Showing NP-Card for (3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)decahydro-pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone (NP0003832)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:58:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003832 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)decahydro-pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (3S,9S,14aR)-9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-3-(6-oxooctyl)-3H,6H,9H,10H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-10-one belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)decahydro-pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone is found in Peniophora sp. Based on a literature review very few articles have been published on (3S,9S,14aR)-9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-3-(6-oxooctyl)-3H,6H,9H,10H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-10-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003832 ((3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)decahydro-pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone)
Mrv1652307012117493D
77 79 0 0 0 0 999 V2000
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33 72 1 0 0 0 0
33 73 1 0 0 0 0
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34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 77 1 0 0 0 0
M END
3D MOL for NP0003832 ((3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)decahydro-pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone)
RDKit 3D
77 79 0 0 0 0 0 0 0 0999 V2000
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6.7414 -0.2008 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0003832 ((3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)decahydro-pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone)
Mrv1652307012117493D
77 79 0 0 0 0 999 V2000
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-5.6224 -0.0424 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0676 -1.7664 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7003 0.6062 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1857 -0.3356 -2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7786 -2.3319 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3297 -1.6110 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2352 -0.8826 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 -2.3312 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8446 -1.4176 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4093 -2.9946 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8181 -3.9490 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1364 -4.2402 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5687 -4.8186 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2255 -2.8428 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9828 -2.8276 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8962 0.7767 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9169 0.9702 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4058 2.5453 -1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5914 3.6433 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7300 3.7765 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3744 1.9520 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8442 -0.0476 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7414 -0.2008 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5659 2.7247 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2696 0.2118 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6217 1.8558 2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 0.8577 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8709 -0.0994 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4491 0.9891 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9897 1.6450 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3359 2.6445 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
21 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 10 1 0 0 0 0
18 14 1 0 0 0 0
28 23 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
2 41 1 0 0 0 0
2 42 1 0 0 0 0
5 43 1 0 0 0 0
5 44 1 0 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
7 47 1 0 0 0 0
7 48 1 0 0 0 0
8 49 1 0 0 0 0
8 50 1 0 0 0 0
9 51 1 0 0 0 0
9 52 1 0 0 0 0
10 53 1 6 0 0 0
11 54 1 0 0 0 0
14 55 1 1 0 0 0
15 56 1 0 0 0 0
15 57 1 0 0 0 0
16 58 1 0 0 0 0
16 59 1 0 0 0 0
17 60 1 0 0 0 0
17 61 1 0 0 0 0
21 62 1 6 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 77 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003832
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N1C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C28H40N4O5/c1-4-20(33)14-9-6-10-15-21-24(34)31-28(2,3)27(37)30-22(18-19-12-7-5-8-13-19)26(36)32-17-11-16-23(32)25(35)29-21/h5,7-8,12-13,21-23H,4,6,9-11,14-18H2,1-3H3,(H,29,35)(H,30,37)(H,31,34)/t21-,22-,23+/m0/s1
> <INCHI_KEY>
HNGIDTWZBOOVGG-RJGXRXQPSA-N
> <FORMULA>
C28H40N4O5
> <MOLECULAR_WEIGHT>
512.651
> <EXACT_MASS>
512.299870404
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_POLARIZABILITY>
56.85284892610643
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)-tetradecahydropyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone
> <ALOGPS_LOGP>
2.48
> <JCHEM_LOGP>
2.226398501666667
> <ALOGPS_LOGS>
-3.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.339266855454111
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.788277011678533
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2301096168661165
> <JCHEM_POLAR_SURFACE_AREA>
124.68
> <JCHEM_REFRACTIVITY>
138.98240000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.15e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)-octahydro-2H-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003832 ((3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)decahydro-pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone)
RDKit 3D
77 79 0 0 0 0 0 0 0 0999 V2000
-9.3226 1.2089 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3158 0.8496 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9390 0.9971 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3634 2.0645 -0.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1988 -0.0863 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9051 -1.2179 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0943 -0.8894 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7276 -0.4105 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9165 -1.4267 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4596 -0.8216 -0.0603 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7152 -1.8570 0.6149 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5627 -2.4245 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5962 -3.6024 -0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9015 -2.0174 0.9585 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5884 -3.3651 1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0731 -3.9002 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0362 -2.7781 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8947 -1.5492 0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6191 -0.3428 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8286 -0.4142 0.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4375 0.9971 -0.6323 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7215 1.5221 -1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9372 1.6656 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2459 2.7915 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4705 2.9071 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4095 1.9020 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1356 0.7683 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9351 0.6921 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8674 2.0837 0.0517 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5099 2.5841 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2154 3.7803 0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4903 1.5458 0.3129 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8337 1.0264 1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5522 0.9094 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9204 1.7242 0.4838 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6609 0.4684 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 0.6161 1.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8028 2.2062 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8768 1.3160 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1205 0.4030 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4704 1.5358 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4537 -0.1723 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3584 0.3508 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9134 -0.4344 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8860 -1.6355 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3830 -2.0305 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6224 -0.0424 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0676 -1.7664 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7003 0.6062 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1857 -0.3356 -2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7786 -2.3319 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3297 -1.6110 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2352 -0.8826 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 -2.3312 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8446 -1.4176 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4093 -2.9946 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8181 -3.9490 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1364 -4.2402 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5687 -4.8186 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2255 -2.8428 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9828 -2.8276 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8962 0.7767 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9169 0.9702 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4058 2.5453 -1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5914 3.6433 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7300 3.7765 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3744 1.9520 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8442 -0.0476 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7414 -0.2008 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5659 2.7247 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2696 0.2118 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6217 1.8558 2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 0.8577 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8709 -0.0994 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4491 0.9891 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9897 1.6450 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3359 2.6445 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
21 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 1
32 34 1 0
32 35 1 0
35 36 1 0
36 37 2 0
36 10 1 0
18 14 1 0
28 23 1 0
1 38 1 0
1 39 1 0
1 40 1 0
2 41 1 0
2 42 1 0
5 43 1 0
5 44 1 0
6 45 1 0
6 46 1 0
7 47 1 0
7 48 1 0
8 49 1 0
8 50 1 0
9 51 1 0
9 52 1 0
10 53 1 6
11 54 1 0
14 55 1 1
15 56 1 0
15 57 1 0
16 58 1 0
16 59 1 0
17 60 1 0
17 61 1 0
21 62 1 6
22 63 1 0
22 64 1 0
24 65 1 0
25 66 1 0
26 67 1 0
27 68 1 0
28 69 1 0
29 70 1 0
33 71 1 0
33 72 1 0
33 73 1 0
34 74 1 0
34 75 1 0
34 76 1 0
35 77 1 0
M END
PDB for NP0003832 ((3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)decahydro-pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone)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 -9.323 1.209 0.573 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.316 0.850 -0.490 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.939 0.997 0.023 0.00 0.00 C+0 HETATM 4 O UNK 0 -6.363 2.064 -0.145 0.00 0.00 O+0 HETATM 5 C UNK 0 -6.199 -0.086 0.738 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.905 -1.218 -0.194 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.094 -0.889 -1.382 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.728 -0.411 -1.038 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.917 -1.427 -0.277 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.460 -0.822 -0.060 0.00 0.00 C+0 HETATM 11 N UNK 0 -0.715 -1.857 0.615 0.00 0.00 N+0 HETATM 12 C UNK 0 0.563 -2.425 0.537 0.00 0.00 C+0 HETATM 13 O UNK 0 0.596 -3.602 -0.041 0.00 0.00 O+0 HETATM 14 C UNK 0 1.902 -2.017 0.959 0.00 0.00 C+0 HETATM 15 C UNK 0 2.588 -3.365 1.493 0.00 0.00 C+0 HETATM 16 C UNK 0 3.073 -3.900 0.177 0.00 0.00 C+0 HETATM 17 C UNK 0 3.036 -2.778 -0.803 0.00 0.00 C+0 HETATM 18 N UNK 0 2.895 -1.549 0.044 0.00 0.00 N+0 HETATM 19 C UNK 0 3.619 -0.343 -0.064 0.00 0.00 C+0 HETATM 20 O UNK 0 4.829 -0.414 0.506 0.00 0.00 O+0 HETATM 21 C UNK 0 3.438 0.997 -0.632 0.00 0.00 C+0 HETATM 22 C UNK 0 4.721 1.522 -1.347 0.00 0.00 C+0 HETATM 23 C UNK 0 5.937 1.666 -0.631 0.00 0.00 C+0 HETATM 24 C UNK 0 6.246 2.792 0.116 0.00 0.00 C+0 HETATM 25 C UNK 0 7.471 2.907 0.769 0.00 0.00 C+0 HETATM 26 C UNK 0 8.409 1.902 0.688 0.00 0.00 C+0 HETATM 27 C UNK 0 8.136 0.768 -0.047 0.00 0.00 C+0 HETATM 28 C UNK 0 6.935 0.692 -0.668 0.00 0.00 C+0 HETATM 29 N UNK 0 2.867 2.084 0.052 0.00 0.00 N+0 HETATM 30 C UNK 0 1.510 2.584 0.200 0.00 0.00 C+0 HETATM 31 O UNK 0 1.215 3.780 0.230 0.00 0.00 O+0 HETATM 32 C UNK 0 0.490 1.546 0.313 0.00 0.00 C+0 HETATM 33 C UNK 0 0.834 1.026 1.664 0.00 0.00 C+0 HETATM 34 C UNK 0 0.552 0.909 -0.998 0.00 0.00 C+0 HETATM 35 N UNK 0 -0.920 1.724 0.484 0.00 0.00 N+0 HETATM 36 C UNK 0 -1.661 0.468 0.546 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.694 0.616 1.319 0.00 0.00 O+0 HETATM 38 H UNK 0 -9.803 2.206 0.346 0.00 0.00 H+0 HETATM 39 H UNK 0 -8.877 1.316 1.583 0.00 0.00 H+0 HETATM 40 H UNK 0 -10.120 0.403 0.616 0.00 0.00 H+0 HETATM 41 H UNK 0 -8.470 1.536 -1.369 0.00 0.00 H+0 HETATM 42 H UNK 0 -8.454 -0.172 -0.909 0.00 0.00 H+0 HETATM 43 H UNK 0 -5.358 0.351 1.260 0.00 0.00 H+0 HETATM 44 H UNK 0 -6.913 -0.434 1.534 0.00 0.00 H+0 HETATM 45 H UNK 0 -6.886 -1.636 -0.525 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.383 -2.030 0.392 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.622 -0.042 -1.925 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.068 -1.766 -2.068 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.700 0.606 -0.658 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.186 -0.336 -2.045 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.779 -2.332 -0.857 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.330 -1.611 0.743 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.235 -0.883 -1.137 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.365 -2.331 1.381 0.00 0.00 H+0 HETATM 55 H UNK 0 1.845 -1.418 1.924 0.00 0.00 H+0 HETATM 56 H UNK 0 3.409 -2.995 2.134 0.00 0.00 H+0 HETATM 57 H UNK 0 1.818 -3.949 1.984 0.00 0.00 H+0 HETATM 58 H UNK 0 4.136 -4.240 0.379 0.00 0.00 H+0 HETATM 59 H UNK 0 2.569 -4.819 -0.166 0.00 0.00 H+0 HETATM 60 H UNK 0 2.225 -2.843 -1.542 0.00 0.00 H+0 HETATM 61 H UNK 0 3.983 -2.828 -1.356 0.00 0.00 H+0 HETATM 62 H UNK 0 2.896 0.777 -1.620 0.00 0.00 H+0 HETATM 63 H UNK 0 4.917 0.970 -2.296 0.00 0.00 H+0 HETATM 64 H UNK 0 4.406 2.545 -1.718 0.00 0.00 H+0 HETATM 65 H UNK 0 5.591 3.643 0.229 0.00 0.00 H+0 HETATM 66 H UNK 0 7.730 3.777 1.356 0.00 0.00 H+0 HETATM 67 H UNK 0 9.374 1.952 1.181 0.00 0.00 H+0 HETATM 68 H UNK 0 8.844 -0.048 -0.139 0.00 0.00 H+0 HETATM 69 H UNK 0 6.741 -0.201 -1.268 0.00 0.00 H+0 HETATM 70 H UNK 0 3.566 2.725 0.570 0.00 0.00 H+0 HETATM 71 H UNK 0 0.270 0.212 2.073 0.00 0.00 H+0 HETATM 72 H UNK 0 0.622 1.856 2.451 0.00 0.00 H+0 HETATM 73 H UNK 0 1.902 0.858 1.883 0.00 0.00 H+0 HETATM 74 H UNK 0 0.871 -0.099 -1.121 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.449 0.989 -1.585 0.00 0.00 H+0 HETATM 76 H UNK 0 0.990 1.645 -1.792 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.336 2.644 0.551 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 1 3 41 42 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 43 44 CONECT 6 5 7 45 46 CONECT 7 6 8 47 48 CONECT 8 7 9 49 50 CONECT 9 8 10 51 52 CONECT 10 9 11 36 53 CONECT 11 10 12 54 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 18 55 CONECT 15 14 16 56 57 CONECT 16 15 17 58 59 CONECT 17 16 18 60 61 CONECT 18 17 19 14 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 29 62 CONECT 22 21 23 63 64 CONECT 23 22 24 28 CONECT 24 23 25 65 CONECT 25 24 26 66 CONECT 26 25 27 67 CONECT 27 26 28 68 CONECT 28 27 23 69 CONECT 29 21 30 70 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 34 35 CONECT 33 32 71 72 73 CONECT 34 32 74 75 76 CONECT 35 32 36 77 CONECT 36 35 37 10 CONECT 37 36 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 2 CONECT 42 2 CONECT 43 5 CONECT 44 5 CONECT 45 6 CONECT 46 6 CONECT 47 7 CONECT 48 7 CONECT 49 8 CONECT 50 8 CONECT 51 9 CONECT 52 9 CONECT 53 10 CONECT 54 11 CONECT 55 14 CONECT 56 15 CONECT 57 15 CONECT 58 16 CONECT 59 16 CONECT 60 17 CONECT 61 17 CONECT 62 21 CONECT 63 22 CONECT 64 22 CONECT 65 24 CONECT 66 25 CONECT 67 26 CONECT 68 27 CONECT 69 28 CONECT 70 29 CONECT 71 33 CONECT 72 33 CONECT 73 33 CONECT 74 34 CONECT 75 34 CONECT 76 34 CONECT 77 35 MASTER 0 0 0 0 0 0 0 0 77 0 158 0 END 3D PDB for NP0003832 ((3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)decahydro-pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone)SMILES for NP0003832 ((3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)decahydro-pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone)[H]N1C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H] INCHI for NP0003832 ((3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)decahydro-pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone)InChI=1S/C28H40N4O5/c1-4-20(33)14-9-6-10-15-21-24(34)31-28(2,3)27(37)30-22(18-19-12-7-5-8-13-19)26(36)32-17-11-16-23(32)25(35)29-21/h5,7-8,12-13,21-23H,4,6,9-11,14-18H2,1-3H3,(H,29,35)(H,30,37)(H,31,34)/t21-,22-,23+/m0/s1 Structure for NP0003832 ((3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)decahydro-pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone)3D Structure for NP0003832 ((3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)decahydro-pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C28H40N4O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 512.6510 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 512.29987 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)-tetradecahydropyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)-octahydro-2H-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)C(C)(C)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C28H40N4O5/c1-4-20(33)14-9-6-10-15-21-24(34)31-28(2,3)27(37)30-22(18-19-12-7-5-8-13-19)26(36)32-17-11-16-23(32)25(35)29-21/h5,7-8,12-13,21-23H,4,6,9-11,14-18H2,1-3H3,(H,29,35)(H,30,37)(H,31,34)/t21-,22-,23+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HNGIDTWZBOOVGG-RJGXRXQPSA-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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA003025 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436587 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 71663569 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
