 -0.406 0.00 0.00 C+0 HETATM 59 N UNK 0 -3.676 -3.758 -1.401 0.00 0.00 N+0 HETATM 60 C UNK 0 -2.353 -3.498 -1.768 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.769 -2.498 -1.215 0.00 0.00 O+0 HETATM 62 C UNK 0 -1.688 -4.326 -2.712 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.316 -4.916 -3.928 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.075 -5.666 -4.530 0.00 0.00 C+0 HETATM 65 C UNK 0 0.125 -5.119 -3.690 0.00 0.00 C+0 HETATM 66 N UNK 0 -0.442 -3.826 -3.362 0.00 0.00 N+0 HETATM 67 C UNK 0 0.013 -2.557 -3.557 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.870 -1.624 -3.303 0.00 0.00 O+0 HETATM 69 C UNK 0 1.289 -2.073 -3.983 0.00 0.00 C+0 HETATM 70 C UNK 0 1.476 -0.714 -4.121 0.00 0.00 C+0 HETATM 71 C UNK 0 2.775 -0.192 -4.559 0.00 0.00 C+0 HETATM 72 N UNK 0 2.494 -2.758 -4.213 0.00 0.00 N+0 HETATM 73 C UNK 0 2.860 -3.594 -5.291 0.00 0.00 C+0 HETATM 74 O UNK 0 2.030 -3.791 -6.209 0.00 0.00 O+0 HETATM 75 C UNK 0 4.181 -4.232 -5.356 0.00 0.00 C+0 HETATM 76 C UNK 0 4.395 -5.266 -6.383 0.00 0.00 C+0 HETATM 77 O UNK 0 5.707 -5.770 -6.293 0.00 0.00 O+0 HETATM 78 C UNK 0 4.156 -4.844 -7.790 0.00 0.00 C+0 HETATM 79 C UNK 0 4.447 -6.013 -8.729 0.00 0.00 C+0 HETATM 80 C UNK 0 3.610 -7.216 -8.427 0.00 0.00 C+0 HETATM 81 C UNK 0 2.134 -6.994 -8.514 0.00 0.00 C+0 HETATM 82 C UNK 0 1.475 -8.329 -8.146 0.00 0.00 C+0 HETATM 83 C UNK 0 -0.037 -8.218 -8.204 0.00 0.00 C+0 HETATM 84 C UNK 0 -0.611 -9.566 -7.825 0.00 0.00 C+0 HETATM 85 C UNK 0 -5.319 -1.994 -0.952 0.00 0.00 C+0 HETATM 86 C UNK 0 -4.679 -0.677 -1.218 0.00 0.00 C+0 HETATM 87 C UNK 0 -6.670 -1.761 -0.264 0.00 0.00 C+0 HETATM 88 C UNK 0 -7.390 -0.610 -0.984 0.00 0.00 C+0 HETATM 89 C UNK 0 -3.700 -3.763 4.210 0.00 0.00 C+0 HETATM 90 C UNK 0 -5.016 -3.753 4.911 0.00 0.00 C+0 HETATM 91 C UNK 0 -3.621 -5.039 3.397 0.00 0.00 C+0 HETATM 92 C UNK 0 2.654 7.964 2.130 0.00 0.00 C+0 HETATM 93 C UNK 0 2.113 8.503 0.834 0.00 0.00 C+0 HETATM 94 C UNK 0 3.484 8.983 2.861 0.00 0.00 C+0 HETATM 95 C UNK 0 -6.329 8.541 -3.487 0.00 0.00 C+0 HETATM 96 C UNK 0 -6.588 8.146 -4.889 0.00 0.00 C+0 HETATM 97 C UNK 0 -6.967 7.480 -2.588 0.00 0.00 C+0 HETATM 98 C UNK 0 0.614 0.155 0.081 0.00 0.00 C+0 HETATM 99 O UNK 0 0.822 -0.551 -0.973 0.00 0.00 O+0 HETATM 100 N UNK 0 1.198 -0.367 1.240 0.00 0.00 N+0 HETATM 101 C UNK 0 1.964 -1.594 1.257 0.00 0.00 C+0 HETATM 102 C UNK 0 3.430 -1.426 1.247 0.00 0.00 C+0 HETATM 103 O UNK 0 4.017 -2.570 1.114 0.00 0.00 O+0 HETATM 104 N UNK 0 4.236 -0.317 1.349 0.00 0.00 N+0 HETATM 105 C UNK 0 4.391 0.693 2.354 0.00 0.00 C+0 HETATM 106 C UNK 0 3.399 1.817 2.001 0.00 0.00 C+0 HETATM 107 C UNK 0 4.200 0.261 3.752 0.00 0.00 C+0 HETATM 108 O UNK 0 3.038 -0.134 4.040 0.00 0.00 O+0 HETATM 109 N UNK 0 5.149 0.241 4.795 0.00 0.00 N+0 HETATM 110 C UNK 0 6.390 -0.528 4.846 0.00 0.00 C+0 HETATM 111 C UNK 0 6.654 -0.908 6.255 0.00 0.00 C+0 HETATM 112 C UNK 0 5.585 -1.717 6.941 0.00 0.00 C+0 HETATM 113 N UNK 0 4.316 -1.020 6.987 0.00 0.00 N+0 HETATM 114 C UNK 0 6.609 -1.473 3.781 0.00 0.00 C+0 HETATM 115 O UNK 0 7.036 -0.914 2.672 0.00 0.00 O+0 HETATM 116 N UNK 0 6.445 -2.875 3.727 0.00 0.00 N+0 HETATM 117 C UNK 0 6.989 -3.909 4.543 0.00 0.00 C+0 HETATM 118 C UNK 0 8.111 -4.649 3.800 0.00 0.00 C+0 HETATM 119 O UNK 0 8.611 -5.632 4.638 0.00 0.00 O+0 HETATM 120 C UNK 0 6.001 -4.969 4.913 0.00 0.00 C+0 HETATM 121 O UNK 0 6.568 -6.025 5.398 0.00 0.00 O+0 HETATM 122 N UNK 0 4.636 -4.976 4.819 0.00 0.00 N+0 HETATM 123 C UNK 0 3.730 -5.053 3.678 0.00 0.00 C+0 HETATM 124 C UNK 0 3.166 -6.468 3.744 0.00 0.00 C+0 HETATM 125 C UNK 0 2.217 -6.831 2.715 0.00 0.00 C+0 HETATM 126 C UNK 0 0.855 -6.732 2.903 0.00 0.00 C+0 HETATM 127 C UNK 0 -0.060 -7.083 1.907 0.00 0.00 C+0 HETATM 128 C UNK 0 0.402 -7.550 0.684 0.00 0.00 C+0 HETATM 129 C UNK 0 1.766 -7.648 0.498 0.00 0.00 C+0 HETATM 130 C UNK 0 2.656 -7.298 1.492 0.00 0.00 C+0 HETATM 131 C UNK 0 2.596 -4.109 3.961 0.00 0.00 C+0 HETATM 132 O UNK 0 1.948 -4.494 5.005 0.00 0.00 O+0 HETATM 133 O UNK 0 2.364 -3.038 3.190 0.00 0.00 O+0 HETATM 134 C UNK 0 1.465 -2.619 2.248 0.00 0.00 C+0 HETATM 135 C UNK 0 0.757 -3.749 1.486 0.00 0.00 C+0 HETATM 136 H UNK 0 -0.490 4.236 0.883 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.260 3.491 2.259 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.109 3.378 0.665 0.00 0.00 H+0 HETATM 139 H UNK 0 0.003 1.646 1.952 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.591 0.822 -1.987 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.433 2.290 -3.957 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.410 2.306 -3.046 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.340 0.894 -3.135 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.266 0.895 -5.524 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.863 2.156 -6.828 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.284 3.287 -5.531 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.628 3.348 -6.210 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.695 0.453 -5.829 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.906 -0.286 -4.346 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.003 1.105 -4.196 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.679 4.450 -4.557 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.610 6.736 -3.910 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.921 7.213 -6.228 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.087 5.878 -6.443 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.348 5.474 -6.134 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.305 7.284 -5.119 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.525 9.766 -3.704 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.022 9.648 -1.355 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.824 11.751 0.101 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.198 9.811 0.665 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.293 11.321 -0.289 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.921 11.388 1.497 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.144 9.644 2.134 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.292 10.182 3.578 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.153 8.151 4.385 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.422 9.295 3.928 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.596 6.938 3.286 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.451 8.270 1.487 0.00 0.00 H+0 HETATM 169 H UNK 0 1.207 6.414 2.468 0.00 0.00 H+0 HETATM 170 H UNK 0 2.749 7.606 4.769 0.00 0.00 H+0 HETATM 171 H UNK 0 2.195 5.750 6.728 0.00 0.00 H+0 HETATM 172 H UNK 0 4.468 6.350 6.504 0.00 0.00 H+0 HETATM 173 H UNK 0 4.662 5.449 4.991 0.00 0.00 H+0 HETATM 174 H UNK 0 4.724 4.582 6.572 0.00 0.00 H+0 HETATM 175 H UNK 0 3.150 3.010 5.938 0.00 0.00 H+0 HETATM 176 H UNK 0 1.434 1.308 6.567 0.00 0.00 H+0 HETATM 177 H UNK 0 1.615 2.472 8.977 0.00 0.00 H+0 HETATM 178 H UNK 0 1.142 0.769 8.813 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.125 2.090 9.029 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.318 2.549 6.945 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.144 0.541 5.990 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.981 1.568 3.409 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.658 1.759 4.124 0.00 0.00 H+0 HETATM 184 H UNK 0 -2.278 2.664 4.801 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.454 -1.155 4.235 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.439 -2.703 2.909 0.00 0.00 H+0 HETATM 187 H UNK 0 -5.358 -2.469 2.265 0.00 0.00 H+0 HETATM 188 H UNK 0 -5.285 -3.924 -0.149 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.167 -4.559 -1.917 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.328 -5.270 -2.110 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.138 -5.606 -3.756 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.570 -4.095 -4.621 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.916 -5.300 -5.539 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.196 -6.732 -4.404 0.00 0.00 H+0 HETATM 195 H UNK 0 1.030 -5.181 -4.219 0.00 0.00 H+0 HETATM 196 H UNK 0 0.098 -5.735 -2.750 0.00 0.00 H+0 HETATM 197 H UNK 0 0.659 -0.089 -3.900 0.00 0.00 H+0 HETATM 198 H UNK 0 2.695 0.711 -5.196 0.00 0.00 H+0 HETATM 199 H UNK 0 3.409 -0.984 -5.042 0.00 0.00 H+0 HETATM 200 H UNK 0 3.360 0.120 -3.658 0.00 0.00 H+0 HETATM 201 H UNK 0 3.239 -2.634 -3.466 0.00 0.00 H+0 HETATM 202 H UNK 0 4.501 -4.576 -4.322 0.00 0.00 H+0 HETATM 203 H UNK 0 4.923 -3.394 -5.552 0.00 0.00 H+0 HETATM 204 H UNK 0 3.718 -6.133 -6.168 0.00 0.00 H+0 HETATM 205 H UNK 0 5.873 -6.033 -5.335 0.00 0.00 H+0 HETATM 206 H UNK 0 3.125 -4.572 -7.983 0.00 0.00 H+0 HETATM 207 H UNK 0 4.877 -4.026 -8.061 0.00 0.00 H+0 HETATM 208 H UNK 0 5.524 -6.253 -8.684 0.00 0.00 H+0 HETATM 209 H UNK 0 4.226 -5.655 -9.751 0.00 0.00 H+0 HETATM 210 H UNK 0 3.856 -8.016 -9.189 0.00 0.00 H+0 HETATM 211 H UNK 0 3.865 -7.643 -7.452 0.00 0.00 H+0 HETATM 212 H UNK 0 1.780 -6.763 -9.548 0.00 0.00 H+0 HETATM 213 H UNK 0 1.763 -6.269 -7.759 0.00 0.00 H+0 HETATM 214 H UNK 0 1.832 -8.615 -7.151 0.00 0.00 H+0 HETATM 215 H UNK 0 1.856 -9.052 -8.901 0.00 0.00 H+0 HETATM 216 H UNK 0 -0.353 -7.934 -9.226 0.00 0.00 H+0 HETATM 217 H UNK 0 -0.330 -7.408 -7.521 0.00 0.00 H+0 HETATM 218 H UNK 0 -0.164 -9.843 -6.827 0.00 0.00 H+0 HETATM 219 H UNK 0 -1.696 -9.592 -7.809 0.00 0.00 H+0 HETATM 220 H UNK 0 -0.287 -10.274 -8.616 0.00 0.00 H+0 HETATM 221 H UNK 0 -5.659 -2.366 -1.992 0.00 0.00 H+0 HETATM 222 H UNK 0 -5.023 0.120 -0.509 0.00 0.00 H+0 HETATM 223 H UNK 0 -5.066 -0.299 -2.214 0.00 0.00 H+0 HETATM 224 H UNK 0 -3.596 -0.690 -1.341 0.00 0.00 H+0 HETATM 225 H UNK 0 -6.515 -1.362 0.756 0.00 0.00 H+0 HETATM 226 H UNK 0 -7.292 -2.648 -0.215 0.00 0.00 H+0 HETATM 227 H UNK 0 -7.051 0.343 -0.580 0.00 0.00 H+0 HETATM 228 H UNK 0 -7.325 -0.707 -2.065 0.00 0.00 H+0 HETATM 229 H UNK 0 -8.463 -0.719 -0.686 0.00 0.00 H+0 HETATM 230 H UNK 0 -2.883 -3.801 4.930 0.00 0.00 H+0 HETATM 231 H UNK 0 -5.675 -2.911 4.694 0.00 0.00 H+0 HETATM 232 H UNK 0 -5.589 -4.709 4.755 0.00 0.00 H+0 HETATM 233 H UNK 0 -4.837 -3.733 6.025 0.00 0.00 H+0 HETATM 234 H UNK 0 -2.604 -5.434 3.392 0.00 0.00 H+0 HETATM 235 H UNK 0 -4.249 -5.820 3.921 0.00 0.00 H+0 HETATM 236 H UNK 0 -4.060 -4.845 2.418 0.00 0.00 H+0 HETATM 237 H UNK 0 3.369 7.147 1.843 0.00 0.00 H+0 HETATM 238 H UNK 0 1.566 9.439 0.949 0.00 0.00 H+0 HETATM 239 H UNK 0 2.998 8.669 0.171 0.00 0.00 H+0 HETATM 240 H UNK 0 1.507 7.737 0.331 0.00 0.00 H+0 HETATM 241 H UNK 0 4.104 9.513 2.104 0.00 0.00 H+0 HETATM 242 H UNK 0 2.898 9.738 3.393 0.00 0.00 H+0 HETATM 243 H UNK 0 4.143 8.477 3.599 0.00 0.00 H+0 HETATM 244 H UNK 0 -6.971 9.467 -3.288 0.00 0.00 H+0 HETATM 245 H UNK 0 -7.676 8.445 -5.098 0.00 0.00 H+0 HETATM 246 H UNK 0 -6.036 8.729 -5.658 0.00 0.00 H+0 HETATM 247 H UNK 0 -6.612 7.054 -5.065 0.00 0.00 H+0 HETATM 248 H UNK 0 -8.064 7.559 -2.724 0.00 0.00 H+0 HETATM 249 H UNK 0 -6.670 6.508 -3.014 0.00 0.00 H+0 HETATM 250 H UNK 0 -6.744 7.605 -1.531 0.00 0.00 H+0 HETATM 251 H UNK 0 1.103 0.107 2.147 0.00 0.00 H+0 HETATM 252 H UNK 0 1.742 -2.046 0.228 0.00 0.00 H+0 HETATM 253 H UNK 0 4.899 -0.150 0.500 0.00 0.00 H+0 HETATM 254 H UNK 0 5.390 1.233 2.234 0.00 0.00 H+0 HETATM 255 H UNK 0 3.017 1.738 0.986 0.00 0.00 H+0 HETATM 256 H UNK 0 2.606 1.824 2.802 0.00 0.00 H+0 HETATM 257 H UNK 0 3.864 2.822 2.088 0.00 0.00 H+0 HETATM 258 H UNK 0 4.990 0.825 5.666 0.00 0.00 H+0 HETATM 259 H UNK 0 7.170 0.319 4.659 0.00 0.00 H+0 HETATM 260 H UNK 0 6.684 0.063 6.840 0.00 0.00 H+0 HETATM 261 H UNK 0 7.668 -1.327 6.420 0.00 0.00 H+0 HETATM 262 H UNK 0 5.500 -2.747 6.643 0.00 0.00 H+0 HETATM 263 H UNK 0 5.911 -1.754 8.031 0.00 0.00 H+0 HETATM 264 H UNK 0 3.496 -1.636 6.862 0.00 0.00 H+0 HETATM 265 H UNK 0 4.236 -0.328 7.753 0.00 0.00 H+0 HETATM 266 H UNK 0 5.828 -3.229 2.947 0.00 0.00 H+0 HETATM 267 H UNK 0 7.483 -3.533 5.470 0.00 0.00 H+0 HETATM 268 H UNK 0 8.909 -3.963 3.469 0.00 0.00 H+0 HETATM 269 H UNK 0 7.630 -5.072 2.891 0.00 0.00 H+0 HETATM 270 H UNK 0 8.763 -6.503 4.225 0.00 0.00 H+0 HETATM 271 H UNK 0 4.094 -4.935 5.750 0.00 0.00 H+0 HETATM 272 H UNK 0 4.187 -4.901 2.713 0.00 0.00 H+0 HETATM 273 H UNK 0 2.740 -6.670 4.770 0.00 0.00 H+0 HETATM 274 H UNK 0 4.039 -7.194 3.700 0.00 0.00 H+0 HETATM 275 H UNK 0 0.408 -6.379 3.824 0.00 0.00 H+0 HETATM 276 H UNK 0 -1.122 -7.013 2.034 0.00 0.00 H+0 HETATM 277 H UNK 0 -0.289 -7.832 -0.106 0.00 0.00 H+0 HETATM 278 H UNK 0 2.111 -8.018 -0.468 0.00 0.00 H+0 HETATM 279 H UNK 0 3.710 -7.414 1.231 0.00 0.00 H+0 HETATM 280 H UNK 0 0.600 -2.085 2.768 0.00 0.00 H+0 HETATM 281 H UNK 0 1.453 -4.516 1.129 0.00 0.00 H+0 HETATM 282 H UNK 0 -0.065 -4.106 2.124 0.00 0.00 H+0 HETATM 283 H UNK 0 0.246 -3.228 0.623 0.00 0.00 H+0 CONECT 1 2 136 137 138 CONECT 2 1 3 139 CONECT 3 2 4 98 CONECT 4 3 5 140 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 12 141 CONECT 8 7 9 142 143 CONECT 9 8 10 11 144 CONECT 10 9 145 146 147 CONECT 11 9 148 149 150 CONECT 12 7 13 151 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 152 CONECT 16 15 153 154 155 CONECT 17 15 18 156 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 95 157 CONECT 21 20 22 158 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 26 159 CONECT 25 24 160 161 162 CONECT 26 24 27 163 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 32 164 CONECT 30 29 31 165 166 CONECT 31 30 167 CONECT 32 29 33 168 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 92 169 CONECT 36 35 37 170 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 171 CONECT 40 39 172 173 174 CONECT 41 39 42 175 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 46 176 CONECT 45 44 177 178 179 CONECT 46 44 47 180 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 51 181 CONECT 50 49 182 183 184 CONECT 51 49 52 185 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 89 186 CONECT 55 54 56 187 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 85 188 CONECT 59 58 60 189 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 66 190 CONECT 63 62 64 191 192 CONECT 64 63 65 193 194 CONECT 65 64 66 195 196 CONECT 66 65 67 62 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 72 CONECT 70 69 71 197 CONECT 71 70 198 199 200 CONECT 72 69 73 201 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 202 203 CONECT 76 75 77 78 204 CONECT 77 76 205 CONECT 78 76 79 206 207 CONECT 79 78 80 208 209 CONECT 80 79 81 210 211 CONECT 81 80 82 212 213 CONECT 82 81 83 214 215 CONECT 83 82 84 216 217 CONECT 84 83 218 219 220 CONECT 85 58 86 87 221 CONECT 86 85 222 223 224 CONECT 87 85 88 225 226 CONECT 88 87 227 228 229 CONECT 89 54 90 91 230 CONECT 90 89 231 232 233 CONECT 91 89 234 235 236 CONECT 92 35 93 94 237 CONECT 93 92 238 239 240 CONECT 94 92 241 242 243 CONECT 95 20 96 97 244 CONECT 96 95 245 246 247 CONECT 97 95 248 249 250 CONECT 98 3 99 100 CONECT 99 98 CONECT 100 98 101 251 CONECT 101 100 102 134 252 CONECT 102 101 103 104 CONECT 103 102 CONECT 104 102 105 253 CONECT 105 104 106 107 254 CONECT 106 105 255 256 257 CONECT 107 105 108 109 CONECT 108 107 CONECT 109 107 110 258 CONECT 110 109 111 114 259 CONECT 111 110 112 260 261 CONECT 112 111 113 262 263 CONECT 113 112 264 265 CONECT 114 110 115 116 CONECT 115 114 CONECT 116 114 117 266 CONECT 117 116 118 120 267 CONECT 118 117 119 268 269 CONECT 119 118 270 CONECT 120 117 121 122 CONECT 121 120 CONECT 122 120 123 271 CONECT 123 122 124 131 272 CONECT 124 123 125 273 274 CONECT 125 124 126 130 CONECT 126 125 127 275 CONECT 127 126 128 276 CONECT 128 127 129 277 CONECT 129 128 130 278 CONECT 130 129 125 279 CONECT 131 123 132 133 CONECT 132 131 CONECT 133 131 134 CONECT 134 133 135 101 280 CONECT 135 134 281 282 283 CONECT 136 1 CONECT 137 1 CONECT 138 1 CONECT 139 2 CONECT 140 4 CONECT 141 7 CONECT 142 8 CONECT 143 8 CONECT 144 9 CONECT 145 10 CONECT 146 10 CONECT 147 10 CONECT 148 11 CONECT 149 11 CONECT 150 11 CONECT 151 12 CONECT 152 15 CONECT 153 16 CONECT 154 16 CONECT 155 16 CONECT 156 17 CONECT 157 20 CONECT 158 21 CONECT 159 24 CONECT 160 25 CONECT 161 25 CONECT 162 25 CONECT 163 26 CONECT 164 29 CONECT 165 30 CONECT 166 30 CONECT 167 31 CONECT 168 32 CONECT 169 35 CONECT 170 36 CONECT 171 39 CONECT 172 40 CONECT 173 40 CONECT 174 40 CONECT 175 41 CONECT 176 44 CONECT 177 45 CONECT 178 45 CONECT 179 45 CONECT 180 46 CONECT 181 49 CONECT 182 50 CONECT 183 50 CONECT 184 50 CONECT 185 51 CONECT 186 54 CONECT 187 55 CONECT 188 58 CONECT 189 59 CONECT 190 62 CONECT 191 63 CONECT 192 63 CONECT 193 64 CONECT 194 64 CONECT 195 65 CONECT 196 65 CONECT 197 70 CONECT 198 71 CONECT 199 71 CONECT 200 71 CONECT 201 72 CONECT 202 75 CONECT 203 75 CONECT 204 76 CONECT 205 77 CONECT 206 78 CONECT 207 78 CONECT 208 79 CONECT 209 79 CONECT 210 80 CONECT 211 80 CONECT 212 81 CONECT 213 81 CONECT 214 82 CONECT 215 82 CONECT 216 83 CONECT 217 83 CONECT 218 84 CONECT 219 84 CONECT 220 84 CONECT 221 85 CONECT 222 86 CONECT 223 86 CONECT 224 86 CONECT 225 87 CONECT 226 87 CONECT 227 88 CONECT 228 88 CONECT 229 88 CONECT 230 89 CONECT 231 90 CONECT 232 90 CONECT 233 90 CONECT 234 91 CONECT 235 91 CONECT 236 91 CONECT 237 92 CONECT 238 93 CONECT 239 93 CONECT 240 93 CONECT 241 94 CONECT 242 94 CONECT 243 94 CONECT 244 95 CONECT 245 96 CONECT 246 96 CONECT 247 96 CONECT 248 97 CONECT 249 97 CONECT 250 97 CONECT 251 100 CONECT 252 101 CONECT 253 104 CONECT 254 105 CONECT 255 106 CONECT 256 106 CONECT 257 106 CONECT 258 109 CONECT 259 110 CONECT 260 111 CONECT 261 111 CONECT 262 112 CONECT 263 112 CONECT 264 113 CONECT 265 113 CONECT 266 116 CONECT 267 117 CONECT 268 118 CONECT 269 118 CONECT 270 119 CONECT 271 122 CONECT 272 123 CONECT 273 124 CONECT 274 124 CONECT 275 126 CONECT 276 127 CONECT 277 128 CONECT 278 129 CONECT 279 130 CONECT 280 134 CONECT 281 135 CONECT 282 135 CONECT 283 135 MASTER 0 0 0 0 0 0 0 0 283 0 570 0 END SMILES for NP0017822 (Jessenipeptin)[H]OC([H])([H])[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])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([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])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[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)N([H])C(=C(\[H])C([H])([H])[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(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])O[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0017822 (Jessenipeptin)InChI=1S/C91H148N20O24/c1-21-25-26-27-31-35-58(114)42-67(115)99-60(24-4)90(133)111-39-32-36-66(111)84(127)109-71(49(13)22-2)88(131)108-69(47(9)10)86(129)96-51(15)74(117)93-50(14)73(116)94-54(18)77(120)107-70(48(11)12)87(130)105-64(43-112)82(125)95-55(19)78(121)106-68(46(7)8)85(128)97-53(17)76(119)102-62(40-45(5)6)81(124)100-59(23-3)79(122)110-72-56(20)135-91(134)63(41-57-33-29-28-30-34-57)103-83(126)65(44-113)104-80(123)61(37-38-92)101-75(118)52(16)98-89(72)132/h23-24,28-30,33-34,45-56,58,61-66,68-72,112-114H,21-22,25-27,31-32,35-44,92H2,1-20H3,(H,93,117)(H,94,116)(H,95,125)(H,96,129)(H,97,128)(H,98,132)(H,99,115)(H,100,124)(H,101,118)(H,102,119)(H,103,126)(H,104,123)(H,105,130)(H,106,121)(H,107,120)(H,108,131)(H,109,127)(H,110,122)/b59-23-,60-24-/t49-,50-,51-,52+,53-,54+,55-,56-,58-,61+,62-,63+,64-,65-,66-,68-,69-,70-,71-,72-/m1/s1 3D Structure for NP0017822 (Jessenipeptin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C91H148N20O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1906.3010 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1905.09754 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R)-N-[(2Z)-1-[(2R)-2-{[(1R,2R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9S,12S,15R,16R)-9-(2-aminoethyl)-3-benzyl-6-(hydroxymethyl)-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxydecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R)-N-[(2Z)-1-[(2R)-2-{[(1R,2R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9S,12S,15R,16R)-9-(2-aminoethyl)-3-benzyl-6-(hydroxymethyl)-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxydecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCC[C@@H](O)CC(=O)N\C(=C/C)C(=O)N1CCC[C@@H]1C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N\C(=C/C)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CO)NC(=O)[C@H](CCN)NC(=O)[C@H](C)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C91H148N20O24/c1-21-25-26-27-31-35-58(114)42-67(115)99-60(24-4)90(133)111-39-32-36-66(111)84(127)109-71(49(13)22-2)88(131)108-69(47(9)10)86(129)96-51(15)74(117)93-50(14)73(116)94-54(18)77(120)107-70(48(11)12)87(130)105-64(43-112)82(125)95-55(19)78(121)106-68(46(7)8)85(128)97-53(17)76(119)102-62(40-45(5)6)81(124)100-59(23-3)79(122)110-72-56(20)135-91(134)63(41-57-33-29-28-30-34-57)103-83(126)65(44-113)104-80(123)61(37-38-92)101-75(118)52(16)98-89(72)132/h23-24,28-30,33-34,45-56,58,61-66,68-72,112-114H,21-22,25-27,31-32,35-44,92H2,1-20H3,(H,93,117)(H,94,116)(H,95,125)(H,96,129)(H,97,128)(H,98,132)(H,99,115)(H,100,124)(H,101,118)(H,102,119)(H,103,126)(H,104,123)(H,105,130)(H,106,121)(H,107,120)(H,108,131)(H,109,127)(H,110,122)/b59-23-,60-24-/t49-,50-,51-,52+,53-,54+,55-,56-,58-,61+,62-,63+,64-,65-,66-,68-,69-,70-,71-,72-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RCRYELMDBHQIMX-JRGFPVMHSA-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 | NPA024767 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 145720625 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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