Showing NP-Card for Unguisin I (NP0331492)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2023-02-08 00:00:47 UTC | |||||||||||||||
Updated at | 2024-05-13 01:13:38 UTC | |||||||||||||||
NP-MRD ID | NP0331492 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Unguisin I | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331492 (Unguisin I)Mrv1652302082301002D 56 59 0 0 1 0 999 V2000 -0.4975 -4.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -4.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0653 -5.2867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 -4.7346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4853 -4.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 -3.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5842 -3.1110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 -2.4979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8392 -2.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 -1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 -1.1002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -0.3156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7970 -0.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 0.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 1.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 1.0821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 1.6952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3959 2.4798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1562 3.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 2.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 2.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5618 2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 2.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2647 3.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4578 3.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 2.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6661 1.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 0.7391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 0.5675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2800 1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 -0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.8302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 -1.6148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4928 -1.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 -2.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2628 -3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 -3.9058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 -3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 -2.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2468 -2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9613 -2.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9613 -3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2468 -4.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1338 -2.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 -3.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 -3.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -4.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -5.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 -2.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 -0.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 2.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 0.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -1.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 -3.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 19 28 1 1 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 6 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 40 45 1 0 0 0 0 35 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 2 50 1 0 0 0 0 46 51 2 0 0 0 0 33 52 2 0 0 0 0 29 53 2 0 0 0 0 17 54 2 0 0 0 0 10 55 2 0 0 0 0 6 56 2 0 0 0 0 M END 3D SDF for NP0331492 (Unguisin I)Mrv1652302082301002D 56 59 0 0 1 0 999 V2000 -0.4975 -4.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -4.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0653 -5.2867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 -4.7346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4853 -4.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 -3.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5842 -3.1110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 -2.4979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8392 -2.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 -1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 -1.1002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -0.3156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7970 -0.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 0.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 1.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 1.0821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 1.6952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3959 2.4798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1562 3.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 2.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 2.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5618 2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 2.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2647 3.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4578 3.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 2.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6661 1.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 0.7391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 0.5675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2800 1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 -0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.8302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 -1.6148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4928 -1.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 -2.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2628 -3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 -3.9058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 -3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 -2.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2468 -2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9613 -2.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9613 -3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2468 -4.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1338 -2.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 -3.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 -3.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -4.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -5.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 -2.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 -0.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 2.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 0.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -1.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 -3.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 19 28 1 1 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 6 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 40 45 1 0 0 0 0 35 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 2 50 1 0 0 0 0 46 51 2 0 0 0 0 33 52 2 0 0 0 0 29 53 2 0 0 0 0 17 54 2 0 0 0 0 10 55 2 0 0 0 0 6 56 2 0 0 0 0 M END > <DATABASE_ID> NP0331492 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@@]1(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCCNC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](C)NC1=O)[C@H](C)C1=CC=CC=C1 > <INCHI_IDENTIFIER> InChI=1S/C40H54N8O7/c1-22(2)19-31-39(54)48-34(23(3)27-13-8-7-9-14-27)40(55)45-26(6)37(52)47-32(20-28-21-42-30-16-11-10-15-29(28)30)38(53)41-18-12-17-33(49)43-24(4)35(50)44-25(5)36(51)46-31/h7-11,13-16,21-26,31-32,34,42H,12,17-20H2,1-6H3,(H,41,53)(H,43,49)(H,44,50)(H,45,55)(H,46,51)(H,47,52)(H,48,54)/t23-,24-,25-,26-,31+,32-,34-/m1/s1 > <INCHI_KEY> SILOBYSXIDJCKJ-IIJRNKKVSA-N > <FORMULA> C40H54N8O7 > <MOLECULAR_WEIGHT> 758.921 > <EXACT_MASS> 758.411546111 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 109 > <JCHEM_AVERAGE_POLARIZABILITY> 80.79870769609715 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R,6R,9R,12S,15R,18R)-3-[(1H-indol-3-yl)methyl]-6,15,18-trimethyl-12-(2-methylpropyl)-9-[(1R)-1-phenylethyl]-1,4,7,10,13,16,19-heptaazacyclotricosane-2,5,8,11,14,17,20-heptone > <JCHEM_LOGP> 1.2317744286666654 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.11605509297359 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.696983331003542 > <JCHEM_POLAR_SURFACE_AREA> 219.48999999999995 > <JCHEM_REFRACTIVITY> 204.51200000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (3R,6R,9R,12S,15R,18R)-3-(1H-indol-3-ylmethyl)-6,15,18-trimethyl-12-(2-methylpropyl)-9-[(1R)-1-phenylethyl]-1,4,7,10,13,16,19-heptaazacyclotricosane-2,5,8,11,14,17,20-heptone > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0331492 (Unguisin I)HEADER PROTEIN 08-FEB-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 08-FEB-23 0 HETATM 1 O UNK 0 -0.929 -7.583 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -0.655 -9.098 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 -1.988 -9.868 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 -3.133 -8.838 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.639 -9.158 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.507 -7.431 0.000 0.00 0.00 C+0 HETATM 7 N UNK 0 -2.957 -5.807 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 -1.927 -4.663 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.433 -4.343 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.403 -3.198 0.000 0.00 0.00 C+0 HETATM 11 N UNK 0 -1.372 -2.054 0.000 0.00 0.00 N+0 HETATM 12 C UNK 0 -1.848 -0.589 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.354 -0.269 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.830 1.196 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.337 1.516 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.800 2.340 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.818 0.555 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 -1.293 2.020 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 -0.263 3.164 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.739 4.629 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.292 5.773 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.245 4.949 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.276 3.805 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.782 4.125 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.258 5.590 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.228 6.734 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.721 6.414 0.000 0.00 0.00 C+0 HETATM 28 H UNK 0 0.767 4.309 0.000 0.00 0.00 H+0 HETATM 29 C UNK 0 1.243 2.844 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 1.719 1.380 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 3.226 1.059 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4.256 2.204 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 3.701 -0.405 0.000 0.00 0.00 C+0 HETATM 34 N UNK 0 2.671 -1.550 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 3.147 -3.014 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 4.653 -3.334 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 5.129 -4.799 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 4.224 -6.045 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 5.129 -7.291 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 6.594 -6.815 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 6.594 -5.275 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 7.927 -4.505 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 9.261 -5.275 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 9.261 -6.815 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 7.927 -7.585 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 2.116 -4.159 0.000 0.00 0.00 C+0 HETATM 47 N UNK 0 2.592 -5.623 0.000 0.00 0.00 N+0 HETATM 48 C UNK 0 1.562 -6.768 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 2.038 -8.232 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 1.007 -9.377 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 0.610 -3.839 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 5.208 -0.725 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 2.274 3.989 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 0.689 0.235 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -3.909 -2.878 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -1.011 -7.065 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 50 CONECT 3 2 4 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 56 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 55 CONECT 11 10 12 CONECT 12 11 13 17 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 CONECT 17 12 18 54 CONECT 18 17 19 CONECT 19 18 20 28 29 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 27 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 22 CONECT 28 19 CONECT 29 19 30 53 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 52 CONECT 34 33 35 CONECT 35 34 36 46 CONECT 36 35 37 CONECT 37 36 38 41 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 45 CONECT 41 40 37 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 40 CONECT 46 35 47 51 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 2 CONECT 51 46 CONECT 52 33 CONECT 53 29 CONECT 54 17 CONECT 55 10 CONECT 56 6 MASTER 0 0 0 0 0 0 0 0 56 0 118 0 END SMILES for NP0331492 (Unguisin I)[H][C@@]1(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCCNC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](C)NC1=O)[C@H](C)C1=CC=CC=C1 INCHI for NP0331492 (Unguisin I)InChI=1S/C40H54N8O7/c1-22(2)19-31-39(54)48-34(23(3)27-13-8-7-9-14-27)40(55)45-26(6)37(52)47-32(20-28-21-42-30-16-11-10-15-29(28)30)38(53)41-18-12-17-33(49)43-24(4)35(50)44-25(5)36(51)46-31/h7-11,13-16,21-26,31-32,34,42H,12,17-20H2,1-6H3,(H,41,53)(H,43,49)(H,44,50)(H,45,55)(H,46,51)(H,47,52)(H,48,54)/t23-,24-,25-,26-,31+,32-,34-/m1/s1 3D Structure for NP0331492 (Unguisin I) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C40H54N8O7 | |||||||||||||||
Average Mass | 758.9210 Da | |||||||||||||||
Monoisotopic Mass | 758.41155 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | [H][C@@]1(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCCNC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](C)NC1=O)[C@H](C)C1=CC=CC=C1 | |||||||||||||||
InChI Identifier | InChI=1S/C40H54N8O7/c1-22(2)19-31-39(54)48-34(23(3)27-13-8-7-9-14-27)40(55)45-26(6)37(52)47-32(20-28-21-42-30-16-11-10-15-29(28)30)38(53)41-18-12-17-33(49)43-24(4)35(50)44-25(5)36(51)46-31/h7-11,13-16,21-26,31-32,34,42H,12,17-20H2,1-6H3,(H,41,53)(H,43,49)(H,44,50)(H,45,55)(H,46,51)(H,47,52)(H,48,54)/t23-,24-,25-,26-,31+,32-,34-/m1/s1 | |||||||||||||||
InChI Key | SILOBYSXIDJCKJ-IIJRNKKVSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Predicted Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
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 | ||||||||||||||||
External Links | Not Available | |||||||||||||||
References | ||||||||||||||||
General References |
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