Showing NP-Card for SPF-5506-A4 (NP0007017)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:55:40 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:25 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007017 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | SPF-5506-A4 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | SPF-5506-A4 is found in Trichoderma sp. SPF-5506-A4 was first documented in 2007 (PMID: 17446690). Based on a literature review very few articles have been published on (2S)-N-[(1S,2S)-1-({1-[(2S)-2-{[(1S)-2-hydroxy-1-{[(1S,2S)-1-({1-[(2S)-2-{[(1S)-1-{[(1S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-4-methylpentan-2-yl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)butanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007017 (SPF-5506-A4)
Mrv1652307012119083D
223225 0 0 0 0 999 V2000
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102222 1 0 0 0 0
102223 1 0 0 0 0
M END
3D MOL for NP0007017 (SPF-5506-A4)
RDKit 3D
223225 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0007017 (SPF-5506-A4)
Mrv1652307012119083D
223225 0 0 0 0 999 V2000
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41142 1 0 0 0 0
41143 1 0 0 0 0
42144 1 0 0 0 0
42145 1 0 0 0 0
42146 1 0 0 0 0
43147 1 0 0 0 0
45148 1 0 0 0 0
45149 1 0 0 0 0
45150 1 0 0 0 0
47151 1 1 0 0 0
48152 1 0 0 0 0
48153 1 0 0 0 0
48154 1 0 0 0 0
49155 1 0 0 0 0
49156 1 0 0 0 0
50157 1 0 0 0 0
50158 1 0 0 0 0
50159 1 0 0 0 0
53160 1 0 0 0 0
55161 1 0 0 0 0
55162 1 0 0 0 0
55163 1 0 0 0 0
56164 1 0 0 0 0
56165 1 0 0 0 0
56166 1 0 0 0 0
60167 1 0 0 0 0
60168 1 0 0 0 0
61169 1 0 0 0 0
61170 1 0 0 0 0
62171 1 0 0 0 0
62172 1 0 0 0 0
63173 1 1 0 0 0
66174 1 0 0 0 0
67175 1 1 0 0 0
68176 1 0 0 0 0
68177 1 0 0 0 0
69178 1 6 0 0 0
70179 1 0 0 0 0
70180 1 0 0 0 0
70181 1 0 0 0 0
71182 1 0 0 0 0
71183 1 0 0 0 0
71184 1 0 0 0 0
74185 1 0 0 0 0
75186 1 6 0 0 0
76187 1 0 0 0 0
76188 1 0 0 0 0
77189 1 6 0 0 0
78190 1 0 0 0 0
78191 1 0 0 0 0
78192 1 0 0 0 0
79193 1 0 0 0 0
79194 1 0 0 0 0
79195 1 0 0 0 0
82196 1 0 0 0 0
84197 1 0 0 0 0
84198 1 0 0 0 0
84199 1 0 0 0 0
85200 1 0 0 0 0
85201 1 0 0 0 0
85202 1 0 0 0 0
89203 1 0 0 0 0
89204 1 0 0 0 0
90205 1 0 0 0 0
90206 1 0 0 0 0
91207 1 0 0 0 0
91208 1 0 0 0 0
92209 1 6 0 0 0
95210 1 0 0 0 0
96211 1 6 0 0 0
97212 1 0 0 0 0
97213 1 0 0 0 0
98214 1 0 0 0 0
99215 1 0 0 0 0
99216 1 0 0 0 0
100217 1 1 0 0 0
101218 1 0 0 0 0
101219 1 0 0 0 0
101220 1 0 0 0 0
102221 1 0 0 0 0
102222 1 0 0 0 0
102223 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007017
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C70H121N15O17/c1-20-40(9)52(77-55(91)46(34-51(71)89)76-63(99)67(12,13)79-42(11)88)61(97)81-70(18,19)66(102)85-30-24-27-50(85)60(96)75-47(36-87)56(92)78-53(41(10)21-2)62(98)82-69(16,17)65(101)84-29-23-26-49(84)59(95)74-44(32-38(5)6)54(90)73-45(33-39(7)8)57(93)80-68(14,15)64(100)83-28-22-25-48(83)58(94)72-43(35-86)31-37(3)4/h37-41,43-50,52-53,86-87H,20-36H2,1-19H3,(H2,71,89)(H,72,94)(H,73,90)(H,74,95)(H,75,96)(H,76,99)(H,77,91)(H,78,92)(H,79,88)(H,80,93)(H,81,97)(H,82,98)/t40-,41-,43-,44-,45-,46-,47-,48-,49-,50-,52-,53-/m0/s1
> <INCHI_KEY>
YZVYIHVCDFXXEZ-PQPDOUHQSA-N
> <FORMULA>
C70H121N15O17
> <MOLECULAR_WEIGHT>
1444.826
> <EXACT_MASS>
1443.906487496
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
223
> <JCHEM_AVERAGE_POLARIZABILITY>
154.61243765394863
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-(2-acetamido-2-methylpropanamido)-N-[(1S,2S)-1-({1-[(2S)-2-{[(1S)-2-hydroxy-1-{[(1S,2S)-1-({1-[(2S)-2-{[(1S)-1-{[(1S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]butanediamide
> <JCHEM_LOGP>
-1.5750321866666668
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.707426992725212
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.340048956411271
> <JCHEM_POLAR_SURFACE_AREA>
464.57999999999987
> <JCHEM_REFRACTIVITY>
374.4757
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(2-acetamido-2-methylpropanamido)-N-[(1S,2S)-1-({1-[(2S)-2-{[(1S)-2-hydroxy-1-{[(1S,2S)-1-({1-[(2S)-2-{[(1S)-1-{[(1S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]succinamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007017 (SPF-5506-A4)
RDKit 3D
223225 0 0 0 0 0 0 0 0999 V2000
-1.1921 -5.5968 2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2808 -5.4752 1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3832 -6.8464 0.8281 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1681 -7.2340 2.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2020 -6.7927 -0.3716 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3175 -5.7792 -0.2318 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0838 -5.5345 -1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 -6.1972 -2.4261 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1588 -4.5504 -1.4581 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2961 -3.6948 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4772 -2.9669 -0.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.0264 -2.4112 -2.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3731 -1.6457 -2.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6933 -1.9091 -4.2305 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6334 -2.1130 -5.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7152 -0.6279 -5.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3468 -0.5295 -4.4350 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4240 0.5945 -3.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1997 0.6100 -2.6454 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6380 1.8444 -3.8371 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1750 1.4722 -3.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0173 2.5098 -5.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9474 3.3431 -0.2401 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8443 2.8589 0.7655 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1828 1.5773 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7090 0.5449 0.6651 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2162 1.3617 2.2666 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9817 1.8912 3.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7956 3.3337 3.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8713 4.2243 3.9307 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6205 3.7815 3.7809 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4891 1.4603 1.6124 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8363 0.8012 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0517 0.0195 -0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1768 1.0011 -0.2212 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3985 2.5018 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2379 0.3178 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1125 0.4761 -1.5750 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1461 0.4992 -2.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0018 -0.0484 -3.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2789 1.0232 -2.1798 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1912 4.7658 -0.5249 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4186 5.0532 -1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 5.5114 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3430 6.9510 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4549 -6.3024 -1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8402 -6.1690 -3.6587 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.0706 0.1752 -4.9372 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3119 0.6084 -6.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7773 2.0080 -6.5482 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1002 2.3672 -5.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7697 3.0694 -6.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2266 0.3429 -3.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1375 -0.4786 -4.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0617 1.3766 -3.0365 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9179 1.8419 -1.9066 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9996 0.7974 -1.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0670 0.8208 -0.8835 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5769 0.6855 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0619 1.9521 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8036 1.3510 -0.9592 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1257 2.5377 0.4295 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0652 2.4986 1.4293 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9521 3.4311 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3412 1.2287 1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2990 3.2254 2.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2365 1.3279 4.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4146 1.4378 5.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1028 2.7199 6.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6057 3.0000 5.1152 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2848 2.8360 5.6418 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0136 1.3783 5.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3113 1.2883 6.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1666 3.7314 6.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 5.1811 6.4274 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2523 5.4609 5.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9997 5.8821 6.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1356 -5.0751 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7342 -5.1424 3.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4478 -4.6809 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4549 -7.5407 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0431 -6.5688 2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5472 -8.2581 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4998 -7.2539 2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6739 -7.7035 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4227 -5.3503 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1812 -5.0086 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2875 -4.2860 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4649 -2.9490 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2329 -3.3640 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6870 -4.3925 -3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7518 -2.5288 -4.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7113 -3.1948 -5.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5765 -1.5888 -5.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4086 -0.8094 -7.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2904 -2.2662 -7.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6274 0.3034 -6.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7499 -1.1515 -5.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4940 2.2371 -3.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0158 0.4582 -3.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9120 1.3719 -4.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9467 2.0551 -5.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2660 3.5930 -4.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1656 2.5214 -5.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2031 3.7176 -3.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8961 3.2369 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3710 3.6506 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1049 0.1899 2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8325 1.5383 4.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0720 1.3348 4.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7358 5.2341 3.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8071 3.8964 4.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2158 2.0962 2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6537 2.9387 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4330 2.9206 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1577 2.7232 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5598 0.9293 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1437 0.0795 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9064 -0.6769 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1866 0.0331 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.5791 -0.9708 -4.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3542 0.7018 -4.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4256 5.2519 0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2297 5.6401 -2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9486 4.0767 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6447 5.0873 -1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2081 5.4098 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0449 7.3191 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8729 7.6090 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4325 7.0909 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0007017 (SPF-5506-A4)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 -1.192 -5.597 2.305 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.281 -5.475 1.128 0.00 0.00 C+0 HETATM 3 C UNK 0 0.383 -6.846 0.828 0.00 0.00 C+0 HETATM 4 C UNK 0 1.168 -7.234 2.085 0.00 0.00 C+0 HETATM 5 C UNK 0 1.202 -6.793 -0.372 0.00 0.00 C+0 HETATM 6 N UNK 0 2.317 -5.779 -0.232 0.00 0.00 N+0 HETATM 7 C UNK 0 3.084 -5.535 -1.358 0.00 0.00 C+0 HETATM 8 O UNK 0 2.841 -6.197 -2.426 0.00 0.00 O+0 HETATM 9 C UNK 0 4.159 -4.550 -1.458 0.00 0.00 C+0 HETATM 10 C UNK 0 4.296 -3.695 -0.215 0.00 0.00 C+0 HETATM 11 O UNK 0 5.477 -2.967 -0.356 0.00 0.00 O+0 HETATM 12 N UNK 0 3.948 -3.772 -2.667 0.00 0.00 N+0 HETATM 13 C UNK 0 4.026 -2.411 -2.926 0.00 0.00 C+0 HETATM 14 O UNK 0 4.373 -1.646 -2.001 0.00 0.00 O+0 HETATM 15 C UNK 0 3.693 -1.909 -4.231 0.00 0.00 C+0 HETATM 16 C UNK 0 4.633 -2.113 -5.385 0.00 0.00 C+0 HETATM 17 C UNK 0 3.789 -1.466 -6.495 0.00 0.00 C+0 HETATM 18 C UNK 0 2.715 -0.628 -5.772 0.00 0.00 C+0 HETATM 19 N UNK 0 3.347 -0.530 -4.435 0.00 0.00 N+0 HETATM 20 C UNK 0 3.424 0.595 -3.641 0.00 0.00 C+0 HETATM 21 O UNK 0 4.200 0.610 -2.645 0.00 0.00 O+0 HETATM 22 C UNK 0 2.638 1.844 -3.837 0.00 0.00 C+0 HETATM 23 C UNK 0 1.175 1.472 -3.926 0.00 0.00 C+0 HETATM 24 C UNK 0 3.017 2.510 -5.170 0.00 0.00 C+0 HETATM 25 N UNK 0 2.888 2.771 -2.753 0.00 0.00 N+0 HETATM 26 C UNK 0 2.732 2.445 -1.408 0.00 0.00 C+0 HETATM 27 O UNK 0 2.368 1.253 -1.149 0.00 0.00 O+0 HETATM 28 C UNK 0 2.947 3.343 -0.240 0.00 0.00 C+0 HETATM 29 N UNK 0 3.844 2.859 0.766 0.00 0.00 N+0 HETATM 30 C UNK 0 4.183 1.577 1.169 0.00 0.00 C+0 HETATM 31 O UNK 0 3.709 0.545 0.665 0.00 0.00 O+0 HETATM 32 C UNK 0 5.216 1.362 2.267 0.00 0.00 C+0 HETATM 33 C UNK 0 4.982 1.891 3.569 0.00 0.00 C+0 HETATM 34 C UNK 0 4.796 3.334 3.763 0.00 0.00 C+0 HETATM 35 N UNK 0 5.871 4.224 3.931 0.00 0.00 N+0 HETATM 36 O UNK 0 3.620 3.781 3.781 0.00 0.00 O+0 HETATM 37 N UNK 0 6.489 1.460 1.612 0.00 0.00 N+0 HETATM 38 C UNK 0 6.836 0.801 0.446 0.00 0.00 C+0 HETATM 39 O UNK 0 6.052 0.020 -0.128 0.00 0.00 O+0 HETATM 40 C UNK 0 8.177 1.001 -0.221 0.00 0.00 C+0 HETATM 41 C UNK 0 8.399 2.502 -0.318 0.00 0.00 C+0 HETATM 42 C UNK 0 9.238 0.318 0.574 0.00 0.00 C+0 HETATM 43 N UNK 0 8.113 0.476 -1.575 0.00 0.00 N+0 HETATM 44 C UNK 0 9.146 0.499 -2.520 0.00 0.00 C+0 HETATM 45 C UNK 0 9.002 -0.048 -3.893 0.00 0.00 C+0 HETATM 46 O UNK 0 10.279 1.023 -2.180 0.00 0.00 O+0 HETATM 47 C UNK 0 3.191 4.766 -0.525 0.00 0.00 C+0 HETATM 48 C UNK 0 4.419 5.053 -1.362 0.00 0.00 C+0 HETATM 49 C UNK 0 1.963 5.511 -1.003 0.00 0.00 C+0 HETATM 50 C UNK 0 2.343 6.951 -1.236 0.00 0.00 C+0 HETATM 51 C UNK 0 0.455 -6.302 -1.577 0.00 0.00 C+0 HETATM 52 O UNK 0 0.548 -5.013 -1.713 0.00 0.00 O+0 HETATM 53 N UNK 0 -0.284 -6.971 -2.547 0.00 0.00 N+0 HETATM 54 C UNK 0 -0.840 -6.169 -3.659 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.550 -7.269 -4.513 0.00 0.00 C+0 HETATM 56 C UNK 0 0.243 -5.590 -4.473 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.873 -5.242 -3.274 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.873 -5.810 -2.666 0.00 0.00 O+0 HETATM 59 N UNK 0 -1.981 -3.861 -3.420 0.00 0.00 N+0 HETATM 60 C UNK 0 -1.107 -2.803 -3.896 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.176 -1.824 -2.664 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.186 -2.484 -1.738 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.114 -3.047 -2.946 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.494 -1.890 -3.689 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.956 -0.998 -2.685 0.00 0.00 O+0 HETATM 66 N UNK 0 -3.617 -1.252 -4.871 0.00 0.00 N+0 HETATM 67 C UNK 0 -4.071 0.175 -4.937 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.312 0.608 -6.295 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.777 2.008 -6.548 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.100 2.367 -5.931 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.770 3.069 -6.078 0.00 0.00 C+0 HETATM 72 C UNK 0 -5.227 0.343 -3.949 0.00 0.00 C+0 HETATM 73 O UNK 0 -6.138 -0.479 -4.090 0.00 0.00 O+0 HETATM 74 N UNK 0 -5.062 1.377 -3.037 0.00 0.00 N+0 HETATM 75 C UNK 0 -5.918 1.842 -1.907 0.00 0.00 C+0 HETATM 76 C UNK 0 -7.000 0.797 -1.875 0.00 0.00 C+0 HETATM 77 C UNK 0 -8.067 0.821 -0.884 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.577 0.686 0.517 0.00 0.00 C+0 HETATM 79 C UNK 0 -9.062 1.952 -1.044 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.985 1.922 -0.816 0.00 0.00 C+0 HETATM 81 O UNK 0 -3.804 1.351 -0.959 0.00 0.00 O+0 HETATM 82 N UNK 0 -5.126 2.538 0.430 0.00 0.00 N+0 HETATM 83 C UNK 0 -4.065 2.499 1.429 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.952 3.431 0.741 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.341 1.229 1.573 0.00 0.00 C+0 HETATM 86 C UNK 0 -4.299 3.225 2.671 0.00 0.00 C+0 HETATM 87 O UNK 0 -4.596 4.487 2.626 0.00 0.00 O+0 HETATM 88 N UNK 0 -4.241 2.716 3.989 0.00 0.00 N+0 HETATM 89 C UNK 0 -4.237 1.328 4.391 0.00 0.00 C+0 HETATM 90 C UNK 0 -5.415 1.438 5.441 0.00 0.00 C+0 HETATM 91 C UNK 0 -5.103 2.720 6.154 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.095 3.433 5.245 0.00 0.00 C+0 HETATM 93 C UNK 0 -2.740 3.272 5.856 0.00 0.00 C+0 HETATM 94 O UNK 0 -2.735 3.414 7.139 0.00 0.00 O+0 HETATM 95 N UNK 0 -1.606 3.000 5.115 0.00 0.00 N+0 HETATM 96 C UNK 0 -0.285 2.836 5.642 0.00 0.00 C+0 HETATM 97 C UNK 0 0.014 1.378 5.904 0.00 0.00 C+0 HETATM 98 O UNK 0 1.311 1.288 6.415 0.00 0.00 O+0 HETATM 99 C UNK 0 0.167 3.731 6.733 0.00 0.00 C+0 HETATM 100 C UNK 0 0.258 5.181 6.427 0.00 0.00 C+0 HETATM 101 C UNK 0 1.252 5.461 5.291 0.00 0.00 C+0 HETATM 102 C UNK 0 -1.000 5.882 6.064 0.00 0.00 C+0 HETATM 103 H UNK 0 -2.136 -5.075 2.055 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.734 -5.142 3.215 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.403 -6.668 2.576 0.00 0.00 H+0 HETATM 106 H UNK 0 0.448 -4.681 1.258 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.873 -5.239 0.208 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.455 -7.541 0.746 0.00 0.00 H+0 HETATM 109 H UNK 0 2.043 -6.569 2.256 0.00 0.00 H+0 HETATM 110 H UNK 0 1.547 -8.258 1.943 0.00 0.00 H+0 HETATM 111 H UNK 0 0.500 -7.254 2.980 0.00 0.00 H+0 HETATM 112 H UNK 0 1.674 -7.704 -0.695 0.00 0.00 H+0 HETATM 113 H UNK 0 2.423 -5.350 0.668 0.00 0.00 H+0 HETATM 114 H UNK 0 5.181 -5.009 -1.573 0.00 0.00 H+0 HETATM 115 H UNK 0 4.287 -4.286 0.690 0.00 0.00 H+0 HETATM 116 H UNK 0 3.465 -2.949 -0.177 0.00 0.00 H+0 HETATM 117 H UNK 0 6.233 -3.364 0.131 0.00 0.00 H+0 HETATM 118 H UNK 0 3.687 -4.393 -3.494 0.00 0.00 H+0 HETATM 119 H UNK 0 2.752 -2.529 -4.608 0.00 0.00 H+0 HETATM 120 H UNK 0 4.711 -3.195 -5.565 0.00 0.00 H+0 HETATM 121 H UNK 0 5.577 -1.589 -5.241 0.00 0.00 H+0 HETATM 122 H UNK 0 4.409 -0.809 -7.121 0.00 0.00 H+0 HETATM 123 H UNK 0 3.290 -2.266 -7.058 0.00 0.00 H+0 HETATM 124 H UNK 0 2.627 0.303 -6.294 0.00 0.00 H+0 HETATM 125 H UNK 0 1.750 -1.151 -5.729 0.00 0.00 H+0 HETATM 126 H UNK 0 0.494 2.237 -3.485 0.00 0.00 H+0 HETATM 127 H UNK 0 1.016 0.458 -3.463 0.00 0.00 H+0 HETATM 128 H UNK 0 0.912 1.372 -4.992 0.00 0.00 H+0 HETATM 129 H UNK 0 3.947 2.055 -5.527 0.00 0.00 H+0 HETATM 130 H UNK 0 3.266 3.593 -4.984 0.00 0.00 H+0 HETATM 131 H UNK 0 2.166 2.521 -5.849 0.00 0.00 H+0 HETATM 132 H UNK 0 3.203 3.718 -3.034 0.00 0.00 H+0 HETATM 133 H UNK 0 1.896 3.237 0.265 0.00 0.00 H+0 HETATM 134 H UNK 0 4.371 3.651 1.282 0.00 0.00 H+0 HETATM 135 H UNK 0 5.105 0.190 2.371 0.00 0.00 H+0 HETATM 136 H UNK 0 5.832 1.538 4.259 0.00 0.00 H+0 HETATM 137 H UNK 0 4.072 1.335 4.021 0.00 0.00 H+0 HETATM 138 H UNK 0 5.736 5.234 3.732 0.00 0.00 H+0 HETATM 139 H UNK 0 6.807 3.896 4.252 0.00 0.00 H+0 HETATM 140 H UNK 0 7.216 2.096 2.070 0.00 0.00 H+0 HETATM 141 H UNK 0 8.654 2.939 0.671 0.00 0.00 H+0 HETATM 142 H UNK 0 7.433 2.921 -0.700 0.00 0.00 H+0 HETATM 143 H UNK 0 9.158 2.723 -1.075 0.00 0.00 H+0 HETATM 144 H UNK 0 9.560 0.929 1.444 0.00 0.00 H+0 HETATM 145 H UNK 0 10.144 0.080 -0.061 0.00 0.00 H+0 HETATM 146 H UNK 0 8.906 -0.677 0.968 0.00 0.00 H+0 HETATM 147 H UNK 0 7.187 0.033 -1.904 0.00 0.00 H+0 HETATM 148 H UNK 0 7.923 -0.273 -4.108 0.00 0.00 H+0 HETATM 149 H UNK 0 9.579 -0.971 -4.044 0.00 0.00 H+0 HETATM 150 H UNK 0 9.354 0.702 -4.633 0.00 0.00 H+0 HETATM 151 H UNK 0 3.426 5.252 0.485 0.00 0.00 H+0 HETATM 152 H UNK 0 4.230 5.640 -2.264 0.00 0.00 H+0 HETATM 153 H UNK 0 4.949 4.077 -1.552 0.00 0.00 H+0 HETATM 154 H UNK 0 5.188 5.665 -0.779 0.00 0.00 H+0 HETATM 155 H UNK 0 1.645 5.087 -1.956 0.00 0.00 H+0 HETATM 156 H UNK 0 1.208 5.410 -0.196 0.00 0.00 H+0 HETATM 157 H UNK 0 2.045 7.319 -2.229 0.00 0.00 H+0 HETATM 158 H UNK 0 1.873 7.609 -0.448 0.00 0.00 H+0 HETATM 159 H UNK 0 3.433 7.091 -1.125 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.459 -7.969 -2.519 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.283 -6.843 -5.185 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.037 -7.990 -3.802 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.758 -7.868 -5.018 0.00 0.00 H+0 HETATM 164 H UNK 0 0.804 -6.483 -4.931 0.00 0.00 H+0 HETATM 165 H UNK 0 0.990 -4.988 -3.934 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.165 -5.086 -5.390 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.075 -3.061 -4.071 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.510 -2.362 -4.786 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.197 -1.849 -2.175 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.466 -0.825 -2.980 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.859 -3.381 -1.255 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.772 -1.843 -1.121 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.920 -3.596 -2.510 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.422 -1.666 -5.803 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.267 0.765 -4.428 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.384 0.498 -6.957 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.108 -0.038 -6.816 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.874 2.121 -7.665 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.595 3.106 -6.653 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.051 2.921 -4.992 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.771 1.495 -5.814 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.984 2.654 -5.451 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.330 3.586 -6.964 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.281 3.891 -5.512 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.161 1.969 -3.133 0.00 0.00 H+0 HETATM 186 H UNK 0 -6.360 2.793 -2.210 0.00 0.00 H+0 HETATM 187 H UNK 0 -7.454 0.872 -2.925 0.00 0.00 H+0 HETATM 188 H UNK 0 -6.479 -0.197 -1.883 0.00 0.00 H+0 HETATM 189 H UNK 0 -8.695 -0.119 -1.068 0.00 0.00 H+0 HETATM 190 H UNK 0 -6.527 0.267 0.537 0.00 0.00 H+0 HETATM 191 H UNK 0 -7.717 1.571 1.158 0.00 0.00 H+0 HETATM 192 H UNK 0 -8.143 -0.140 1.078 0.00 0.00 H+0 HETATM 193 H UNK 0 -8.830 2.613 -1.902 0.00 0.00 H+0 HETATM 194 H UNK 0 -9.214 2.534 -0.100 0.00 0.00 H+0 HETATM 195 H UNK 0 -10.100 1.560 -1.266 0.00 0.00 H+0 HETATM 196 H UNK 0 -5.988 3.046 0.676 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.760 3.047 -0.253 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.366 4.430 0.669 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.069 3.292 1.371 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.455 1.183 0.822 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.778 1.192 2.524 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.918 0.292 1.463 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.588 0.630 3.620 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.385 1.014 4.990 0.00 0.00 H+0 HETATM 205 H UNK 0 -5.430 0.536 6.063 0.00 0.00 H+0 HETATM 206 H UNK 0 -6.334 1.490 4.835 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.580 2.438 7.116 0.00 0.00 H+0 HETATM 208 H UNK 0 -5.992 3.351 6.317 0.00 0.00 H+0 HETATM 209 H UNK 0 -4.383 4.481 5.142 0.00 0.00 H+0 HETATM 210 H UNK 0 -1.731 2.915 4.063 0.00 0.00 H+0 HETATM 211 H UNK 0 0.449 3.097 4.774 0.00 0.00 H+0 HETATM 212 H UNK 0 -0.744 0.890 6.553 0.00 0.00 H+0 HETATM 213 H UNK 0 0.070 0.878 4.890 0.00 0.00 H+0 HETATM 214 H UNK 0 1.853 0.606 5.990 0.00 0.00 H+0 HETATM 215 H UNK 0 1.202 3.408 7.069 0.00 0.00 H+0 HETATM 216 H UNK 0 -0.536 3.618 7.600 0.00 0.00 H+0 HETATM 217 H UNK 0 0.671 5.713 7.330 0.00 0.00 H+0 HETATM 218 H UNK 0 2.282 5.256 5.624 0.00 0.00 H+0 HETATM 219 H UNK 0 1.170 6.576 5.115 0.00 0.00 H+0 HETATM 220 H UNK 0 0.960 4.982 4.345 0.00 0.00 H+0 HETATM 221 H UNK 0 -0.710 6.989 5.973 0.00 0.00 H+0 HETATM 222 H UNK 0 -1.771 5.879 6.838 0.00 0.00 H+0 HETATM 223 H UNK 0 -1.385 5.642 5.037 0.00 0.00 H+0 CONECT 1 2 103 104 105 CONECT 2 1 3 106 107 CONECT 3 2 4 5 108 CONECT 4 3 109 110 111 CONECT 5 3 6 51 112 CONECT 6 5 7 113 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 12 114 CONECT 10 9 11 115 116 CONECT 11 10 117 CONECT 12 9 13 118 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 19 119 CONECT 16 15 17 120 121 CONECT 17 16 18 122 123 CONECT 18 17 19 124 125 CONECT 19 18 20 15 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 25 CONECT 23 22 126 127 128 CONECT 24 22 129 130 131 CONECT 25 22 26 132 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 47 133 CONECT 29 28 30 134 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 37 135 CONECT 33 32 34 136 137 CONECT 34 33 35 36 CONECT 35 34 138 139 CONECT 36 34 CONECT 37 32 38 140 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 42 43 CONECT 41 40 141 142 143 CONECT 42 40 144 145 146 CONECT 43 40 44 147 CONECT 44 43 45 46 CONECT 45 44 148 149 150 CONECT 46 44 CONECT 47 28 48 49 151 CONECT 48 47 152 153 154 CONECT 49 47 50 155 156 CONECT 50 49 157 158 159 CONECT 51 5 52 53 CONECT 52 51 CONECT 53 51 54 160 CONECT 54 53 55 56 57 CONECT 55 54 161 162 163 CONECT 56 54 164 165 166 CONECT 57 54 58 59 CONECT 58 57 CONECT 59 57 60 63 CONECT 60 59 61 167 168 CONECT 61 60 62 169 170 CONECT 62 61 63 171 172 CONECT 63 62 64 59 173 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 174 CONECT 67 66 68 72 175 CONECT 68 67 69 176 177 CONECT 69 68 70 71 178 CONECT 70 69 179 180 181 CONECT 71 69 182 183 184 CONECT 72 67 73 74 CONECT 73 72 CONECT 74 72 75 185 CONECT 75 74 76 80 186 CONECT 76 75 77 187 188 CONECT 77 76 78 79 189 CONECT 78 77 190 191 192 CONECT 79 77 193 194 195 CONECT 80 75 81 82 CONECT 81 80 CONECT 82 80 83 196 CONECT 83 82 84 85 86 CONECT 84 83 197 198 199 CONECT 85 83 200 201 202 CONECT 86 83 87 88 CONECT 87 86 CONECT 88 86 89 92 CONECT 89 88 90 203 204 CONECT 90 89 91 205 206 CONECT 91 90 92 207 208 CONECT 92 91 93 88 209 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 210 CONECT 96 95 97 99 211 CONECT 97 96 98 212 213 CONECT 98 97 214 CONECT 99 96 100 215 216 CONECT 100 99 101 102 217 CONECT 101 100 218 219 220 CONECT 102 100 221 222 223 CONECT 103 1 CONECT 104 1 CONECT 105 1 CONECT 106 2 CONECT 107 2 CONECT 108 3 CONECT 109 4 CONECT 110 4 CONECT 111 4 CONECT 112 5 CONECT 113 6 CONECT 114 9 CONECT 115 10 CONECT 116 10 CONECT 117 11 CONECT 118 12 CONECT 119 15 CONECT 120 16 CONECT 121 16 CONECT 122 17 CONECT 123 17 CONECT 124 18 CONECT 125 18 CONECT 126 23 CONECT 127 23 CONECT 128 23 CONECT 129 24 CONECT 130 24 CONECT 131 24 CONECT 132 25 CONECT 133 28 CONECT 134 29 CONECT 135 32 CONECT 136 33 CONECT 137 33 CONECT 138 35 CONECT 139 35 CONECT 140 37 CONECT 141 41 CONECT 142 41 CONECT 143 41 CONECT 144 42 CONECT 145 42 CONECT 146 42 CONECT 147 43 CONECT 148 45 CONECT 149 45 CONECT 150 45 CONECT 151 47 CONECT 152 48 CONECT 153 48 CONECT 154 48 CONECT 155 49 CONECT 156 49 CONECT 157 50 CONECT 158 50 CONECT 159 50 CONECT 160 53 CONECT 161 55 CONECT 162 55 CONECT 163 55 CONECT 164 56 CONECT 165 56 CONECT 166 56 CONECT 167 60 CONECT 168 60 CONECT 169 61 CONECT 170 61 CONECT 171 62 CONECT 172 62 CONECT 173 63 CONECT 174 66 CONECT 175 67 CONECT 176 68 CONECT 177 68 CONECT 178 69 CONECT 179 70 CONECT 180 70 CONECT 181 70 CONECT 182 71 CONECT 183 71 CONECT 184 71 CONECT 185 74 CONECT 186 75 CONECT 187 76 CONECT 188 76 CONECT 189 77 CONECT 190 78 CONECT 191 78 CONECT 192 78 CONECT 193 79 CONECT 194 79 CONECT 195 79 CONECT 196 82 CONECT 197 84 CONECT 198 84 CONECT 199 84 CONECT 200 85 CONECT 201 85 CONECT 202 85 CONECT 203 89 CONECT 204 89 CONECT 205 90 CONECT 206 90 CONECT 207 91 CONECT 208 91 CONECT 209 92 CONECT 210 95 CONECT 211 96 CONECT 212 97 CONECT 213 97 CONECT 214 98 CONECT 215 99 CONECT 216 99 CONECT 217 100 CONECT 218 101 CONECT 219 101 CONECT 220 101 CONECT 221 102 CONECT 222 102 CONECT 223 102 MASTER 0 0 0 0 0 0 0 0 223 0 450 0 END SMILES for NP0007017 (SPF-5506-A4)[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0007017 (SPF-5506-A4)InChI=1S/C70H121N15O17/c1-20-40(9)52(77-55(91)46(34-51(71)89)76-63(99)67(12,13)79-42(11)88)61(97)81-70(18,19)66(102)85-30-24-27-50(85)60(96)75-47(36-87)56(92)78-53(41(10)21-2)62(98)82-69(16,17)65(101)84-29-23-26-49(84)59(95)74-44(32-38(5)6)54(90)73-45(33-39(7)8)57(93)80-68(14,15)64(100)83-28-22-25-48(83)58(94)72-43(35-86)31-37(3)4/h37-41,43-50,52-53,86-87H,20-36H2,1-19H3,(H2,71,89)(H,72,94)(H,73,90)(H,74,95)(H,75,96)(H,76,99)(H,77,91)(H,78,92)(H,79,88)(H,80,93)(H,81,97)(H,82,98)/t40-,41-,43-,44-,45-,46-,47-,48-,49-,50-,52-,53-/m0/s1 3D Structure for NP0007017 (SPF-5506-A4) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C70H121N15O17 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1444.8260 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1443.90649 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-(2-acetamido-2-methylpropanamido)-N-[(1S,2S)-1-({1-[(2S)-2-{[(1S)-2-hydroxy-1-{[(1S,2S)-1-({1-[(2S)-2-{[(1S)-1-{[(1S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]butanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-(2-acetamido-2-methylpropanamido)-N-[(1S,2S)-1-({1-[(2S)-2-{[(1S)-2-hydroxy-1-{[(1S,2S)-1-({1-[(2S)-2-{[(1S)-1-{[(1S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]succinamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(C)=O)[C@@H](C)CC)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)CC(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H121N15O17/c1-20-40(9)52(77-55(91)46(34-51(71)89)76-63(99)67(12,13)79-42(11)88)61(97)81-70(18,19)66(102)85-30-24-27-50(85)60(96)75-47(36-87)56(92)78-53(41(10)21-2)62(98)82-69(16,17)65(101)84-29-23-26-49(84)59(95)74-44(32-38(5)6)54(90)73-45(33-39(7)8)57(93)80-68(14,15)64(100)83-28-22-25-48(83)58(94)72-43(35-86)31-37(3)4/h37-41,43-50,52-53,86-87H,20-36H2,1-19H3,(H2,71,89)(H,72,94)(H,73,90)(H,74,95)(H,75,96)(H,76,99)(H,77,91)(H,78,92)(H,79,88)(H,80,93)(H,81,97)(H,82,98)/t40-,41-,43-,44-,45-,46-,47-,48-,49-,50-,52-,53-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YZVYIHVCDFXXEZ-PQPDOUHQSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA015378 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17284173 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16127332 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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