Showing NP-Card for Piricyclamide 7005E1-M(O) (NP0011055)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:51:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011055 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Piricyclamide 7005E1-M(O) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Piricyclamide 7005E1-M(O) is found in Microcystis. It was first documented in 2012 (PMID: 22952627). Based on a literature review very few articles have been published on Piricyclamide 7005E1-M(O) (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011055 (Piricyclamide 7005E1-M(O))
Mrv1652307012121363D
161164 0 0 0 0 999 V2000
-12.4288 0.0439 -3.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0011055 (Piricyclamide 7005E1-M(O))
RDKit 3D
161164 0 0 0 0 0 0 0 0999 V2000
-12.4288 0.0439 -3.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2860 0.5898 -2.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2204 1.2862 -3.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1696 0.4893 -1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1743 -0.1871 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5156 -1.3173 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9203 -2.3492 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7942 -3.1190 -1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6283 -2.6179 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6242 -1.9794 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6223 -1.3618 -0.6231 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5492 -0.6920 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4848 -0.6369 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4277 0.0217 1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3700 1.3167 1.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0848 2.3174 4.8927 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2514 5.5915 2.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4227 3.8063 1.8522 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6850 5.2077 2.2689 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9942 5.2887 3.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5748 6.2629 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5664 3.1009 1.2988 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7916 3.5626 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8329 3.1420 1.5049 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.3062 4.3694 -1.4191 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.1551 3.0726 -2.9390 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.5878 1.3726 -4.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.4302 0.4076 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.2091 -0.1577 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
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82160 1 0
83161 1 0
M END
3D SDF for NP0011055 (Piricyclamide 7005E1-M(O))
Mrv1652307012121363D
161164 0 0 0 0 999 V2000
-12.4288 0.0439 -3.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5664 3.1009 1.2988 N 0 0 0 0 0 0 0 0 0 0 0 0
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6.5878 1.3726 -4.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.5492 -0.0344 -0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8224 0.1930 -0.4411 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8181 0.0643 -1.5672 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2091 -0.1577 -0.9763 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4310 -0.3157 -2.2871 S 0 0 1 0 0 4 0 0 0 0 0 0
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1.5592 0.6392 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.8070 -2.4719 1.4114 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.5586 -4.8868 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3533 -5.0829 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 -5.8068 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1041 -3.1050 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1144 -4.1000 -2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6185 -3.1820 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7486 -2.9792 -3.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8187 -6.2741 -3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 -6.0651 -4.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 -0.8881 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7680 -0.3690 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4963 -3.1495 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8535 -2.6064 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6273 -3.6639 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4087 -2.1131 3.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7148 1.0477 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6476 -0.1567 -1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
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41 42 1 0 0 0 0
40 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
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47 48 1 0 0 0 0
49 48 1 1 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
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53 54 2 0 0 0 0
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55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
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62 63 1 0 0 0 0
63 64 1 0 0 0 0
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64 66 2 0 0 0 0
62 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
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71 72 1 0 0 0 0
72 73 2 0 0 0 0
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75 76 1 0 0 0 0
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80 81 2 0 0 0 0
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82 83 2 0 0 0 0
83 12 1 0 0 0 0
80 17 1 0 0 0 0
59 55 1 0 0 0 0
78 72 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
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5 91 1 0 0 0 0
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6 93 1 0 0 0 0
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10 99 1 0 0 0 0
10100 1 0 0 0 0
13101 1 0 0 0 0
14102 1 0 0 0 0
16103 1 0 0 0 0
16104 1 0 0 0 0
17105 1 1 0 0 0
18106 1 0 0 0 0
21107 1 1 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
25110 1 0 0 0 0
26111 1 0 0 0 0
29112 1 1 0 0 0
30113 1 1 0 0 0
31114 1 0 0 0 0
31115 1 0 0 0 0
31116 1 0 0 0 0
32117 1 0 0 0 0
32118 1 0 0 0 0
32119 1 0 0 0 0
33120 1 0 0 0 0
36121 1 0 0 0 0
36122 1 0 0 0 0
37123 1 0 0 0 0
40124 1 1 0 0 0
41125 1 0 0 0 0
41126 1 0 0 0 0
42127 1 0 0 0 0
43128 1 0 0 0 0
46129 1 1 0 0 0
47130 1 0 0 0 0
47131 1 0 0 0 0
48132 1 0 0 0 0
48133 1 0 0 0 0
50134 1 0 0 0 0
50135 1 0 0 0 0
50136 1 0 0 0 0
52137 1 0 0 0 0
55138 1 1 0 0 0
56139 1 0 0 0 0
56140 1 0 0 0 0
57141 1 0 0 0 0
57142 1 0 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
62145 1 1 0 0 0
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63147 1 0 0 0 0
65148 1 0 0 0 0
65149 1 0 0 0 0
67150 1 0 0 0 0
70151 1 1 0 0 0
71152 1 0 0 0 0
71153 1 0 0 0 0
73154 1 0 0 0 0
74155 1 0 0 0 0
76156 1 0 0 0 0
77157 1 0 0 0 0
78158 1 0 0 0 0
79159 1 0 0 0 0
82160 1 0 0 0 0
83161 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011055
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C(OC([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])[S@](=O)C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H78N10O16S/c1-31(2)9-7-10-33(5)20-23-82-37-18-14-35(15-19-37)26-39-51(75)60-40(25-34-12-16-36(68)17-13-34)52(76)63-42(27-45(57)69)56(80)66-22-8-11-44(66)54(78)59-38(21-24-83(6)81)50(74)64-43(30-67)49(73)58-29-46(70)65-48(32(3)4)55(79)62-41(28-47(71)72)53(77)61-39/h9,12-20,32,38-44,48,67-68H,7-8,10-11,21-30H2,1-6H3,(H2,57,69)(H,58,73)(H,59,78)(H,60,75)(H,61,77)(H,62,79)(H,63,76)(H,64,74)(H,65,70)(H,71,72)/b33-20-/t38-,39-,40-,41-,42-,43-,44-,48-,83+/m0/s1
> <INCHI_KEY>
GTLMUNVPVPGMMM-BHZAYHJKSA-N
> <FORMULA>
C56H78N10O16S
> <MOLECULAR_WEIGHT>
1179.35
> <EXACT_MASS>
1178.531797646
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
121.51813526951733
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3S,6S,12S,15S,18S,21S,24S,29aS)-24-(carbamoylmethyl)-18-[(4-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)methyl]-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-3-{2-[(R)-methanesulfinyl]ethyl}-1,4,7,10,13,16,19,22,25-nonaoxo-12-(propan-2-yl)-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-15-yl]acetic acid
> <ALOGPS_LOGP>
0.96
> <JCHEM_LOGP>
-3.226423895666666
> <ALOGPS_LOGS>
-3.80
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.495532689611114
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.073457059634412
> <JCHEM_PKA_STRONGEST_BASIC>
-5.95833158675923
> <JCHEM_POLAR_SURFACE_AREA>
400.2599999999999
> <JCHEM_REFRACTIVITY>
302.75240000000025
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.89e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S,12S,15S,18S,21S,24S,29aS)-24-(carbamoylmethyl)-18-[(4-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)methyl]-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-12-isopropyl-3-{2-[(R)-methanesulfinyl]ethyl}-1,4,7,10,13,16,19,22,25-nonaoxo-icosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-15-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011055 (Piricyclamide 7005E1-M(O))
RDKit 3D
161164 0 0 0 0 0 0 0 0999 V2000
-12.4288 0.0439 -3.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2860 0.5898 -2.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2204 1.2862 -3.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1696 0.4893 -1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1743 -0.1871 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5156 -1.3173 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9203 -2.3492 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7942 -3.1190 -1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6283 -2.6179 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6242 -1.9794 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6223 -1.3618 -0.6231 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5492 -0.6920 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4848 -0.6369 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4277 0.0217 1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4218 0.6334 1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3700 1.3167 1.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3492 0.2701 2.3697 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2935 0.7864 3.1710 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9943 2.0802 3.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0848 2.3174 4.8927 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5762 3.2840 2.8644 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6436 4.3859 2.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2514 5.5915 2.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5782 6.5187 2.6825 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0373 3.0812 1.5650 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1900 3.6470 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 4.0300 -0.1369 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4227 3.8063 1.8522 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6850 5.2077 2.2689 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9942 5.2887 3.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5748 6.2629 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5664 3.1009 1.2988 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7916 3.5626 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8329 3.1420 1.5049 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1274 4.4759 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3062 4.3694 -1.4191 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2319 3.2894 -2.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1551 3.0726 -2.9390 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3500 2.3194 -2.5795 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5734 2.2505 -4.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5878 1.3726 -4.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9958 1.0105 -2.0683 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4302 0.4076 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5492 -0.0344 -0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8224 0.1930 -0.4411 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8181 0.0643 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2091 -0.1577 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4310 -0.3157 -2.2871 S 0 0 0 0 0 4 0 0 0 0 0 0
10.0708 -1.6957 -3.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6228 0.9679 -3.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9326 -0.8465 0.5543 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6460 -2.1951 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6490 -2.9932 0.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3650 -2.8878 0.2090 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5321 -4.4048 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3071 -4.8860 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2212 -3.7445 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0468 -3.0355 -1.1913 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8914 -2.6227 -1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9745 -2.1928 -3.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5186 -2.6547 -1.2531 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7005 -3.4777 -2.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2495 -4.8241 -2.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7233 -5.8054 -3.3018 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2605 -5.1501 -1.7606 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9110 -1.3521 -1.2204 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3418 -0.6291 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5592 0.6392 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5106 -1.0738 0.9748 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8070 -2.4719 1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0338 -2.8519 2.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2575 -3.4615 2.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0119 -3.8202 3.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5128 -3.5527 4.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2856 -3.9203 5.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2900 -2.9419 4.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4398 -2.5964 3.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8723 -0.9502 0.5848 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0229 -0.6661 1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0590 -1.3875 0.9470 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4821 0.5808 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5598 -0.0904 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4336 -1.0622 -3.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4055 0.3715 -3.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3933 0.3270 -4.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1800 2.3196 -3.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2428 0.7737 -3.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4068 1.2720 -4.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2746 0.9351 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5298 0.5406 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0444 -0.5301 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3708 -1.7929 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8204 -0.8251 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3658 -3.0871 -2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8653 -4.1853 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7998 -2.7050 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2978 -3.4164 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9871 -1.3194 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0953 -2.8460 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2437 -1.1014 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4042 0.0484 3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8213 1.7214 2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9207 2.0674 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9710 -0.3726 3.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6266 0.0313 3.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2820 3.7961 3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5886 4.0204 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8444 4.6590 3.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7843 6.6725 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5909 2.4613 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1998 3.2752 2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9078 5.4713 3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8560 5.5566 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1572 4.3243 3.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 6.0555 3.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5509 6.8388 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4023 5.9405 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8192 7.0643 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3987 2.0448 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1842 4.3067 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1517 5.5438 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6803 5.1943 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2386 2.7671 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9081 3.2615 -4.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6517 1.9180 -4.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4956 1.8077 -4.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3145 0.4771 -2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0916 1.1917 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8859 1.0413 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5904 -0.7929 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2505 -0.9893 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5252 0.7524 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6353 -2.5291 -2.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2501 -1.3596 -4.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9275 -2.0080 -3.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3082 -0.5065 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5342 -2.5984 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0930 -4.5357 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5586 -4.8868 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3533 -5.0829 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 -5.8068 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1041 -3.1050 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1144 -4.1000 -2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6185 -3.1820 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7486 -2.9792 -3.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6501 -3.4733 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8187 -6.2741 -3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 -6.0651 -4.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 -0.8881 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7680 -0.3690 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4963 -3.1495 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8535 -2.6064 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6273 -3.6639 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9681 -4.2970 3.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1930 -4.8437 6.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0982 -2.7320 5.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4087 -2.1131 3.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0082 -1.1236 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7148 1.0477 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6476 -0.1567 -1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 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
23 25 1 0
21 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
29 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
40 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
49 48 1 1
49 50 1 0
49 51 2 0
46 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
64 66 2 0
62 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 2 0
73 74 1 0
74 75 2 0
75 76 1 0
75 77 1 0
77 78 2 0
70 79 1 0
79 80 1 0
80 81 2 0
15 82 1 0
82 83 2 0
83 12 1 0
80 17 1 0
59 55 1 0
78 72 1 0
1 84 1 0
1 85 1 0
1 86 1 0
3 87 1 0
3 88 1 0
3 89 1 0
4 90 1 0
5 91 1 0
5 92 1 0
6 93 1 0
6 94 1 0
8 95 1 0
8 96 1 0
8 97 1 0
9 98 1 0
10 99 1 0
10100 1 0
13101 1 0
14102 1 0
16103 1 0
16104 1 0
17105 1 1
18106 1 0
21107 1 1
22108 1 0
22109 1 0
25110 1 0
26111 1 0
29112 1 1
30113 1 1
31114 1 0
31115 1 0
31116 1 0
32117 1 0
32118 1 0
32119 1 0
33120 1 0
36121 1 0
36122 1 0
37123 1 0
40124 1 1
41125 1 0
41126 1 0
42127 1 0
43128 1 0
46129 1 1
47130 1 0
47131 1 0
48132 1 0
48133 1 0
50134 1 0
50135 1 0
50136 1 0
52137 1 0
55138 1 1
56139 1 0
56140 1 0
57141 1 0
57142 1 0
58143 1 0
58144 1 0
62145 1 1
63146 1 0
63147 1 0
65148 1 0
65149 1 0
67150 1 0
70151 1 1
71152 1 0
71153 1 0
73154 1 0
74155 1 0
76156 1 0
77157 1 0
78158 1 0
79159 1 0
82160 1 0
83161 1 0
M END
PDB for NP0011055 (Piricyclamide 7005E1-M(O))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 -12.429 0.044 -3.593 0.00 0.00 C+0 HETATM 2 C UNK 0 -11.286 0.590 -2.834 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.220 1.286 -3.616 0.00 0.00 C+0 HETATM 4 C UNK 0 -11.170 0.489 -1.527 0.00 0.00 C+0 HETATM 5 C UNK 0 -12.174 -0.187 -0.660 0.00 0.00 C+0 HETATM 6 C UNK 0 -11.516 -1.317 0.142 0.00 0.00 C+0 HETATM 7 C UNK 0 -10.920 -2.349 -0.724 0.00 0.00 C+0 HETATM 8 C UNK 0 -11.794 -3.119 -1.673 0.00 0.00 C+0 HETATM 9 C UNK 0 -9.628 -2.618 -0.674 0.00 0.00 C+0 HETATM 10 C UNK 0 -8.624 -1.979 0.195 0.00 0.00 C+0 HETATM 11 O UNK 0 -7.622 -1.362 -0.623 0.00 0.00 O+0 HETATM 12 C UNK 0 -6.549 -0.692 -0.040 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.485 -0.637 1.340 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.428 0.022 1.922 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.422 0.633 1.164 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.370 1.317 1.960 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.349 0.270 2.370 0.00 0.00 C+0 HETATM 18 N UNK 0 -1.294 0.786 3.171 0.00 0.00 N+0 HETATM 19 C UNK 0 -0.994 2.080 3.606 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.085 2.317 4.893 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.576 3.284 2.864 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.644 4.386 2.909 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.251 5.591 2.171 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.578 6.519 2.683 0.00 0.00 O+0 HETATM 25 O UNK 0 -1.625 5.757 0.830 0.00 0.00 O+0 HETATM 26 N UNK 0 -0.037 3.081 1.565 0.00 0.00 N+0 HETATM 27 C UNK 0 1.190 3.647 1.084 0.00 0.00 C+0 HETATM 28 O UNK 0 1.142 4.030 -0.137 0.00 0.00 O+0 HETATM 29 C UNK 0 2.423 3.806 1.852 0.00 0.00 C+0 HETATM 30 C UNK 0 2.685 5.208 2.269 0.00 0.00 C+0 HETATM 31 C UNK 0 3.994 5.289 3.060 0.00 0.00 C+0 HETATM 32 C UNK 0 2.575 6.263 1.233 0.00 0.00 C+0 HETATM 33 N UNK 0 3.566 3.101 1.299 0.00 0.00 N+0 HETATM 34 C UNK 0 4.792 3.563 0.856 0.00 0.00 C+0 HETATM 35 O UNK 0 5.833 3.142 1.505 0.00 0.00 O+0 HETATM 36 C UNK 0 5.127 4.476 -0.262 0.00 0.00 C+0 HETATM 37 N UNK 0 4.306 4.369 -1.419 0.00 0.00 N+0 HETATM 38 C UNK 0 4.232 3.289 -2.301 0.00 0.00 C+0 HETATM 39 O UNK 0 3.155 3.073 -2.939 0.00 0.00 O+0 HETATM 40 C UNK 0 5.350 2.319 -2.579 0.00 0.00 C+0 HETATM 41 C UNK 0 5.573 2.251 -4.101 0.00 0.00 C+0 HETATM 42 O UNK 0 6.588 1.373 -4.440 0.00 0.00 O+0 HETATM 43 N UNK 0 4.996 1.010 -2.068 0.00 0.00 N+0 HETATM 44 C UNK 0 5.430 0.408 -0.898 0.00 0.00 C+0 HETATM 45 O UNK 0 4.549 -0.034 -0.080 0.00 0.00 O+0 HETATM 46 C UNK 0 6.822 0.193 -0.441 0.00 0.00 C+0 HETATM 47 C UNK 0 7.818 0.064 -1.567 0.00 0.00 C+0 HETATM 48 C UNK 0 9.209 -0.158 -0.976 0.00 0.00 C+0 HETATM 49 S UNK 0 10.431 -0.316 -2.287 0.00 0.00 S+0 HETATM 50 C UNK 0 10.071 -1.696 -3.372 0.00 0.00 C+0 HETATM 51 O UNK 0 10.623 0.968 -3.040 0.00 0.00 O+0 HETATM 52 N UNK 0 6.933 -0.847 0.554 0.00 0.00 N+0 HETATM 53 C UNK 0 6.646 -2.195 0.485 0.00 0.00 C+0 HETATM 54 O UNK 0 7.649 -2.993 0.695 0.00 0.00 O+0 HETATM 55 C UNK 0 5.365 -2.888 0.209 0.00 0.00 C+0 HETATM 56 C UNK 0 5.532 -4.405 0.526 0.00 0.00 C+0 HETATM 57 C UNK 0 6.307 -4.886 -0.691 0.00 0.00 C+0 HETATM 58 C UNK 0 6.221 -3.744 -1.707 0.00 0.00 C+0 HETATM 59 N UNK 0 5.047 -3.035 -1.191 0.00 0.00 N+0 HETATM 60 C UNK 0 3.891 -2.623 -1.854 0.00 0.00 C+0 HETATM 61 O UNK 0 3.974 -2.193 -3.031 0.00 0.00 O+0 HETATM 62 C UNK 0 2.519 -2.655 -1.253 0.00 0.00 C+0 HETATM 63 C UNK 0 1.700 -3.478 -2.272 0.00 0.00 C+0 HETATM 64 C UNK 0 2.249 -4.824 -2.433 0.00 0.00 C+0 HETATM 65 N UNK 0 1.723 -5.805 -3.302 0.00 0.00 N+0 HETATM 66 O UNK 0 3.260 -5.150 -1.761 0.00 0.00 O+0 HETATM 67 N UNK 0 1.911 -1.352 -1.220 0.00 0.00 N+0 HETATM 68 C UNK 0 1.342 -0.629 -0.177 0.00 0.00 C+0 HETATM 69 O UNK 0 1.559 0.639 -0.199 0.00 0.00 O+0 HETATM 70 C UNK 0 0.511 -1.074 0.975 0.00 0.00 C+0 HETATM 71 C UNK 0 0.807 -2.472 1.411 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.034 -2.852 2.570 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.258 -3.462 2.504 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.012 -3.820 3.588 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.513 -3.553 4.837 0.00 0.00 C+0 HETATM 76 O UNK 0 -2.286 -3.920 5.931 0.00 0.00 O+0 HETATM 77 C UNK 0 -0.290 -2.942 4.987 0.00 0.00 C+0 HETATM 78 C UNK 0 0.440 -2.596 3.864 0.00 0.00 C+0 HETATM 79 N UNK 0 -0.872 -0.950 0.585 0.00 0.00 N+0 HETATM 80 C UNK 0 -2.023 -0.666 1.299 0.00 0.00 C+0 HETATM 81 O UNK 0 -3.059 -1.387 0.947 0.00 0.00 O+0 HETATM 82 C UNK 0 -4.482 0.581 -0.198 0.00 0.00 C+0 HETATM 83 C UNK 0 -5.560 -0.090 -0.788 0.00 0.00 C+0 HETATM 84 H UNK 0 -12.434 -1.062 -3.567 0.00 0.00 H+0 HETATM 85 H UNK 0 -13.406 0.372 -3.175 0.00 0.00 H+0 HETATM 86 H UNK 0 -12.393 0.327 -4.656 0.00 0.00 H+0 HETATM 87 H UNK 0 -10.180 2.320 -3.242 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.243 0.774 -3.425 0.00 0.00 H+0 HETATM 89 H UNK 0 -10.407 1.272 -4.691 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.275 0.935 -1.059 0.00 0.00 H+0 HETATM 91 H UNK 0 -12.530 0.541 0.100 0.00 0.00 H+0 HETATM 92 H UNK 0 -13.044 -0.530 -1.227 0.00 0.00 H+0 HETATM 93 H UNK 0 -12.371 -1.793 0.691 0.00 0.00 H+0 HETATM 94 H UNK 0 -10.820 -0.825 0.816 0.00 0.00 H+0 HETATM 95 H UNK 0 -11.366 -3.087 -2.676 0.00 0.00 H+0 HETATM 96 H UNK 0 -11.865 -4.185 -1.357 0.00 0.00 H+0 HETATM 97 H UNK 0 -12.800 -2.705 -1.626 0.00 0.00 H+0 HETATM 98 H UNK 0 -9.298 -3.416 -1.376 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.987 -1.319 0.970 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.095 -2.846 0.715 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.244 -1.101 1.978 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.404 0.048 3.020 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.821 1.721 2.859 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.921 2.067 1.272 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.971 -0.373 3.116 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.627 0.031 3.540 0.00 0.00 H+0 HETATM 107 H UNK 0 0.282 3.796 3.445 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.589 4.020 2.522 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.844 4.659 3.984 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.784 6.673 0.442 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.591 2.461 0.899 0.00 0.00 H+0 HETATM 112 H UNK 0 2.200 3.275 2.854 0.00 0.00 H+0 HETATM 113 H UNK 0 1.908 5.471 3.051 0.00 0.00 H+0 HETATM 114 H UNK 0 4.856 5.557 2.440 0.00 0.00 H+0 HETATM 115 H UNK 0 4.157 4.324 3.600 0.00 0.00 H+0 HETATM 116 H UNK 0 3.930 6.056 3.859 0.00 0.00 H+0 HETATM 117 H UNK 0 3.551 6.839 1.256 0.00 0.00 H+0 HETATM 118 H UNK 0 2.402 5.941 0.209 0.00 0.00 H+0 HETATM 119 H UNK 0 1.819 7.064 1.478 0.00 0.00 H+0 HETATM 120 H UNK 0 3.399 2.045 1.250 0.00 0.00 H+0 HETATM 121 H UNK 0 6.184 4.307 -0.620 0.00 0.00 H+0 HETATM 122 H UNK 0 5.152 5.544 0.076 0.00 0.00 H+0 HETATM 123 H UNK 0 3.680 5.194 -1.649 0.00 0.00 H+0 HETATM 124 H UNK 0 6.239 2.767 -2.148 0.00 0.00 H+0 HETATM 125 H UNK 0 5.908 3.261 -4.461 0.00 0.00 H+0 HETATM 126 H UNK 0 4.652 1.918 -4.617 0.00 0.00 H+0 HETATM 127 H UNK 0 7.496 1.808 -4.455 0.00 0.00 H+0 HETATM 128 H UNK 0 4.314 0.477 -2.689 0.00 0.00 H+0 HETATM 129 H UNK 0 7.092 1.192 0.040 0.00 0.00 H+0 HETATM 130 H UNK 0 7.886 1.041 -2.081 0.00 0.00 H+0 HETATM 131 H UNK 0 7.590 -0.793 -2.192 0.00 0.00 H+0 HETATM 132 H UNK 0 9.251 -0.989 -0.261 0.00 0.00 H+0 HETATM 133 H UNK 0 9.525 0.752 -0.385 0.00 0.00 H+0 HETATM 134 H UNK 0 9.635 -2.529 -2.775 0.00 0.00 H+0 HETATM 135 H UNK 0 9.250 -1.360 -4.059 0.00 0.00 H+0 HETATM 136 H UNK 0 10.928 -2.008 -3.968 0.00 0.00 H+0 HETATM 137 H UNK 0 7.308 -0.506 1.510 0.00 0.00 H+0 HETATM 138 H UNK 0 4.534 -2.598 0.852 0.00 0.00 H+0 HETATM 139 H UNK 0 6.093 -4.536 1.469 0.00 0.00 H+0 HETATM 140 H UNK 0 4.559 -4.887 0.634 0.00 0.00 H+0 HETATM 141 H UNK 0 7.353 -5.083 -0.403 0.00 0.00 H+0 HETATM 142 H UNK 0 5.868 -5.807 -1.074 0.00 0.00 H+0 HETATM 143 H UNK 0 7.104 -3.105 -1.565 0.00 0.00 H+0 HETATM 144 H UNK 0 6.114 -4.100 -2.729 0.00 0.00 H+0 HETATM 145 H UNK 0 2.619 -3.182 -0.319 0.00 0.00 H+0 HETATM 146 H UNK 0 1.749 -2.979 -3.270 0.00 0.00 H+0 HETATM 147 H UNK 0 0.650 -3.473 -1.933 0.00 0.00 H+0 HETATM 148 H UNK 0 0.819 -6.274 -3.123 0.00 0.00 H+0 HETATM 149 H UNK 0 2.260 -6.065 -4.149 0.00 0.00 H+0 HETATM 150 H UNK 0 1.919 -0.888 -2.210 0.00 0.00 H+0 HETATM 151 H UNK 0 0.768 -0.369 1.828 0.00 0.00 H+0 HETATM 152 H UNK 0 0.496 -3.150 0.590 0.00 0.00 H+0 HETATM 153 H UNK 0 1.853 -2.606 1.755 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.627 -3.664 1.491 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.968 -4.297 3.449 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.193 -4.844 6.366 0.00 0.00 H+0 HETATM 157 H UNK 0 0.098 -2.732 5.976 0.00 0.00 H+0 HETATM 158 H UNK 0 1.409 -2.113 3.967 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.008 -1.124 -0.484 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.715 1.048 -0.771 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.648 -0.157 -1.862 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 4 CONECT 3 2 87 88 89 CONECT 4 2 5 90 CONECT 5 4 6 91 92 CONECT 6 5 7 93 94 CONECT 7 6 8 9 CONECT 8 7 95 96 97 CONECT 9 7 10 98 CONECT 10 9 11 99 100 CONECT 11 10 12 CONECT 12 11 13 83 CONECT 13 12 14 101 CONECT 14 13 15 102 CONECT 15 14 16 82 CONECT 16 15 17 103 104 CONECT 17 16 18 80 105 CONECT 18 17 19 106 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 26 107 CONECT 22 21 23 108 109 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 110 CONECT 26 21 27 111 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 33 112 CONECT 30 29 31 32 113 CONECT 31 30 114 115 116 CONECT 32 30 117 118 119 CONECT 33 29 34 120 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 121 122 CONECT 37 36 38 123 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 43 124 CONECT 41 40 42 125 126 CONECT 42 41 127 CONECT 43 40 44 128 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 52 129 CONECT 47 46 48 130 131 CONECT 48 47 49 132 133 CONECT 49 48 50 51 CONECT 50 49 134 135 136 CONECT 51 49 CONECT 52 46 53 137 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 59 138 CONECT 56 55 57 139 140 CONECT 57 56 58 141 142 CONECT 58 57 59 143 144 CONECT 59 58 60 55 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 67 145 CONECT 63 62 64 146 147 CONECT 64 63 65 66 CONECT 65 64 148 149 CONECT 66 64 CONECT 67 62 68 150 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 79 151 CONECT 71 70 72 152 153 CONECT 72 71 73 78 CONECT 73 72 74 154 CONECT 74 73 75 155 CONECT 75 74 76 77 CONECT 76 75 156 CONECT 77 75 78 157 CONECT 78 77 72 158 CONECT 79 70 80 159 CONECT 80 79 81 17 CONECT 81 80 CONECT 82 15 83 160 CONECT 83 82 12 161 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 3 CONECT 88 3 CONECT 89 3 CONECT 90 4 CONECT 91 5 CONECT 92 5 CONECT 93 6 CONECT 94 6 CONECT 95 8 CONECT 96 8 CONECT 97 8 CONECT 98 9 CONECT 99 10 CONECT 100 10 CONECT 101 13 CONECT 102 14 CONECT 103 16 CONECT 104 16 CONECT 105 17 CONECT 106 18 CONECT 107 21 CONECT 108 22 CONECT 109 22 CONECT 110 25 CONECT 111 26 CONECT 112 29 CONECT 113 30 CONECT 114 31 CONECT 115 31 CONECT 116 31 CONECT 117 32 CONECT 118 32 CONECT 119 32 CONECT 120 33 CONECT 121 36 CONECT 122 36 CONECT 123 37 CONECT 124 40 CONECT 125 41 CONECT 126 41 CONECT 127 42 CONECT 128 43 CONECT 129 46 CONECT 130 47 CONECT 131 47 CONECT 132 48 CONECT 133 48 CONECT 134 50 CONECT 135 50 CONECT 136 50 CONECT 137 52 CONECT 138 55 CONECT 139 56 CONECT 140 56 CONECT 141 57 CONECT 142 57 CONECT 143 58 CONECT 144 58 CONECT 145 62 CONECT 146 63 CONECT 147 63 CONECT 148 65 CONECT 149 65 CONECT 150 67 CONECT 151 70 CONECT 152 71 CONECT 153 71 CONECT 154 73 CONECT 155 74 CONECT 156 76 CONECT 157 77 CONECT 158 78 CONECT 159 79 CONECT 160 82 CONECT 161 83 MASTER 0 0 0 0 0 0 0 0 161 0 328 0 END SMILES for NP0011055 (Piricyclamide 7005E1-M(O))[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C(OC([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])[S@](=O)C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0011055 (Piricyclamide 7005E1-M(O))InChI=1S/C56H78N10O16S/c1-31(2)9-7-10-33(5)20-23-82-37-18-14-35(15-19-37)26-39-51(75)60-40(25-34-12-16-36(68)17-13-34)52(76)63-42(27-45(57)69)56(80)66-22-8-11-44(66)54(78)59-38(21-24-83(6)81)50(74)64-43(30-67)49(73)58-29-46(70)65-48(32(3)4)55(79)62-41(28-47(71)72)53(77)61-39/h9,12-20,32,38-44,48,67-68H,7-8,10-11,21-30H2,1-6H3,(H2,57,69)(H,58,73)(H,59,78)(H,60,75)(H,61,77)(H,62,79)(H,63,76)(H,64,74)(H,65,70)(H,71,72)/b33-20-/t38-,39-,40-,41-,42-,43-,44-,48-,83+/m0/s1 3D Structure for NP0011055 (Piricyclamide 7005E1-M(O)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H78N10O16S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1179.3500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1178.53180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3S,6S,12S,15S,18S,21S,24S,29aS)-24-(carbamoylmethyl)-18-[(4-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)methyl]-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-3-{2-[(R)-methanesulfinyl]ethyl}-1,4,7,10,13,16,19,22,25-nonaoxo-12-(propan-2-yl)-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-15-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3S,6S,12S,15S,18S,21S,24S,29aS)-24-(carbamoylmethyl)-18-[(4-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)methyl]-6-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-12-isopropyl-3-{2-[(R)-methanesulfinyl]ethyl}-1,4,7,10,13,16,19,22,25-nonaoxo-icosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-15-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCS(C)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC2=CC=C(OC\C=C(\C)CCC=C(C)C)C=C2)NC(=O)[C@H](CC(O)=O)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H78N10O16S/c1-31(2)9-7-10-33(5)20-23-82-37-18-14-35(15-19-37)26-39-51(75)60-40(25-34-12-16-36(68)17-13-34)52(76)63-42(27-45(57)69)56(80)66-22-8-11-44(66)54(78)59-38(21-24-83(6)81)50(74)64-43(30-67)49(73)58-29-46(70)65-48(32(3)4)55(79)62-41(28-47(71)72)53(77)61-39/h9,12-20,32,38-44,48,67-68H,7-8,10-11,21-30H2,1-6H3,(H2,57,69)(H,58,73)(H,59,78)(H,60,75)(H,61,77)(H,62,79)(H,63,76)(H,64,74)(H,65,70)(H,71,72)/b33-20-/t38-,39-,40-,41-,42-,43-,44-,48-,83?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GTLMUNVPVPGMMM-BHZAYHJKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028866 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684881 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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