Showing NP-Card for Largamide E (NP0006527)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:31:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:55:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006527 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Largamide E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Largamide E belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Largamide E is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Largamide E is found in Oscillatoria sp. Based on a literature review very few articles have been published on largamide E. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006527 (Largamide E)
Mrv1652307012119053D
165168 0 0 0 0 999 V2000
-2.8591 -5.3451 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2857 -5.6745 -0.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.9340 -4.8786 0.9507 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8162 -3.3499 0.7833 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4293 -2.9810 0.7844 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5929 -2.3158 1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 -3.1082 2.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2128 -0.9072 1.8640 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6646 -0.3995 0.8008 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0546 -0.6185 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4818 -1.2952 1.8314 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0474 -0.1864 -0.1634 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3205 -0.7898 0.1494 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5729 -0.1747 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6745 1.0290 -0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7732 -0.9530 0.4713 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5726 -1.4229 1.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.3722 3.5026 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.9325 5.2630 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9998 4.5131 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2870 5.0190 0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7477 3.2625 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4346 2.7657 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0688 1.8301 1.1334 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.8602 2.4517 2.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2265 0.8397 3.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.9122 4.1055 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4964 -0.0238 3.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0692 1.8682 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3320 1.4604 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2017 2.1224 2.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3125 2.5553 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0006527 (Largamide E)
RDKit 3D
165168 0 0 0 0 0 0 0 0999 V2000
-2.8591 -5.3451 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2857 -5.6745 -0.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8144 -5.7891 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9340 -4.8786 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8162 -3.3499 0.7833 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4293 -2.9810 0.7844 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5929 -2.3158 1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 -3.1082 2.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2128 -0.9072 1.8640 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6646 -0.3995 0.8008 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0546 -0.6185 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4818 -1.2952 1.8314 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0474 -0.1864 -0.1634 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3205 -0.7898 0.1494 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5729 -0.1747 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6745 1.0290 -0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7732 -0.9530 0.4713 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5726 -1.4229 1.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9985 -0.2171 0.3315 N 0 0 0 0 0 0 0 0 0 0 0 0
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13.9998 4.5131 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0006527 (Largamide E)
Mrv1652307012119053D
165168 0 0 0 0 999 V2000
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3.8422 0.9138 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3320 1.4604 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
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25110 1 0 0 0 0
27111 1 0 0 0 0
28112 1 0 0 0 0
30113 1 0 0 0 0
31114 1 0 0 0 0
32115 1 0 0 0 0
33116 1 0 0 0 0
36117 1 6 0 0 0
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38119 1 0 0 0 0
38120 1 0 0 0 0
39121 1 0 0 0 0
40122 1 6 0 0 0
41123 1 0 0 0 0
41124 1 0 0 0 0
41125 1 0 0 0 0
42126 1 0 0 0 0
42127 1 0 0 0 0
42128 1 0 0 0 0
43129 1 1 0 0 0
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77160 1 0 0 0 0
78161 1 0 0 0 0
78162 1 0 0 0 0
79163 1 6 0 0 0
80164 1 0 0 0 0
81165 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006527
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])O[H])C(=O)N([H])[C@]([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@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C(Cl)=C1[H])[C@@]([H])(O[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])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H82ClN9O17/c1-26(2)22-38-49(75)60-37-19-21-42(72)66(54(37)80)46(30(8)68)55(81)65(10)39(24-33-16-20-40(70)35(57)23-33)50(76)63-44(28(5)6)56(82)83-31(9)45(53(79)61-38)64-52(78)43(27(3)4)62-47(73)29(7)58-48(74)36(59-51(77)41(71)25-67)13-11-12-32-14-17-34(69)18-15-32/h14-18,20,23,26-31,36-39,41-46,67-72H,11-13,19,21-22,24-25H2,1-10H3,(H,58,74)(H,59,77)(H,60,75)(H,61,79)(H,62,73)(H,63,76)(H,64,78)/t29-,30-,31+,36-,37-,38-,39-,41+,42+,43-,44-,45-,46-/m0/s1
> <INCHI_KEY>
DDRDKAKGHUYAPS-NCLDEZEWSA-N
> <FORMULA>
C56H82ClN9O17
> <MOLECULAR_WEIGHT>
1188.77
> <EXACT_MASS>
1187.5517199
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
124.53423725063739
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-{[(1S)-1-{[(8S,11R,12S,15S,18S,21R)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]-2-[(2R)-2,3-dihydroxypropanamido]-5-(4-hydroxyphenyl)pentanamide
> <ALOGPS_LOGP>
1.93
> <JCHEM_LOGP>
0.18761171299999807
> <ALOGPS_LOGS>
-4.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.26902952725487
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.937053707372052
> <JCHEM_PKA_STRONGEST_BASIC>
-5.4408171449691
> <JCHEM_POLAR_SURFACE_AREA>
392.0
> <JCHEM_REFRACTIVITY>
297.0904000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.92e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S)-1-{[(1S)-1-{[(8S,11R,12S,15S,18S,21R)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-8-isopropyl-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]-2-[(2R)-2,3-dihydroxypropanamido]-5-(4-hydroxyphenyl)pentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006527 (Largamide E)
RDKit 3D
165168 0 0 0 0 0 0 0 0999 V2000
-2.8591 -5.3451 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2857 -5.6745 -0.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8144 -5.7891 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9340 -4.8786 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8162 -3.3499 0.7833 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4293 -2.9810 0.7844 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5929 -2.3158 1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 -3.1082 2.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2128 -0.9072 1.8640 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6646 -0.3995 0.8008 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0546 -0.6185 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4818 -1.2952 1.8314 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0474 -0.1864 -0.1634 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3205 -0.7898 0.1494 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5729 -0.1747 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6745 1.0290 -0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7732 -0.9530 0.4713 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5726 -1.4229 1.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9985 -0.2171 0.3315 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1087 -0.7208 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9292 -1.8895 -0.8847 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4022 -0.0836 -0.6023 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4068 1.1111 -1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6138 2.2865 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0164 2.9576 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3722 3.5026 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6479 4.7765 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9325 5.2630 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9998 4.5131 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2870 5.0190 0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7477 3.2625 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4346 2.7657 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2726 -1.0692 -1.2899 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5692 -1.3670 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9703 -0.7678 0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4693 -2.3468 -1.4600 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8291 -3.0686 -2.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1240 -3.1881 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1958 -3.9810 0.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6025 -0.6042 -1.5608 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4476 -2.1005 -1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6521 -0.1745 -2.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2857 0.0479 2.2564 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7759 1.4988 2.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3979 -0.0709 1.4892 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1725 0.6678 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2075 0.4079 -0.5405 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0688 1.8301 1.1334 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9810 1.3326 2.1724 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8602 2.4517 2.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2265 0.8397 3.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0355 2.7726 -1.0866 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.9122 4.1055 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1718 4.5503 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3345 5.2968 -1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2307 5.5863 -2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4315 6.5323 -3.5977 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.9953 5.1319 -1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0005 1.8116 -1.5438 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9722 1.6677 -3.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9520 1.0004 -0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1856 1.3507 -1.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0296 -0.1428 -0.0555 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8060 0.2664 1.1600 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3681 -0.9180 1.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8490 1.1207 0.8517 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9735 -1.0630 0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2257 -1.7177 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4037 -2.1579 2.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7808 -2.0180 0.5675 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9039 -3.1021 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6006 -1.3930 -2.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9668 -2.2512 1.7034 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6723 -2.7756 1.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0957 -2.7917 2.9931 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 -4.3270 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2818 -5.4025 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3267 -5.3939 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4998 -5.1528 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0063 -5.1553 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1761 -3.0735 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8791 -3.3304 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5272 -0.8710 2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2349 0.1309 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2357 0.9132 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2628 -1.8083 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8064 -1.9198 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7142 -2.1422 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3739 -0.5933 2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4720 -2.0148 2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0672 0.7120 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9321 0.1507 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0859 0.8247 -2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4870 1.4025 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6835 3.0314 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5334 2.0595 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9163 2.2455 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2417 3.7652 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8515 5.3842 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1668 6.2723 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6586 5.5262 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5758 2.6540 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3662 1.7663 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9227 -1.5487 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2622 -1.7466 -2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5359 -3.9689 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.6049 -2.5392 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6765 -4.4126 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6276 -0.1216 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0959 -2.6774 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7143 -2.4219 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3612 -2.3845 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2998 -0.4537 -3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5794 -0.7659 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8422 0.9138 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006527 (Largamide E)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -2.859 -5.345 -1.483 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.286 -5.675 -0.117 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.814 -5.789 -0.097 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.934 -4.879 0.951 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.816 -3.350 0.783 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.429 -2.981 0.784 0.00 0.00 N+0 HETATM 7 C UNK 0 -0.593 -2.316 1.669 0.00 0.00 C+0 HETATM 8 O UNK 0 0.026 -3.108 2.550 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.213 -0.907 1.864 0.00 0.00 C+0 HETATM 10 N UNK 0 0.665 -0.400 0.801 0.00 0.00 N+0 HETATM 11 C UNK 0 2.055 -0.619 0.816 0.00 0.00 C+0 HETATM 12 O UNK 0 2.482 -1.295 1.831 0.00 0.00 O+0 HETATM 13 C UNK 0 3.047 -0.186 -0.163 0.00 0.00 C+0 HETATM 14 N UNK 0 4.321 -0.790 0.149 0.00 0.00 N+0 HETATM 15 C UNK 0 5.573 -0.175 0.116 0.00 0.00 C+0 HETATM 16 O UNK 0 5.675 1.029 -0.217 0.00 0.00 O+0 HETATM 17 C UNK 0 6.773 -0.953 0.471 0.00 0.00 C+0 HETATM 18 C UNK 0 6.573 -1.423 1.915 0.00 0.00 C+0 HETATM 19 N UNK 0 7.999 -0.217 0.332 0.00 0.00 N+0 HETATM 20 C UNK 0 9.109 -0.721 -0.381 0.00 0.00 C+0 HETATM 21 O UNK 0 8.929 -1.890 -0.885 0.00 0.00 O+0 HETATM 22 C UNK 0 10.402 -0.084 -0.602 0.00 0.00 C+0 HETATM 23 C UNK 0 10.407 1.111 -1.494 0.00 0.00 C+0 HETATM 24 C UNK 0 9.614 2.287 -1.098 0.00 0.00 C+0 HETATM 25 C UNK 0 10.016 2.958 0.195 0.00 0.00 C+0 HETATM 26 C UNK 0 11.372 3.503 0.180 0.00 0.00 C+0 HETATM 27 C UNK 0 11.648 4.777 -0.281 0.00 0.00 C+0 HETATM 28 C UNK 0 12.932 5.263 -0.295 0.00 0.00 C+0 HETATM 29 C UNK 0 14.000 4.513 0.146 0.00 0.00 C+0 HETATM 30 O UNK 0 15.287 5.019 0.123 0.00 0.00 O+0 HETATM 31 C UNK 0 13.748 3.263 0.604 0.00 0.00 C+0 HETATM 32 C UNK 0 12.435 2.766 0.618 0.00 0.00 C+0 HETATM 33 N UNK 0 11.273 -1.069 -1.290 0.00 0.00 N+0 HETATM 34 C UNK 0 12.569 -1.367 -0.803 0.00 0.00 C+0 HETATM 35 O UNK 0 12.970 -0.768 0.233 0.00 0.00 O+0 HETATM 36 C UNK 0 13.469 -2.347 -1.460 0.00 0.00 C+0 HETATM 37 O UNK 0 12.829 -3.069 -2.453 0.00 0.00 O+0 HETATM 38 C UNK 0 14.124 -3.188 -0.404 0.00 0.00 C+0 HETATM 39 O UNK 0 13.196 -3.981 0.233 0.00 0.00 O+0 HETATM 40 C UNK 0 2.603 -0.604 -1.561 0.00 0.00 C+0 HETATM 41 C UNK 0 2.448 -2.100 -1.669 0.00 0.00 C+0 HETATM 42 C UNK 0 3.652 -0.175 -2.563 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.286 0.048 2.256 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.776 1.499 2.123 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.398 -0.071 1.489 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.172 0.668 0.724 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.208 0.408 -0.541 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.069 1.830 1.133 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.981 1.333 2.172 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.860 2.452 2.676 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.226 0.840 3.405 0.00 0.00 C+0 HETATM 52 N UNK 0 -4.611 2.350 -0.093 0.00 0.00 N+0 HETATM 53 C UNK 0 -5.668 2.209 -0.926 0.00 0.00 C+0 HETATM 54 O UNK 0 -5.500 1.342 -1.914 0.00 0.00 O+0 HETATM 55 C UNK 0 -7.035 2.773 -1.087 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.422 3.897 -0.240 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.798 4.374 -0.574 0.00 0.00 C+0 HETATM 58 C UNK 0 -9.912 4.106 0.162 0.00 0.00 C+0 HETATM 59 C UNK 0 -11.172 4.550 -0.212 0.00 0.00 C+0 HETATM 60 C UNK 0 -11.335 5.297 -1.369 0.00 0.00 C+0 HETATM 61 O UNK 0 -12.586 5.735 -1.737 0.00 0.00 O+0 HETATM 62 C UNK 0 -10.231 5.586 -2.131 0.00 0.00 C+0 HETATM 63 Cl UNK 0 -10.431 6.532 -3.598 0.00 0.00 Cl+0 HETATM 64 C UNK 0 -8.995 5.132 -1.737 0.00 0.00 C+0 HETATM 65 N UNK 0 -8.001 1.812 -1.544 0.00 0.00 N+0 HETATM 66 C UNK 0 -7.972 1.668 -3.061 0.00 0.00 C+0 HETATM 67 C UNK 0 -8.952 1.000 -0.968 0.00 0.00 C+0 HETATM 68 O UNK 0 -10.186 1.351 -1.355 0.00 0.00 O+0 HETATM 69 C UNK 0 -9.030 -0.143 -0.056 0.00 0.00 C+0 HETATM 70 C UNK 0 -9.806 0.266 1.160 0.00 0.00 C+0 HETATM 71 C UNK 0 -10.368 -0.918 1.912 0.00 0.00 C+0 HETATM 72 O UNK 0 -10.849 1.121 0.852 0.00 0.00 O+0 HETATM 73 N UNK 0 -7.973 -1.063 0.036 0.00 0.00 N+0 HETATM 74 C UNK 0 -7.226 -1.718 0.989 0.00 0.00 C+0 HETATM 75 O UNK 0 -7.404 -2.158 2.152 0.00 0.00 O+0 HETATM 76 C UNK 0 -5.781 -2.018 0.568 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.904 -3.102 -0.443 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.291 -3.005 -1.119 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.567 -1.505 -1.362 0.00 0.00 C+0 HETATM 80 O UNK 0 -8.601 -1.393 -2.240 0.00 0.00 O+0 HETATM 81 N UNK 0 -4.967 -2.251 1.703 0.00 0.00 N+0 HETATM 82 C UNK 0 -3.672 -2.776 1.837 0.00 0.00 C+0 HETATM 83 O UNK 0 -3.096 -2.792 2.993 0.00 0.00 O+0 HETATM 84 H UNK 0 -2.656 -4.327 -1.814 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.515 -6.053 -2.259 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.965 -5.504 -1.387 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.680 -6.751 0.056 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.538 -6.894 -0.071 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.282 -5.402 -0.996 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.327 -5.394 0.818 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.500 -5.153 1.942 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.006 -5.155 1.010 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.176 -3.074 -0.241 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.879 -3.330 -0.116 0.00 0.00 H+0 HETATM 95 H UNK 0 0.527 -0.871 2.771 0.00 0.00 H+0 HETATM 96 H UNK 0 0.235 0.131 0.030 0.00 0.00 H+0 HETATM 97 H UNK 0 3.236 0.913 -0.201 0.00 0.00 H+0 HETATM 98 H UNK 0 4.263 -1.808 0.430 0.00 0.00 H+0 HETATM 99 H UNK 0 6.806 -1.920 -0.112 0.00 0.00 H+0 HETATM 100 H UNK 0 5.714 -2.142 1.877 0.00 0.00 H+0 HETATM 101 H UNK 0 6.374 -0.593 2.597 0.00 0.00 H+0 HETATM 102 H UNK 0 7.472 -2.015 2.244 0.00 0.00 H+0 HETATM 103 H UNK 0 8.067 0.712 0.783 0.00 0.00 H+0 HETATM 104 H UNK 0 10.932 0.151 0.331 0.00 0.00 H+0 HETATM 105 H UNK 0 10.086 0.825 -2.531 0.00 0.00 H+0 HETATM 106 H UNK 0 11.487 1.403 -1.618 0.00 0.00 H+0 HETATM 107 H UNK 0 9.684 3.031 -1.943 0.00 0.00 H+0 HETATM 108 H UNK 0 8.533 2.059 -1.043 0.00 0.00 H+0 HETATM 109 H UNK 0 9.916 2.245 1.021 0.00 0.00 H+0 HETATM 110 H UNK 0 9.242 3.765 0.365 0.00 0.00 H+0 HETATM 111 H UNK 0 10.851 5.384 -0.628 0.00 0.00 H+0 HETATM 112 H UNK 0 13.167 6.272 -0.661 0.00 0.00 H+0 HETATM 113 H UNK 0 15.659 5.526 0.917 0.00 0.00 H+0 HETATM 114 H UNK 0 14.576 2.654 0.958 0.00 0.00 H+0 HETATM 115 H UNK 0 12.366 1.766 1.017 0.00 0.00 H+0 HETATM 116 H UNK 0 10.923 -1.549 -2.144 0.00 0.00 H+0 HETATM 117 H UNK 0 14.262 -1.747 -2.017 0.00 0.00 H+0 HETATM 118 H UNK 0 12.536 -3.969 -2.128 0.00 0.00 H+0 HETATM 119 H UNK 0 14.949 -3.768 -0.873 0.00 0.00 H+0 HETATM 120 H UNK 0 14.605 -2.539 0.383 0.00 0.00 H+0 HETATM 121 H UNK 0 13.677 -4.413 1.010 0.00 0.00 H+0 HETATM 122 H UNK 0 1.628 -0.122 -1.754 0.00 0.00 H+0 HETATM 123 H UNK 0 3.096 -2.677 -1.009 0.00 0.00 H+0 HETATM 124 H UNK 0 2.714 -2.422 -2.717 0.00 0.00 H+0 HETATM 125 H UNK 0 1.361 -2.385 -1.577 0.00 0.00 H+0 HETATM 126 H UNK 0 3.300 -0.454 -3.592 0.00 0.00 H+0 HETATM 127 H UNK 0 4.579 -0.766 -2.407 0.00 0.00 H+0 HETATM 128 H UNK 0 3.842 0.914 -2.560 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.496 -0.024 3.380 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.069 1.868 1.131 0.00 0.00 H+0 HETATM 131 H UNK 0 0.332 1.460 2.164 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.202 2.122 2.923 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.313 2.555 1.593 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.592 0.455 1.865 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.560 3.394 2.178 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.936 2.211 2.588 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.679 2.664 3.775 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.942 -0.208 3.307 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.902 0.937 4.298 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.387 1.530 3.613 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.851 3.094 -0.469 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.845 3.396 -2.112 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.466 3.702 0.851 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.742 4.759 -0.406 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.799 3.540 1.078 0.00 0.00 H+0 HETATM 146 H UNK 0 -12.046 4.334 0.371 0.00 0.00 H+0 HETATM 147 H UNK 0 -13.415 5.546 -1.208 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.160 5.380 -2.358 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.292 0.873 -3.358 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.558 2.610 -3.499 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.996 1.609 -3.455 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.841 -0.832 -0.581 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.110 0.796 1.861 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.999 -0.992 2.953 0.00 0.00 H+0 HETATM 155 H UNK 0 -11.465 -0.911 1.824 0.00 0.00 H+0 HETATM 156 H UNK 0 -10.016 -1.842 1.371 0.00 0.00 H+0 HETATM 157 H UNK 0 -11.627 0.964 1.448 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.409 -1.122 0.028 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.838 -4.124 -0.101 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.208 -2.984 -1.328 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.299 -3.548 -2.079 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.094 -3.371 -0.487 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.609 -1.090 -1.631 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.255 -1.310 -3.145 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.414 -1.981 2.644 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 4 87 CONECT 3 2 88 89 90 CONECT 4 2 5 91 92 CONECT 5 4 6 82 93 CONECT 6 5 7 94 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 43 95 CONECT 10 9 11 96 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 40 97 CONECT 14 13 15 98 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 99 CONECT 18 17 100 101 102 CONECT 19 17 20 103 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 33 104 CONECT 23 22 24 105 106 CONECT 24 23 25 107 108 CONECT 25 24 26 109 110 CONECT 26 25 27 32 CONECT 27 26 28 111 CONECT 28 27 29 112 CONECT 29 28 30 31 CONECT 30 29 113 CONECT 31 29 32 114 CONECT 32 31 26 115 CONECT 33 22 34 116 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 38 117 CONECT 37 36 118 CONECT 38 36 39 119 120 CONECT 39 38 121 CONECT 40 13 41 42 122 CONECT 41 40 123 124 125 CONECT 42 40 126 127 128 CONECT 43 9 44 45 129 CONECT 44 43 130 131 132 CONECT 45 43 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 52 133 CONECT 49 48 50 51 134 CONECT 50 49 135 136 137 CONECT 51 49 138 139 140 CONECT 52 48 53 141 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 65 142 CONECT 56 55 57 143 144 CONECT 57 56 58 64 CONECT 58 57 59 145 CONECT 59 58 60 146 CONECT 60 59 61 62 CONECT 61 60 147 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 57 148 CONECT 65 55 66 67 CONECT 66 65 149 150 151 CONECT 67 65 68 69 CONECT 68 67 CONECT 69 67 70 73 152 CONECT 70 69 71 72 153 CONECT 71 70 154 155 156 CONECT 72 70 157 CONECT 73 69 74 79 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 81 158 CONECT 77 76 78 159 160 CONECT 78 77 79 161 162 CONECT 79 78 80 73 163 CONECT 80 79 164 CONECT 81 76 82 165 CONECT 82 81 83 5 CONECT 83 82 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 2 CONECT 88 3 CONECT 89 3 CONECT 90 3 CONECT 91 4 CONECT 92 4 CONECT 93 5 CONECT 94 6 CONECT 95 9 CONECT 96 10 CONECT 97 13 CONECT 98 14 CONECT 99 17 CONECT 100 18 CONECT 101 18 CONECT 102 18 CONECT 103 19 CONECT 104 22 CONECT 105 23 CONECT 106 23 CONECT 107 24 CONECT 108 24 CONECT 109 25 CONECT 110 25 CONECT 111 27 CONECT 112 28 CONECT 113 30 CONECT 114 31 CONECT 115 32 CONECT 116 33 CONECT 117 36 CONECT 118 37 CONECT 119 38 CONECT 120 38 CONECT 121 39 CONECT 122 40 CONECT 123 41 CONECT 124 41 CONECT 125 41 CONECT 126 42 CONECT 127 42 CONECT 128 42 CONECT 129 43 CONECT 130 44 CONECT 131 44 CONECT 132 44 CONECT 133 48 CONECT 134 49 CONECT 135 50 CONECT 136 50 CONECT 137 50 CONECT 138 51 CONECT 139 51 CONECT 140 51 CONECT 141 52 CONECT 142 55 CONECT 143 56 CONECT 144 56 CONECT 145 58 CONECT 146 59 CONECT 147 61 CONECT 148 64 CONECT 149 66 CONECT 150 66 CONECT 151 66 CONECT 152 69 CONECT 153 70 CONECT 154 71 CONECT 155 71 CONECT 156 71 CONECT 157 72 CONECT 158 76 CONECT 159 77 CONECT 160 77 CONECT 161 78 CONECT 162 78 CONECT 163 79 CONECT 164 80 CONECT 165 81 MASTER 0 0 0 0 0 0 0 0 165 0 336 0 END SMILES for NP0006527 (Largamide E)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])O[H])C(=O)N([H])[C@]([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@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C(Cl)=C1[H])[C@@]([H])(O[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])[H])C([H])([H])[H] INCHI for NP0006527 (Largamide E)InChI=1S/C56H82ClN9O17/c1-26(2)22-38-49(75)60-37-19-21-42(72)66(54(37)80)46(30(8)68)55(81)65(10)39(24-33-16-20-40(70)35(57)23-33)50(76)63-44(28(5)6)56(82)83-31(9)45(53(79)61-38)64-52(78)43(27(3)4)62-47(73)29(7)58-48(74)36(59-51(77)41(71)25-67)13-11-12-32-14-17-34(69)18-15-32/h14-18,20,23,26-31,36-39,41-46,67-72H,11-13,19,21-22,24-25H2,1-10H3,(H,58,74)(H,59,77)(H,60,75)(H,61,79)(H,62,73)(H,63,76)(H,64,78)/t29-,30-,31+,36-,37-,38-,39-,41+,42+,43-,44-,45-,46-/m0/s1 3D Structure for NP0006527 (Largamide E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H82ClN9O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1188.7700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1187.55172 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1S)-1-{[(1S)-1-{[(8S,11R,12S,15S,18S,21R)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]-2-[(2R)-2,3-dihydroxypropanamido]-5-(4-hydroxyphenyl)pentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1S)-1-{[(1S)-1-{[(8S,11R,12S,15S,18S,21R)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-8-isopropyl-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]-2-[(2R)-2,3-dihydroxypropanamido]-5-(4-hydroxyphenyl)pentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCC2=CC=C(O)C=C2)NC(=O)[C@H](O)CO)C(C)C)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC(Cl)=C(O)C=C2)N(C)C(=O)[C@H]([C@H](C)O)N2[C@H](O)CC[C@H](NC1=O)C2=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H82ClN9O17/c1-26(2)22-38-49(75)60-37-19-21-42(72)66(54(37)80)46(30(8)68)55(81)65(10)39(24-33-16-20-40(70)35(57)23-33)50(76)63-44(28(5)6)56(82)83-31(9)45(53(79)61-38)64-52(78)43(27(3)4)62-47(73)29(7)58-48(74)36(59-51(77)41(71)25-67)13-11-12-32-14-17-34(69)18-15-32/h14-18,20,23,26-31,36-39,41-46,67-72H,11-13,19,21-22,24-25H2,1-10H3,(H,58,74)(H,59,77)(H,60,75)(H,61,79)(H,62,73)(H,63,76)(H,64,78)/t29-,30-,31+,36-,37-,38-,39-,41+,42+,43-,44-,45-,46-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DDRDKAKGHUYAPS-NCLDEZEWSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA003917 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00034571 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28533037 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 70678759 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 66550 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
