Showing NP-Card for Noducyclamide B1 (NP0332612)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-03-11 22:38:57 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-03-11 23:16:13 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332612 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Noducyclamide B1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332612 (Noducyclamide B1)
Mrv2104 03112422382D
97 98 0 0 1 0 999 V2000
-0.6570 -3.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 -3.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3728 -9.3315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-11.7448 -2.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8090 -1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1975 -0.9749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5011 -0.5325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7068 0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5302 0.3178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9726 1.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8334 -0.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1124 0.0178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.7916 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8202 -2.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5347 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2491 -2.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9636 -1.9998 0.0000 C 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
4 3 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 0 0 0 0
7 8 1 6 0 0 0
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8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
7 13 1 0 0 0 0
13 14 1 0 0 0 0
15 14 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 0 0 0 0
19 20 1 6 0 0 0
20 21 1 6 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
19 25 1 0 0 0 0
25 26 1 0 0 0 0
27 26 1 0 0 0 0
27 28 1 1 0 0 0
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29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
27 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
36 34 1 0 0 0 0
36 37 1 1 0 0 0
37 38 1 0 0 0 0
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36 41 1 0 0 0 0
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43 44 1 6 0 0 0
44 45 1 0 0 0 0
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43 48 1 0 0 0 0
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50 51 1 1 0 0 0
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48 62 2 0 0 0 0
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33 64 2 0 0 0 0
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91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
M END
3D SDF for NP0332612 (Noducyclamide B1)
Mrv2104 03112422382D
97 98 0 0 1 0 999 V2000
-0.6570 -3.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 -3.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3865 -4.7755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4448 -5.5984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6414 -6.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9706 -7.1561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4228 -7.8461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7737 -8.3553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8900 -9.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0082 -8.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 -7.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3590 -8.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 -8.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3728 -9.3315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0544 -10.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1581 -9.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9749 -9.7005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7996 -9.6772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.8202 -2.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5347 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2491 -2.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9636 -1.9998 0.0000 C 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
4 3 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 0 0 0 0
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8 10 1 0 0 0 0
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15 14 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
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19 18 1 0 0 0 0
19 20 1 6 0 0 0
20 21 1 6 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
19 25 1 0 0 0 0
25 26 1 0 0 0 0
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27 28 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
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27 33 1 0 0 0 0
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83 84 1 0 0 0 0
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86 87 1 0 0 0 0
56 87 1 0 0 0 0
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81 89 2 0 0 0 0
75 90 2 0 0 0 0
73 91 1 6 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
M END
> <DATABASE_ID>
NP0332612
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCC[C@@H]1CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
> <INCHI_IDENTIFIER>
InChI=1S/C64H112N14O19/c1-16-18-19-20-21-22-37-25-44(84)71-45(29(3)4)57(90)76-49(52(85)31(7)8)60(93)67-34(12)54(87)75-50(53(86)32(9)10)61(94)69-39(23-24-42(65)82)63(96)77(15)51(33(11)17-2)62(95)70-40(27-43(66)83)55(88)74-48(36(14)80)64(97)78-28-38(81)26-41(78)56(89)72-46(30(5)6)58(91)73-47(35(13)79)59(92)68-37/h29-41,45-53,79-81,85-86H,16-28H2,1-15H3,(H2,65,82)(H2,66,83)(H,67,93)(H,68,92)(H,69,94)(H,70,95)(H,71,84)(H,72,89)(H,73,91)(H,74,88)(H,75,87)(H,76,90)/t33-,34-,35+,36+,37+,38+,39-,40+,41-,45-,46+,47-,48-,49+,50+,51-,52-,53-/m0/s1
> <INCHI_KEY>
AKDZKWRYVSGFBB-JOJSOTNPSA-N
> <FORMULA>
C64H112N14O19
> <MOLECULAR_WEIGHT>
1381.679
> <EXACT_MASS>
1380.822817442
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
209
> <JCHEM_AVERAGE_POLARIZABILITY>
146.13942496243277
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,6S,9R,13S,16R,19S,22R,25S,28S,31R,34S,38R,39aS)-28-[(2S)-butan-2-yl]-31-(carbamoylmethyl)-9-heptyl-38-hydroxy-16,22-bis[(1S)-1-hydroxy-2-methylpropyl]-6,34-bis[(1R)-1-hydroxyethyl]-19,27-dimethyl-1,4,7,11,14,17,20,23,26,29,32,35-dodecaoxo-3,13-bis(propan-2-yl)-octatriacontahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacycloheptatriacontan-25-yl]propanamide
> <JCHEM_LOGP>
-4.507537537666662
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.52820748255586
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.150394394696404
> <JCHEM_POLAR_SURFACE_AREA>
518.9499999999999
> <JCHEM_REFRACTIVITY>
347.52500000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9R,13S,16R,19S,22R,25S,28S,31R,34S,38R,39aS)-28-[(2S)-butan-2-yl]-31-(carbamoylmethyl)-9-heptyl-38-hydroxy-16,22-bis[(1S)-1-hydroxy-2-methylpropyl]-6,34-bis[(1R)-1-hydroxyethyl]-3,13-diisopropyl-19,27-dimethyl-1,4,7,11,14,17,20,23,26,29,32,35-dodecaoxo-hexacosahydropyrrolo[2,1-i]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacycloheptatriacontan-25-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332612 (Noducyclamide B1)HEADER PROTEIN 11-MAR-24 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-MAR-24 0 HETATM 1 O UNK 0 -1.226 -7.100 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -2.740 -7.382 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 -2.588 -8.914 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 -2.697 -10.450 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.064 -11.946 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 -3.678 -13.358 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 -4.523 -14.646 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.311 -15.597 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.528 -17.121 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.882 -15.022 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.665 -13.498 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.670 -15.973 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.572 -15.773 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 -6.797 -16.706 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 -8.163 -17.419 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.568 -18.839 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -9.629 -17.890 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 -11.153 -18.108 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 -12.693 -18.064 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -12.866 -19.594 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -14.279 -20.209 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -11.628 -20.510 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -10.216 -19.896 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -11.802 -22.040 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -14.202 -17.761 0.000 0.00 0.00 C+0 HETATM 26 N UNK 0 -15.639 -17.207 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 -16.962 -16.418 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -17.860 -17.669 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -19.393 -17.517 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -20.291 -18.768 0.000 0.00 0.00 C+0 HETATM 31 N UNK 0 -19.656 -20.171 0.000 0.00 0.00 N+0 HETATM 32 O UNK 0 -21.823 -18.616 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -18.132 -15.417 0.000 0.00 0.00 C+0 HETATM 34 N UNK 0 -19.117 -14.233 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 -20.380 -15.113 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -19.887 -12.899 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -21.281 -13.553 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -21.411 -15.088 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -22.806 -15.742 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -22.544 -12.673 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -20.420 -11.455 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 -20.702 -9.941 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 -20.724 -8.401 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -22.260 -8.292 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -23.122 -9.568 0.000 0.00 0.00 C+0 HETATM 46 N UNK 0 -24.658 -9.459 0.000 0.00 0.00 N+0 HETATM 47 O UNK 0 -22.448 -10.953 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -20.485 -6.879 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 -19.992 -5.420 0.000 0.00 0.00 N+0 HETATM 50 C UNK 0 -19.261 -4.065 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -20.548 -3.221 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -20.461 -1.684 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -21.924 -3.914 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -18.310 -2.854 0.000 0.00 0.00 C+0 HETATM 55 N UNK 0 -17.169 -1.820 0.000 0.00 0.00 N+0 HETATM 56 C UNK 0 -15.869 -0.994 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -16.253 0.497 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -17.790 0.593 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -18.616 1.893 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -18.356 -0.839 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -19.437 -1.804 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -21.981 -6.512 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -21.905 -11.864 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -19.229 -16.499 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -14.632 -19.240 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -9.283 -19.391 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -4.539 -16.914 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -1.605 -12.438 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -1.176 -10.689 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.622 -12.126 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.208 -9.491 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.150 -5.897 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.804 -4.503 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 -4.684 -3.239 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 -5.765 -2.143 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -7.016 -1.245 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -6.227 0.078 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -6.978 1.423 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -4.688 0.056 0.000 0.00 0.00 C+0 HETATM 80 N UNK 0 -8.401 -0.571 0.000 0.00 0.00 N+0 HETATM 81 C UNK 0 -9.880 -0.141 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -11.410 0.033 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -11.366 1.573 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -12.678 2.380 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -10.011 2.305 0.000 0.00 0.00 C+0 HETATM 86 N UNK 0 -12.947 -0.054 0.000 0.00 0.00 N+0 HETATM 87 C UNK 0 -14.448 -0.400 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 -14.920 1.066 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -9.577 1.369 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -4.764 -0.972 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 -2.470 -3.733 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -1.136 -4.503 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 0.197 -3.733 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 1.531 -4.503 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 2.865 -3.733 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 4.198 -4.503 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 5.532 -3.733 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 72 CONECT 3 2 4 CONECT 4 3 5 69 CONECT 5 4 6 68 CONECT 6 5 7 CONECT 7 6 8 13 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 12 CONECT 11 10 CONECT 12 10 CONECT 13 7 14 67 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 66 CONECT 18 17 19 CONECT 19 18 20 25 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 CONECT 23 22 CONECT 24 22 CONECT 25 19 26 65 CONECT 26 25 27 CONECT 27 26 28 33 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 27 34 64 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 41 CONECT 37 36 38 40 CONECT 38 37 39 CONECT 39 38 CONECT 40 37 CONECT 41 36 42 63 CONECT 42 41 43 CONECT 43 42 44 48 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 CONECT 48 43 49 62 CONECT 49 48 50 CONECT 50 49 51 54 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 CONECT 54 50 55 61 CONECT 55 54 56 60 CONECT 56 55 57 87 CONECT 57 56 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 55 CONECT 61 54 CONECT 62 48 CONECT 63 41 CONECT 64 33 CONECT 65 25 CONECT 66 17 CONECT 67 13 CONECT 68 5 CONECT 69 4 70 71 CONECT 70 69 CONECT 71 69 CONECT 72 2 73 CONECT 73 72 74 91 CONECT 74 73 75 CONECT 75 74 76 90 CONECT 76 75 77 80 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 CONECT 80 76 81 CONECT 81 80 82 89 CONECT 82 81 83 86 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 CONECT 86 82 87 CONECT 87 86 56 88 CONECT 88 87 CONECT 89 81 CONECT 90 75 CONECT 91 73 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 MASTER 0 0 0 0 0 0 0 0 97 0 196 0 END SMILES for NP0332612 (Noducyclamide B1)CCCCCCC[C@@H]1CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 INCHI for NP0332612 (Noducyclamide B1)InChI=1S/C64H112N14O19/c1-16-18-19-20-21-22-37-25-44(84)71-45(29(3)4)57(90)76-49(52(85)31(7)8)60(93)67-34(12)54(87)75-50(53(86)32(9)10)61(94)69-39(23-24-42(65)82)63(96)77(15)51(33(11)17-2)62(95)70-40(27-43(66)83)55(88)74-48(36(14)80)64(97)78-28-38(81)26-41(78)56(89)72-46(30(5)6)58(91)73-47(35(13)79)59(92)68-37/h29-41,45-53,79-81,85-86H,16-28H2,1-15H3,(H2,65,82)(H2,66,83)(H,67,93)(H,68,92)(H,69,94)(H,70,95)(H,71,84)(H,72,89)(H,73,91)(H,74,88)(H,75,87)(H,76,90)/t33-,34-,35+,36+,37+,38+,39-,40+,41-,45-,46+,47-,48-,49+,50+,51-,52-,53-/m0/s1 3D Structure for NP0332612 (Noducyclamide B1) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C64H112N14O19 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1381.6790 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1380.82282 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,6S,9R,13S,16R,19S,22R,25S,28S,31R,34S,38R,39aS)-28-[(2S)-butan-2-yl]-31-(carbamoylmethyl)-9-heptyl-38-hydroxy-16,22-bis[(1S)-1-hydroxy-2-methylpropyl]-6,34-bis[(1R)-1-hydroxyethyl]-19,27-dimethyl-1,4,7,11,14,17,20,23,26,29,32,35-dodecaoxo-3,13-bis(propan-2-yl)-octatriacontahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacycloheptatriacontan-25-yl]propanamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,6S,9R,13S,16R,19S,22R,25S,28S,31R,34S,38R,39aS)-28-[(2S)-butan-2-yl]-31-(carbamoylmethyl)-9-heptyl-38-hydroxy-16,22-bis[(1S)-1-hydroxy-2-methylpropyl]-6,34-bis[(1R)-1-hydroxyethyl]-3,13-diisopropyl-19,27-dimethyl-1,4,7,11,14,17,20,23,26,29,32,35-dodecaoxo-hexacosahydropyrrolo[2,1-i]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacycloheptatriacontan-25-yl]propanamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCC[C@@H]1CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H112N14O19/c1-16-18-19-20-21-22-37-25-44(84)71-45(29(3)4)57(90)76-49(52(85)31(7)8)60(93)67-34(12)54(87)75-50(53(86)32(9)10)61(94)69-39(23-24-42(65)82)63(96)77(15)51(33(11)17-2)62(95)70-40(27-43(66)83)55(88)74-48(36(14)80)64(97)78-28-38(81)26-41(78)56(89)72-46(30(5)6)58(91)73-47(35(13)79)59(92)68-37/h29-41,45-53,79-81,85-86H,16-28H2,1-15H3,(H2,65,82)(H2,66,83)(H,67,93)(H,68,92)(H,69,94)(H,70,95)(H,71,84)(H,72,89)(H,73,91)(H,74,88)(H,75,87)(H,76,90)/t33-,34-,35+,36+,37+,38+,39-,40+,41-,45-,46+,47-,48-,49+,50+,51-,52-,53-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AKDZKWRYVSGFBB-JOJSOTNPSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
