Showing NP-Card for Noducyclamide B2 (NP0332613)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-03-11 22:39:36 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-03-11 23:16:14 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332613 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Noducyclamide B2 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332613 (Noducyclamide B2)
Mrv2104 03112422392D
96 97 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
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-1.6414 -6.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9852 -8.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6415 -8.9497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3728 -9.3315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.1581 -9.5842 0.0000 C 0 0 0 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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-4.5005 -0.3058 0.0000 N 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
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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
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15 14 1 0 0 0 0
15 16 1 1 0 0 0
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17 18 1 0 0 0 0
19 18 1 0 0 0 0
19 20 1 6 0 0 0
20 21 1 0 0 0 0
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24 25 1 0 0 0 0
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37 38 1 0 0 0 0
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90 91 1 0 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
M END
3D SDF for NP0332613 (Noducyclamide B2)
Mrv2104 03112422392D
96 97 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
-3.6415 -8.9497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-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
-6.8928 -10.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2295 -10.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -10.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3227 -11.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6084 -9.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
-10.4126 -0.9663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1057 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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 9 1 6 0 0 0
8 10 1 0 0 0 0
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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 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
19 24 1 0 0 0 0
24 25 1 0 0 0 0
26 25 1 0 0 0 0
26 27 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
26 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
35 33 1 0 0 0 0
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90 91 1 0 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
M END
> <DATABASE_ID>
NP0332613
> <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](CC(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/C64H112N14O18/c1-16-18-19-20-21-22-38-26-46(84)72-47(31(5)6)58(90)76-51(53(85)33(9)10)61(93)67-35(12)54(86)70-41(25-30(3)4)55(87)69-40(23-24-44(65)82)63(95)77(15)52(34(11)17-2)62(94)71-42(28-45(66)83)56(88)75-50(37(14)80)64(96)78-29-39(81)27-43(78)57(89)73-48(32(7)8)59(91)74-49(36(13)79)60(92)68-38/h30-43,47-53,79-81,85H,16-29H2,1-15H3,(H2,65,82)(H2,66,83)(H,67,93)(H,68,92)(H,69,87)(H,70,86)(H,71,94)(H,72,84)(H,73,89)(H,74,91)(H,75,88)(H,76,90)/t34-,35-,36+,37+,38+,39+,40-,41+,42+,43-,47-,48+,49-,50-,51+,52-,53-/m0/s1
> <INCHI_KEY>
OEZSZHBVZQZGTM-GGMNOJBWSA-N
> <FORMULA>
C64H112N14O18
> <MOLECULAR_WEIGHT>
1365.68
> <EXACT_MASS>
1364.827902822
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
208
> <JCHEM_AVERAGE_POLARIZABILITY>
146.12031136560356
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <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-[(1S)-1-hydroxy-2-methylpropyl]-6,34-bis[(1R)-1-hydroxyethyl]-19,27-dimethyl-22-(2-methylpropyl)-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>
-3.5105876606666664
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.603998129980146
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.21578849593191
> <JCHEM_POLAR_SURFACE_AREA>
498.71999999999986
> <JCHEM_REFRACTIVITY>
346.2405000000001
> <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-[(1S)-1-hydroxy-2-methylpropyl]-6,34-bis[(1R)-1-hydroxyethyl]-3,13-diisopropyl-19,27-dimethyl-22-(2-methylpropyl)-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 NP0332613 (Noducyclamide B2)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 C UNK 0 -11.628 -20.510 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -10.216 -19.896 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -11.802 -22.040 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -14.202 -17.761 0.000 0.00 0.00 C+0 HETATM 25 N UNK 0 -15.639 -17.207 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 -16.962 -16.418 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -17.860 -17.669 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -19.393 -17.517 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -20.291 -18.768 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 -19.656 -20.171 0.000 0.00 0.00 N+0 HETATM 31 O UNK 0 -21.823 -18.616 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -18.132 -15.417 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 -19.117 -14.233 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 -20.380 -15.113 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -19.887 -12.899 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -21.281 -13.553 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -21.411 -15.088 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -22.806 -15.742 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -22.544 -12.673 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -20.420 -11.455 0.000 0.00 0.00 C+0 HETATM 41 N UNK 0 -20.702 -9.941 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 -20.724 -8.401 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -22.260 -8.292 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -23.122 -9.568 0.000 0.00 0.00 C+0 HETATM 45 N UNK 0 -24.658 -9.459 0.000 0.00 0.00 N+0 HETATM 46 O UNK 0 -22.448 -10.953 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -20.485 -6.879 0.000 0.00 0.00 C+0 HETATM 48 N UNK 0 -19.992 -5.420 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 -19.261 -4.065 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -20.548 -3.221 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -20.461 -1.684 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -21.924 -3.914 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -18.310 -2.854 0.000 0.00 0.00 C+0 HETATM 54 N UNK 0 -17.169 -1.820 0.000 0.00 0.00 N+0 HETATM 55 C UNK 0 -15.869 -0.994 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -16.253 0.497 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -17.790 0.593 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -18.616 1.893 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -18.356 -0.839 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -19.437 -1.804 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -21.981 -6.512 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -21.905 -11.864 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -19.229 -16.499 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -14.632 -19.240 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -9.283 -19.391 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -4.539 -16.914 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -1.605 -12.438 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -1.176 -10.689 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.622 -12.126 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.208 -9.491 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.150 -5.897 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.804 -4.503 0.000 0.00 0.00 C+0 HETATM 73 N UNK 0 -4.684 -3.239 0.000 0.00 0.00 N+0 HETATM 74 C UNK 0 -5.765 -2.143 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -7.016 -1.245 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.227 0.078 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -6.978 1.423 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -4.688 0.056 0.000 0.00 0.00 C+0 HETATM 79 N UNK 0 -8.401 -0.571 0.000 0.00 0.00 N+0 HETATM 80 C UNK 0 -9.880 -0.141 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -11.410 0.033 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -11.366 1.573 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -12.678 2.380 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -10.011 2.305 0.000 0.00 0.00 C+0 HETATM 85 N UNK 0 -12.947 -0.054 0.000 0.00 0.00 N+0 HETATM 86 C UNK 0 -14.448 -0.400 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -14.920 1.066 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -9.577 1.369 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -4.764 -0.972 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -2.470 -3.733 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -1.136 -4.503 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 0.197 -3.733 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 1.531 -4.503 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 2.865 -3.733 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 4.198 -4.503 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 5.532 -3.733 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 71 CONECT 3 2 4 CONECT 4 3 5 68 CONECT 5 4 6 67 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 66 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 65 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 CONECT 24 19 25 64 CONECT 25 24 26 CONECT 26 25 27 32 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 CONECT 32 26 33 63 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 40 CONECT 36 35 37 39 CONECT 37 36 38 CONECT 38 37 CONECT 39 36 CONECT 40 35 41 62 CONECT 41 40 42 CONECT 42 41 43 47 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 CONECT 47 42 48 61 CONECT 48 47 49 CONECT 49 48 50 53 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 CONECT 53 49 54 60 CONECT 54 53 55 59 CONECT 55 54 56 86 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 54 CONECT 60 53 CONECT 61 47 CONECT 62 40 CONECT 63 32 CONECT 64 24 CONECT 65 17 CONECT 66 13 CONECT 67 5 CONECT 68 4 69 70 CONECT 69 68 CONECT 70 68 CONECT 71 2 72 CONECT 72 71 73 90 CONECT 73 72 74 CONECT 74 73 75 89 CONECT 75 74 76 79 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 CONECT 79 75 80 CONECT 80 79 81 88 CONECT 81 80 82 85 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 CONECT 85 81 86 CONECT 86 85 55 87 CONECT 87 86 CONECT 88 80 CONECT 89 74 CONECT 90 72 91 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 MASTER 0 0 0 0 0 0 0 0 96 0 194 0 END SMILES for NP0332613 (Noducyclamide B2)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](CC(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 NP0332613 (Noducyclamide B2)InChI=1S/C64H112N14O18/c1-16-18-19-20-21-22-38-26-46(84)72-47(31(5)6)58(90)76-51(53(85)33(9)10)61(93)67-35(12)54(86)70-41(25-30(3)4)55(87)69-40(23-24-44(65)82)63(95)77(15)52(34(11)17-2)62(94)71-42(28-45(66)83)56(88)75-50(37(14)80)64(96)78-29-39(81)27-43(78)57(89)73-48(32(7)8)59(91)74-49(36(13)79)60(92)68-38/h30-43,47-53,79-81,85H,16-29H2,1-15H3,(H2,65,82)(H2,66,83)(H,67,93)(H,68,92)(H,69,87)(H,70,86)(H,71,94)(H,72,84)(H,73,89)(H,74,91)(H,75,88)(H,76,90)/t34-,35-,36+,37+,38+,39+,40-,41+,42+,43-,47-,48+,49-,50-,51+,52-,53-/m0/s1 3D Structure for NP0332613 (Noducyclamide B2) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C64H112N14O18 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1365.6800 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1364.82790 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-[(1S)-1-hydroxy-2-methylpropyl]-6,34-bis[(1R)-1-hydroxyethyl]-19,27-dimethyl-22-(2-methylpropyl)-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-[(1S)-1-hydroxy-2-methylpropyl]-6,34-bis[(1R)-1-hydroxyethyl]-3,13-diisopropyl-19,27-dimethyl-22-(2-methylpropyl)-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](CC(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/C64H112N14O18/c1-16-18-19-20-21-22-38-26-46(84)72-47(31(5)6)58(90)76-51(53(85)33(9)10)61(93)67-35(12)54(86)70-41(25-30(3)4)55(87)69-40(23-24-44(65)82)63(95)77(15)52(34(11)17-2)62(94)71-42(28-45(66)83)56(88)75-50(37(14)80)64(96)78-29-39(81)27-43(78)57(89)73-48(32(7)8)59(91)74-49(36(13)79)60(92)68-38/h30-43,47-53,79-81,85H,16-29H2,1-15H3,(H2,65,82)(H2,66,83)(H,67,93)(H,68,92)(H,69,87)(H,70,86)(H,71,94)(H,72,84)(H,73,89)(H,74,91)(H,75,88)(H,76,90)/t34-,35-,36+,37+,38+,39+,40-,41+,42+,43-,47-,48+,49-,50-,51+,52-,53-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OEZSZHBVZQZGTM-GGMNOJBWSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||
