Showing NP-Card for Selethramide (NP0331836)
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2023-09-20 20:01:51 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-04-19 09:53:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0331836 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Selethramide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0331836 (Selethramide)
Mrv2104 09202320012D
135135 0 0 1 0 999 V2000
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M END
3D SDF for NP0331836 (Selethramide)
Mrv2104 09202320012D
135135 0 0 1 0 999 V2000
-6.7094 -21.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.9581 -22.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4063 -23.5410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1699 -23.8533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8222 -23.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5858 -23.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2381 -23.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6971 -24.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2813 -24.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6290 -25.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0449 -24.9830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.1562 -25.8005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9198 -26.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5721 -25.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5039 -26.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6153 -27.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7403 -25.9933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0881 -26.4985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1994 -27.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5471 -27.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6584 -28.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7835 -27.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3245 -26.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6722 -26.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2131 -25.3687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4495 -25.0564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7972 -25.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0336 -25.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3814 -25.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9223 -24.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3382 -24.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9905 -23.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5746 -23.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4633 -23.1092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9441 -23.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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118123 1 0 0 0 0
123124 2 0 0 0 0
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126125 1 0 0 0 0
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128129 1 0 0 0 0
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126131 1 0 0 0 0
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134135 1 6 0 0 0
M END
> <DATABASE_ID>
NP0331836
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)C[C@@H](C)O)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C89H158N18O28/c1-41(2)23-53(72(117)93-60(30-48(15)16)80(125)104-69(40-114)87(132)107-71-52(22)135-89(134)62(32-50(19)20)100-76(121)56(26-44(7)8)98-83(128)65(36-110)102-78(123)59(29-47(13)14)94-75(120)61(31-49(17)18)99-88(71)133)95-82(127)64(35-109)101-77(122)57(27-45(9)10)91-74(119)55(25-43(5)6)97-85(130)67(38-112)106-86(131)68(39-113)103-79(124)58(28-46(11)12)92-73(118)54(24-42(3)4)96-84(129)66(37-111)105-81(126)63(34-108)90-70(116)33-51(21)115/h41-69,71,108-115H,23-40H2,1-22H3,(H,90,116)(H,91,119)(H,92,118)(H,93,117)(H,94,120)(H,95,127)(H,96,129)(H,97,130)(H,98,128)(H,99,133)(H,100,121)(H,101,122)(H,102,123)(H,103,124)(H,104,125)(H,105,126)(H,106,131)(H,107,132)/t51-,52?,53+,54-,55-,56+,57+,58+,59+,60+,61?,62+,63-,64-,65-,66-,67+,68-,69-,71?/m1/s1
> <INCHI_KEY>
KSNRPUCSERMQFC-LUJSQDRLSA-N
> <FORMULA>
C89H158N18O28
> <MOLECULAR_WEIGHT>
1928.341
> <EXACT_MASS>
1927.14929652
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
293
> <JCHEM_AVERAGE_POLARIZABILITY>
203.17285257284902
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1R)-2-hydroxy-1-{[(1S)-2-hydroxy-1-{[(1R)-1-{[(1S)-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1S)-1-{[(1R)-2-hydroxy-1-{[(3S,6S,9R,12S,15S,18R,19R)-9-(hydroxymethyl)-19-methyl-3,6,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}ethyl]-2-[(2R)-2-[(2R)-3-hydroxy-2-[(2R)-3-hydroxy-2-[(3R)-3-hydroxybutanamido]propanamido]propanamido]-4-methylpentanamido]-4-methylpentanamide
> <JCHEM_LOGP>
-4.797479972000001
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.416606497305374
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.065331775084395
> <JCHEM_POLAR_SURFACE_AREA>
711.9399999999999
> <JCHEM_REFRACTIVITY>
484.8294999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1R)-2-hydroxy-1-{[(1S)-2-hydroxy-1-{[(1R)-1-{[(1S)-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1S)-1-{[(1R)-2-hydroxy-1-{[(3S,6S,9R,12S,15S,18R,19R)-9-(hydroxymethyl)-19-methyl-3,6,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}ethyl]-2-[(2R)-2-[(2R)-3-hydroxy-2-[(2R)-3-hydroxy-2-[(3R)-3-hydroxybutanamido]propanamido]propanamido]-4-methylpentanamido]-4-methylpentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0331836 (Selethramide)HEADER PROTEIN 20-SEP-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-SEP-23 0 HETATM 1 C UNK 0 -12.524 -39.738 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -13.858 -38.968 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -13.858 -37.428 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -15.192 -39.738 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -15.192 -41.278 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 -16.525 -42.048 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 -17.859 -41.278 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -17.859 -39.738 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -19.193 -42.048 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -19.193 -43.588 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -17.859 -44.358 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -16.525 -43.588 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -17.859 -45.898 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 -20.526 -41.278 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 -21.860 -42.048 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -21.860 -43.588 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -23.194 -41.278 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -23.194 -39.738 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -24.527 -38.968 0.000 0.00 0.00 O+0 HETATM 20 N UNK 0 -24.527 -42.048 0.000 0.00 0.00 N+0 HETATM 21 C UNK 0 -25.861 -41.278 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -25.861 -39.738 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -27.195 -42.048 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -27.195 -43.588 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -25.861 -44.358 0.000 0.00 0.00 O+0 HETATM 26 N UNK 0 -28.528 -41.278 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 -29.862 -42.048 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -29.862 -43.588 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -31.196 -41.278 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -32.529 -42.048 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -32.529 -43.588 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -33.863 -41.278 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -13.858 -42.048 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -13.858 -43.588 0.000 0.00 0.00 O+0 HETATM 35 N UNK 0 -12.524 -41.278 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 -11.191 -42.048 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -11.191 -43.588 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -9.857 -44.358 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -9.857 -41.278 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -9.857 -39.738 0.000 0.00 0.00 O+0 HETATM 41 N UNK 0 -8.523 -42.048 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 -7.189 -41.278 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.189 -39.738 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.856 -38.968 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -5.856 -42.048 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.856 -43.588 0.000 0.00 0.00 O+0 HETATM 47 N UNK 0 -4.522 -41.278 0.000 0.00 0.00 N+0 HETATM 48 C UNK 0 -3.188 -42.048 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.188 -43.588 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.855 -44.358 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.521 -43.588 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.855 -45.898 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.855 -41.278 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.855 -39.738 0.000 0.00 0.00 O+0 HETATM 55 N UNK 0 -0.521 -42.048 0.000 0.00 0.00 N+0 HETATM 56 C UNK 0 0.813 -41.278 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 0.813 -39.738 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 2.146 -38.968 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 2.146 -37.428 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 3.480 -39.738 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 2.146 -42.048 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 2.146 -43.588 0.000 0.00 0.00 O+0 HETATM 63 N UNK 0 3.480 -41.278 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 4.814 -42.048 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 4.814 -43.588 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 6.147 -44.358 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 6.147 -41.278 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 6.147 -39.738 0.000 0.00 0.00 O+0 HETATM 69 N UNK 0 7.481 -42.048 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 8.815 -41.278 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 8.815 -39.738 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 10.148 -38.968 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 10.148 -37.428 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 11.482 -39.738 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 10.148 -42.048 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 10.148 -43.588 0.000 0.00 0.00 O+0 HETATM 77 N UNK 0 11.482 -41.278 0.000 0.00 0.00 N+0 HETATM 78 C UNK 0 12.816 -42.048 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 12.816 -43.588 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 14.149 -44.358 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 15.483 -43.588 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 14.149 -45.898 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 14.149 -41.278 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 14.149 -39.738 0.000 0.00 0.00 O+0 HETATM 85 N UNK 0 15.483 -42.048 0.000 0.00 0.00 N+0 HETATM 86 C UNK 0 16.817 -41.278 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 16.817 -39.738 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 15.483 -38.968 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 18.150 -42.048 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 18.150 -43.588 0.000 0.00 0.00 O+0 HETATM 91 N UNK 0 19.484 -41.278 0.000 0.00 0.00 N+0 HETATM 92 C UNK 0 20.818 -42.048 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 21.092 -40.533 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 20.027 -39.421 0.000 0.00 0.00 O+0 HETATM 95 N UNK 0 22.618 -40.325 0.000 0.00 0.00 N+0 HETATM 96 C UNK 0 23.287 -41.712 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 24.366 -40.614 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 23.954 -39.130 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 22.463 -38.744 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 25.033 -38.031 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 24.817 -42.417 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 26.055 -41.501 0.000 0.00 0.00 O+0 HETATM 103 N UNK 0 25.025 -43.943 0.000 0.00 0.00 N+0 HETATM 104 C UNK 0 26.451 -44.526 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 27.668 -43.583 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 29.094 -44.166 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 30.311 -43.223 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 29.301 -45.692 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 26.658 -46.052 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 25.441 -46.995 0.000 0.00 0.00 O+0 HETATM 111 N UNK 0 28.084 -46.635 0.000 0.00 0.00 N+0 HETATM 112 C UNK 0 28.292 -48.161 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 29.717 -48.744 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 30.935 -47.801 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 27.074 -49.104 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 27.282 -50.630 0.000 0.00 0.00 O+0 HETATM 117 N UNK 0 25.649 -48.521 0.000 0.00 0.00 N+0 HETATM 118 C UNK 0 24.431 -49.464 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 24.639 -50.990 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 23.421 -51.933 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 23.629 -53.459 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 21.996 -51.350 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 23.006 -48.881 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 21.788 -49.824 0.000 0.00 0.00 O+0 HETATM 125 N UNK 0 22.798 -47.355 0.000 0.00 0.00 N+0 HETATM 126 C UNK 0 21.372 -46.772 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 20.155 -47.715 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 18.729 -47.132 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 17.512 -48.075 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 18.522 -45.606 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 21.165 -45.246 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 22.382 -44.303 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 19.739 -44.663 0.000 0.00 0.00 O+0 HETATM 134 C UNK 0 19.531 -43.137 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 18.562 -44.334 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 33 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 CONECT 14 9 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 20 CONECT 18 17 19 CONECT 19 18 CONECT 20 17 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 26 CONECT 24 23 25 CONECT 25 24 CONECT 26 23 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 5 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 39 CONECT 37 36 38 CONECT 38 37 CONECT 39 36 40 41 CONECT 40 39 CONECT 41 39 42 CONECT 42 41 43 45 CONECT 43 42 44 CONECT 44 43 CONECT 45 42 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 53 CONECT 49 48 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 CONECT 53 48 54 55 CONECT 54 53 CONECT 55 53 56 CONECT 56 55 57 61 CONECT 57 56 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 CONECT 61 56 62 63 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 65 67 CONECT 65 64 66 CONECT 66 65 CONECT 67 64 68 69 CONECT 68 67 CONECT 69 67 70 CONECT 70 69 71 75 CONECT 71 70 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 CONECT 75 70 76 77 CONECT 76 75 CONECT 77 75 78 CONECT 78 77 79 83 CONECT 79 78 80 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 CONECT 83 78 84 85 CONECT 84 83 CONECT 85 83 86 CONECT 86 85 87 89 CONECT 87 86 88 CONECT 88 87 CONECT 89 86 90 91 CONECT 90 89 CONECT 91 89 92 CONECT 92 91 93 134 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 CONECT 96 95 97 101 CONECT 97 96 98 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 CONECT 101 96 102 103 CONECT 102 101 CONECT 103 101 104 CONECT 104 103 105 109 CONECT 105 104 106 CONECT 106 105 107 108 CONECT 107 106 CONECT 108 106 CONECT 109 104 110 111 CONECT 110 109 CONECT 111 109 112 CONECT 112 111 113 115 CONECT 113 112 114 CONECT 114 113 CONECT 115 112 116 117 CONECT 116 115 CONECT 117 115 118 CONECT 118 117 119 123 CONECT 119 118 120 CONECT 120 119 121 122 CONECT 121 120 CONECT 122 120 CONECT 123 118 124 125 CONECT 124 123 CONECT 125 123 126 CONECT 126 125 127 131 CONECT 127 126 128 CONECT 128 127 129 130 CONECT 129 128 CONECT 130 128 CONECT 131 126 132 133 CONECT 132 131 CONECT 133 131 134 CONECT 134 133 92 135 CONECT 135 134 MASTER 0 0 0 0 0 0 0 0 135 0 270 0 END SMILES for NP0331836 (Selethramide)CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)C[C@@H](C)O)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O INCHI for NP0331836 (Selethramide)InChI=1S/C89H158N18O28/c1-41(2)23-53(72(117)93-60(30-48(15)16)80(125)104-69(40-114)87(132)107-71-52(22)135-89(134)62(32-50(19)20)100-76(121)56(26-44(7)8)98-83(128)65(36-110)102-78(123)59(29-47(13)14)94-75(120)61(31-49(17)18)99-88(71)133)95-82(127)64(35-109)101-77(122)57(27-45(9)10)91-74(119)55(25-43(5)6)97-85(130)67(38-112)106-86(131)68(39-113)103-79(124)58(28-46(11)12)92-73(118)54(24-42(3)4)96-84(129)66(37-111)105-81(126)63(34-108)90-70(116)33-51(21)115/h41-69,71,108-115H,23-40H2,1-22H3,(H,90,116)(H,91,119)(H,92,118)(H,93,117)(H,94,120)(H,95,127)(H,96,129)(H,97,130)(H,98,128)(H,99,133)(H,100,121)(H,101,122)(H,102,123)(H,103,124)(H,104,125)(H,105,126)(H,106,131)(H,107,132)/t51-,52?,53+,54-,55-,56+,57+,58+,59+,60+,61?,62+,63-,64-,65-,66-,67+,68-,69-,71?/m1/s1 3D Structure for NP0331836 (Selethramide) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C89H158N18O28 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1928.3410 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1927.14930 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1R)-2-hydroxy-1-{[(1S)-2-hydroxy-1-{[(1R)-1-{[(1S)-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1S)-1-{[(1R)-2-hydroxy-1-{[(3S,6S,9R,12S,15S,18R,19R)-9-(hydroxymethyl)-19-methyl-3,6,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}ethyl]-2-[(2R)-2-[(2R)-3-hydroxy-2-[(2R)-3-hydroxy-2-[(3R)-3-hydroxybutanamido]propanamido]propanamido]-4-methylpentanamido]-4-methylpentanamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1R)-2-hydroxy-1-{[(1S)-2-hydroxy-1-{[(1R)-1-{[(1S)-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1S)-1-{[(1R)-2-hydroxy-1-{[(3S,6S,9R,12S,15S,18R,19R)-9-(hydroxymethyl)-19-methyl-3,6,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}ethyl]-2-[(2R)-2-[(2R)-3-hydroxy-2-[(2R)-3-hydroxy-2-[(3R)-3-hydroxybutanamido]propanamido]propanamido]-4-methylpentanamido]-4-methylpentanamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)C[C@@H](C)O)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C89H158N18O28/c1-41(2)23-53(72(117)93-60(30-48(15)16)80(125)104-69(40-114)87(132)107-71-52(22)135-89(134)62(32-50(19)20)100-76(121)56(26-44(7)8)98-83(128)65(36-110)102-78(123)59(29-47(13)14)94-75(120)61(31-49(17)18)99-88(71)133)95-82(127)64(35-109)101-77(122)57(27-45(9)10)91-74(119)55(25-43(5)6)97-85(130)67(38-112)106-86(131)68(39-113)103-79(124)58(28-46(11)12)92-73(118)54(24-42(3)4)96-84(129)66(37-111)105-81(126)63(34-108)90-70(116)33-51(21)115/h41-69,71,108-115H,23-40H2,1-22H3,(H,90,116)(H,91,119)(H,92,118)(H,93,117)(H,94,120)(H,95,127)(H,96,129)(H,97,130)(H,98,128)(H,99,133)(H,100,121)(H,101,122)(H,102,123)(H,103,124)(H,104,125)(H,105,126)(H,106,131)(H,107,132)/t51-,52?,53+,54-,55-,56+,57+,58+,59+,60+,61?,62+,63-,64-,65-,66-,67+,68-,69-,71?/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KSNRPUCSERMQFC-LUJSQDRLSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
