Showing NP-Card for SCH 40832 (NP0023673)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:44:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023673 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | SCH 40832 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | SCH 40832 is found in Micromonospora carbonacea. It was first documented in 1998 (PMID: 9544944). Based on a literature review very few articles have been published on Antibiotic Sch 40832. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023673 (SCH 40832)
Mrv1652307042108203D
237248 0 0 0 0 999 V2000
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M END
3D MOL for NP0023673 (SCH 40832)
RDKit 3D
237248 0 0 0 0 0 0 0 0999 V2000
2.1827 0.8594 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0023673 (SCH 40832)
Mrv1652307042108203D
237248 0 0 0 0 999 V2000
2.1827 0.8594 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 2.2136 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5705 2.7224 -0.5474 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3335 3.1760 -1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5092 4.4555 -1.7378 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9476 2.3765 -2.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0324 3.0264 -3.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4262 1.0653 -2.6832 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2715 0.3476 -1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9161 -0.6663 -2.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5616 0.5475 -0.4097 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7180 1.4042 -0.0532 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4523 2.0054 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9712 0.9070 -0.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7624 1.5467 -1.0710 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5685 0.5792 -1.9117 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0197 0.5824 -1.4075 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.5298 -0.7421 1.2545 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.4125 11.8906 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4398 10.4315 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9105 0.6121 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8683 3.2143 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4885 3.8363 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0684 4.5573 -3.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6296 4.5939 -4.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7137 5.0117 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
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33 34 1 0 0 0 0
34 35 1 0 0 0 0
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60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 1 0 0 0
63 66 1 0 0 0 0
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62 68 1 0 0 0 0
68 69 1 0 0 0 0
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98101 2 0 0 0 0
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102103 1 0 0 0 0
103104 1 0 0 0 0
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105106 2 0 0 0 0
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108109 2 3 0 0 0
108110 1 0 0 0 0
110111 2 0 0 0 0
110112 1 0 0 0 0
112113 1 0 0 0 0
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102119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
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132 2 1 0 0 0 0
32 15 1 0 0 0 0
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13143 1 0 0 0 0
13144 1 0 0 0 0
15145 1 6 0 0 0
16146 1 0 0 0 0
16147 1 0 0 0 0
17148 1 1 0 0 0
19149 1 1 0 0 0
20150 1 0 0 0 0
20151 1 0 0 0 0
21152 1 1 0 0 0
22153 1 0 0 0 0
23154 1 6 0 0 0
24155 1 0 0 0 0
25156 1 1 0 0 0
26157 1 0 0 0 0
26158 1 0 0 0 0
26159 1 0 0 0 0
28160 1 1 0 0 0
29161 1 0 0 0 0
30162 1 6 0 0 0
31163 1 0 0 0 0
31164 1 0 0 0 0
31165 1 0 0 0 0
33166 1 0 0 0 0
34167 1 6 0 0 0
35168 1 0 0 0 0
36169 1 0 0 0 0
39170 1 1 0 0 0
40171 1 0 0 0 0
40172 1 0 0 0 0
40173 1 0 0 0 0
41174 1 0 0 0 0
42175 1 0 0 0 0
46176 1 6 0 0 0
47177 1 0 0 0 0
51178 1 6 0 0 0
52179 1 0 0 0 0
52180 1 0 0 0 0
52181 1 0 0 0 0
53182 1 1 0 0 0
54183 1 0 0 0 0
58184 1 0 0 0 0
62185 1 6 0 0 0
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65189 1 0 0 0 0
66190 1 0 0 0 0
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68195 1 0 0 0 0
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79203 1 0 0 0 0
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100219 1 0 0 0 0
103220 1 0 0 0 0
103221 1 0 0 0 0
104222 1 0 0 0 0
107223 1 0 0 0 0
109224 1 0 0 0 0
109225 1 0 0 0 0
112226 1 0 0 0 0
114227 1 0 0 0 0
114228 1 0 0 0 0
118229 1 0 0 0 0
118230 1 0 0 0 0
118231 1 0 0 0 0
120232 1 6 0 0 0
122233 1 0 0 0 0
126234 1 0 0 0 0
130235 1 0 0 0 0
130236 1 0 0 0 0
131237 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023673
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1(N=C(SC([H])([H])[H])[C@]2([H])N1[C@]1([H])C3=C([H])SC(=N3)[C@@]3([H])N([H])C(=O)C4=C([H])SC(=N4)[C@]([H])(N([H])C(=O)[C@@]4([H])N=C(SC4([H])[H])\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)[C@@]1(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)[C@@]([H])(N([H])[C@]1([H])C([H])=C([H])C4=C(C([H])=C(N=C4[C@]1([H])O[H])C(=O)O[C@@]3([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C3([H])[H])C1([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)OC([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C84H104N18O26S5/c1-17-44-74-94-49(27-130-74)71(116)99-63(82(14,122)18-2)77-95-48(28-132-77)69(114)98-58-39(11)127-79(120)46-23-43(36(8)104)42-19-20-45(62(109)59(42)91-46)90-57(38(10)124-55-25-53(61(108)41(13)126-55)128-54-24-52(106)60(107)40(12)125-54)73(118)87-32(4)66(111)85-31(3)65(110)86-34(6)68(113)100-83(81-96-50(29-133-81)70(115)97-56(37(9)105)72(117)92-44)22-21-51-75(129-16)101-84(30-103,102(51)64(83)47-26-131-76(58)93-47)80(121)89-33(5)67(112)88-35(7)78(119)123-15/h17,19-20,23,26,28-29,36-41,45,49,51-58,60-64,90,103-109,122H,3-7,18,21-22,24-25,27,30H2,1-2,8-16H3,(H,85,111)(H,86,110)(H,87,118)(H,88,112)(H,89,121)(H,92,117)(H,97,115)(H,98,114)(H,99,116)(H,100,113)/b44-17-/t36-,37+,38+,39-,40+,41-,45+,49-,51+,52+,53+,54-,55-,56-,57-,58-,60+,61-,62+,63-,64+,82+,83+,84-/m0/s1
> <INCHI_KEY>
VRYFRHOXPARBLS-CATFIOGKSA-N
> <FORMULA>
C84H104N18O26S5
> <MOLECULAR_WEIGHT>
1942.16
> <EXACT_MASS>
1940.597271411
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_ATOM_COUNT>
237
> <JCHEM_AVERAGE_POLARIZABILITY>
195.25363423862873
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl 2-(2-{[(1R,8S,11Z,15R,18R,25S,26S,35R,37S,51R,54R,56S,62R)-37-[(1R)-1-{[(2S,4R,5S,6S)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}ethyl]-11-ethylidene-62-hydroxy-18-[(2R)-2-hydroxybutan-2-yl]-8-[(1R)-1-hydroxyethyl]-63-[(1S)-1-hydroxyethyl]-54-(hydroxymethyl)-26-methyl-40,43,46-trimethylidene-52-(methylsulfanyl)-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,59-tetrathia-7,10,17,24,30,36,39,42,45,48,53,55,61,65,66,67-hexadecaazadecacyclo[23.23.12.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{57,60}.0^{1,56}.0^{51,55}]heptahexaconta-2(67),4,12(66),19(65),21,29(64),30,32(63),33,52,57,60-dodecaen-54-yl]formamido}prop-2-enamido)prop-2-enoate
> <ALOGPS_LOGP>
2.02
> <JCHEM_LOGP>
-1.3400825336666682
> <ALOGPS_LOGS>
-5.18
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.325652859004263
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.797553131861722
> <JCHEM_PKA_STRONGEST_BASIC>
6.358590261796576
> <JCHEM_POLAR_SURFACE_AREA>
633.91
> <JCHEM_REFRACTIVITY>
476.92070000000035
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.27e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(2-{[(1R,8S,11Z,15R,18R,25S,26S,35R,37S,51R,54R,56S,62R)-37-[(1R)-1-{[(2S,4R,5S,6S)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}ethyl]-11-ethylidene-62-hydroxy-18-[(2R)-2-hydroxybutan-2-yl]-8-[(1R)-1-hydroxyethyl]-63-[(1S)-1-hydroxyethyl]-54-(hydroxymethyl)-26-methyl-40,43,46-trimethylidene-52-(methylsulfanyl)-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,59-tetrathia-7,10,17,24,30,36,39,42,45,48,53,55,61,65,66,67-hexadecaazadecacyclo[23.23.12.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{57,60}.0^{1,56}.0^{51,55}]heptahexaconta-2(67),4,12(66),19(65),21,29(64),30,32(63),33,52,57,60-dodecaen-54-yl]formamido}prop-2-enamido)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023673 (SCH 40832)
RDKit 3D
237248 0 0 0 0 0 0 0 0999 V2000
2.1827 0.8594 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 2.2136 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5705 2.7224 -0.5474 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3335 3.1760 -1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5092 4.4555 -1.7378 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9476 2.3765 -2.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0324 3.0264 -3.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4262 1.0653 -2.6832 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2715 0.3476 -1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9161 -0.6663 -2.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5616 0.5475 -0.4097 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7180 1.4042 -0.0532 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4523 2.0054 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9712 0.9070 -0.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7624 1.5467 -1.0710 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5685 0.5792 -1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0197 0.5824 -1.4075 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8001 -0.4293 -1.8518 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3353 -1.2061 -0.8036 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7884 -2.5924 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6953 -3.5558 -0.0505 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1489 -4.8186 -0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0505 -3.5046 -0.7461 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0077 -4.2237 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4744 -2.1155 -1.0886 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8360 -1.9850 -2.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6858 -1.0976 -0.6621 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5382 1.9698 -1.7796 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6515 2.0613 -3.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5651 2.9785 -1.1913 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3764 4.0113 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6677 2.3590 -0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5877 -0.7002 0.3522 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5298 -0.7421 1.2545 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8724 -0.5679 2.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8379 -0.1067 3.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4721 -0.5325 3.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 -0.0049 3.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5648 0.9332 4.8011 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2216 1.1711 5.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1554 2.1232 4.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1125 -0.3483 3.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0112 -1.2398 2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1278 -1.7381 1.5646 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3574 -1.4062 1.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5857 -1.9308 1.2444 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1397 -2.9659 1.9884 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3636 -1.4713 1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7276 -0.3613 1.0159 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 -2.5312 1.7349 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4317 -2.7830 2.3080 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1475 -3.9665 3.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9875 -1.7088 3.2026 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0527 -2.0900 4.0711 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4231 -2.3142 3.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2273 -1.4479 4.4245 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0704 -3.4174 3.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4383 -3.4712 2.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5805 -4.9509 1.9746 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.9429 -5.4155 2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3795 -4.4468 2.6546 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1648 -6.6261 1.5127 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1890 -7.5880 2.7125 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5752 -7.8538 3.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4919 -6.9718 3.7802 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4435 -8.8673 2.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9478 -9.6992 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8858 -7.1595 0.3967 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5182 -7.4189 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0523 -8.5137 -1.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6483 -6.6821 -1.8444 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3130 -6.2653 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7166 -4.5183 -0.8885 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.2448 -4.4664 -1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2531 -5.5505 -2.4926 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3071 -3.4541 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6805 -2.8797 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7594 -1.8576 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9395 -3.0259 -3.0499 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2317 -2.6388 -4.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5952 -3.1178 -5.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0754 -1.6747 -4.1970 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3301 -0.6748 -5.2776 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7135 -0.0823 -5.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3781 0.3102 -5.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8341 -2.4005 -4.3359 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6678 -2.2391 -3.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9721 -3.3117 -3.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 -0.9982 -2.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7965 -0.6462 -2.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9022 0.8493 -2.0697 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5971 0.9724 -1.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9955 -0.1398 -2.4394 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5518 1.9925 -1.3582 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5699 1.9989 -2.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6489 2.9928 -2.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3837 2.3779 -1.1048 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5187 3.1636 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7840 3.9581 -1.6847 S 0 0 0 0 0 0 0 0 0 0 0 0
-10.0080 4.8065 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 3.2178 0.5736 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3145 2.4483 1.1021 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9294 1.1409 1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9469 1.3720 2.4526 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0217 3.3002 2.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023673 (SCH 40832)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 2.183 0.859 -0.316 0.00 0.00 C+0 HETATM 2 C UNK 0 2.262 2.214 -0.377 0.00 0.00 C+0 HETATM 3 N UNK 0 3.571 2.722 -0.547 0.00 0.00 N+0 HETATM 4 C UNK 0 4.333 3.176 -1.659 0.00 0.00 C+0 HETATM 5 O UNK 0 4.509 4.455 -1.738 0.00 0.00 O+0 HETATM 6 C UNK 0 4.948 2.377 -2.723 0.00 0.00 C+0 HETATM 7 C UNK 0 5.032 3.026 -3.913 0.00 0.00 C+0 HETATM 8 N UNK 0 5.426 1.065 -2.683 0.00 0.00 N+0 HETATM 9 C UNK 0 6.271 0.348 -1.824 0.00 0.00 C+0 HETATM 10 O UNK 0 6.916 -0.666 -2.327 0.00 0.00 O+0 HETATM 11 C UNK 0 6.562 0.548 -0.410 0.00 0.00 C+0 HETATM 12 C UNK 0 7.718 1.404 -0.053 0.00 0.00 C+0 HETATM 13 C UNK 0 7.452 2.005 1.324 0.00 0.00 C+0 HETATM 14 O UNK 0 8.971 0.907 -0.177 0.00 0.00 O+0 HETATM 15 C UNK 0 9.762 1.547 -1.071 0.00 0.00 C+0 HETATM 16 C UNK 0 10.569 0.579 -1.912 0.00 0.00 C+0 HETATM 17 C UNK 0 12.020 0.582 -1.408 0.00 0.00 C+0 HETATM 18 O UNK 0 12.800 -0.429 -1.852 0.00 0.00 O+0 HETATM 19 C UNK 0 13.335 -1.206 -0.804 0.00 0.00 C+0 HETATM 20 C UNK 0 12.788 -2.592 -0.835 0.00 0.00 C+0 HETATM 21 C UNK 0 13.695 -3.556 -0.051 0.00 0.00 C+0 HETATM 22 O UNK 0 13.149 -4.819 -0.133 0.00 0.00 O+0 HETATM 23 C UNK 0 15.050 -3.505 -0.746 0.00 0.00 C+0 HETATM 24 O UNK 0 16.008 -4.224 -0.034 0.00 0.00 O+0 HETATM 25 C UNK 0 15.474 -2.115 -1.089 0.00 0.00 C+0 HETATM 26 C UNK 0 15.836 -1.985 -2.577 0.00 0.00 C+0 HETATM 27 O UNK 0 14.686 -1.098 -0.662 0.00 0.00 O+0 HETATM 28 C UNK 0 12.538 1.970 -1.780 0.00 0.00 C+0 HETATM 29 O UNK 0 12.652 2.061 -3.152 0.00 0.00 O+0 HETATM 30 C UNK 0 11.565 2.978 -1.191 0.00 0.00 C+0 HETATM 31 C UNK 0 12.376 4.011 -0.445 0.00 0.00 C+0 HETATM 32 O UNK 0 10.668 2.359 -0.319 0.00 0.00 O+0 HETATM 33 N UNK 0 6.588 -0.700 0.352 0.00 0.00 N+0 HETATM 34 C UNK 0 5.530 -0.742 1.254 0.00 0.00 C+0 HETATM 35 C UNK 0 5.872 -0.568 2.713 0.00 0.00 C+0 HETATM 36 C UNK 0 4.838 -0.107 3.410 0.00 0.00 C+0 HETATM 37 C UNK 0 3.472 -0.533 3.034 0.00 0.00 C+0 HETATM 38 C UNK 0 2.367 -0.005 3.665 0.00 0.00 C+0 HETATM 39 C UNK 0 2.565 0.933 4.801 0.00 0.00 C+0 HETATM 40 C UNK 0 1.222 1.171 5.454 0.00 0.00 C+0 HETATM 41 O UNK 0 3.155 2.123 4.389 0.00 0.00 O+0 HETATM 42 C UNK 0 1.113 -0.348 3.232 0.00 0.00 C+0 HETATM 43 C UNK 0 1.011 -1.240 2.152 0.00 0.00 C+0 HETATM 44 N UNK 0 2.128 -1.738 1.565 0.00 0.00 N+0 HETATM 45 C UNK 0 3.357 -1.406 1.974 0.00 0.00 C+0 HETATM 46 C UNK 0 4.586 -1.931 1.244 0.00 0.00 C+0 HETATM 47 O UNK 0 5.140 -2.966 1.988 0.00 0.00 O+0 HETATM 48 C UNK 0 -0.364 -1.471 1.647 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.728 -0.361 1.016 0.00 0.00 O+0 HETATM 50 O UNK 0 -1.183 -2.531 1.735 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.432 -2.783 2.308 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.147 -3.966 3.260 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.987 -1.709 3.203 0.00 0.00 C+0 HETATM 54 N UNK 0 -4.053 -2.090 4.071 0.00 0.00 N+0 HETATM 55 C UNK 0 -5.423 -2.314 3.865 0.00 0.00 C+0 HETATM 56 O UNK 0 -6.227 -1.448 4.425 0.00 0.00 O+0 HETATM 57 C UNK 0 -6.070 -3.417 3.095 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.438 -3.471 2.813 0.00 0.00 C+0 HETATM 59 S UNK 0 -7.580 -4.951 1.975 0.00 0.00 S+0 HETATM 60 C UNK 0 -5.943 -5.415 2.019 0.00 0.00 C+0 HETATM 61 N UNK 0 -5.380 -4.447 2.655 0.00 0.00 N+0 HETATM 62 C UNK 0 -5.165 -6.626 1.513 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.189 -7.588 2.712 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.575 -7.854 3.203 0.00 0.00 C+0 HETATM 65 O UNK 0 -4.492 -6.972 3.780 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.444 -8.867 2.451 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.948 -9.699 1.331 0.00 0.00 C+0 HETATM 68 N UNK 0 -5.886 -7.160 0.397 0.00 0.00 N+0 HETATM 69 C UNK 0 -5.518 -7.419 -0.919 0.00 0.00 C+0 HETATM 70 O UNK 0 -6.052 -8.514 -1.399 0.00 0.00 O+0 HETATM 71 C UNK 0 -4.648 -6.682 -1.844 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.313 -6.265 -1.324 0.00 0.00 C+0 HETATM 73 S UNK 0 -3.717 -4.518 -0.889 0.00 0.00 S+0 HETATM 74 C UNK 0 -5.245 -4.466 -1.819 0.00 0.00 C+0 HETATM 75 N UNK 0 -5.253 -5.551 -2.493 0.00 0.00 N+0 HETATM 76 C UNK 0 -6.307 -3.454 -1.856 0.00 0.00 C+0 HETATM 77 C UNK 0 -6.681 -2.880 -0.693 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.759 -1.858 -0.691 0.00 0.00 C+0 HETATM 79 N UNK 0 -6.939 -3.026 -3.050 0.00 0.00 N+0 HETATM 80 C UNK 0 -6.232 -2.639 -4.245 0.00 0.00 C+0 HETATM 81 O UNK 0 -6.595 -3.118 -5.337 0.00 0.00 O+0 HETATM 82 C UNK 0 -5.075 -1.675 -4.197 0.00 0.00 C+0 HETATM 83 C UNK 0 -5.330 -0.675 -5.278 0.00 0.00 C+0 HETATM 84 C UNK 0 -6.713 -0.082 -5.004 0.00 0.00 C+0 HETATM 85 O UNK 0 -4.378 0.310 -5.390 0.00 0.00 O+0 HETATM 86 N UNK 0 -3.834 -2.401 -4.336 0.00 0.00 N+0 HETATM 87 C UNK 0 -2.668 -2.239 -3.571 0.00 0.00 C+0 HETATM 88 O UNK 0 -1.972 -3.312 -3.410 0.00 0.00 O+0 HETATM 89 C UNK 0 -2.158 -0.998 -2.944 0.00 0.00 C+0 HETATM 90 C UNK 0 -0.797 -0.646 -2.855 0.00 0.00 C+0 HETATM 91 S UNK 0 -0.902 0.849 -2.070 0.00 0.00 S+0 HETATM 92 C UNK 0 -2.597 0.972 -1.889 0.00 0.00 C+0 HETATM 93 N UNK 0 -2.995 -0.140 -2.439 0.00 0.00 N+0 HETATM 94 C UNK 0 -3.552 1.992 -1.358 0.00 0.00 C+0 HETATM 95 C UNK 0 -4.570 1.999 -2.574 0.00 0.00 C+0 HETATM 96 C UNK 0 -5.649 2.993 -2.284 0.00 0.00 C+0 HETATM 97 C UNK 0 -6.384 2.378 -1.105 0.00 0.00 C+0 HETATM 98 C UNK 0 -7.519 3.164 -0.673 0.00 0.00 C+0 HETATM 99 S UNK 0 -8.784 3.958 -1.685 0.00 0.00 S+0 HETATM 100 C UNK 0 -10.008 4.806 -0.642 0.00 0.00 C+0 HETATM 101 N UNK 0 -7.500 3.218 0.574 0.00 0.00 N+0 HETATM 102 C UNK 0 -6.314 2.448 1.102 0.00 0.00 C+0 HETATM 103 C UNK 0 -6.929 1.141 1.475 0.00 0.00 C+0 HETATM 104 O UNK 0 -7.947 1.372 2.453 0.00 0.00 O+0 HETATM 105 C UNK 0 -6.022 3.300 2.311 0.00 0.00 C+0 HETATM 106 O UNK 0 -5.497 2.734 3.281 0.00 0.00 O+0 HETATM 107 N UNK 0 -6.334 4.667 2.325 0.00 0.00 N+0 HETATM 108 C UNK 0 -6.162 5.647 3.302 0.00 0.00 C+0 HETATM 109 C UNK 0 -5.611 5.340 4.463 0.00 0.00 C+0 HETATM 110 C UNK 0 -6.576 7.054 3.160 0.00 0.00 C+0 HETATM 111 O UNK 0 -6.349 7.817 4.122 0.00 0.00 O+0 HETATM 112 N UNK 0 -7.201 7.492 1.982 0.00 0.00 N+0 HETATM 113 C UNK 0 -7.654 8.815 1.710 0.00 0.00 C+0 HETATM 114 C UNK 0 -7.544 9.818 2.538 0.00 0.00 C+0 HETATM 115 C UNK 0 -8.300 9.086 0.416 0.00 0.00 C+0 HETATM 116 O UNK 0 -8.465 8.197 -0.454 0.00 0.00 O+0 HETATM 117 O UNK 0 -8.744 10.354 0.137 0.00 0.00 O+0 HETATM 118 C UNK 0 -9.378 10.764 -1.046 0.00 0.00 C+0 HETATM 119 N UNK 0 -5.439 2.524 0.027 0.00 0.00 N+0 HETATM 120 C UNK 0 -4.403 1.565 -0.206 0.00 0.00 C+0 HETATM 121 C UNK 0 -3.666 1.203 1.047 0.00 0.00 C+0 HETATM 122 C UNK 0 -3.004 2.144 1.829 0.00 0.00 C+0 HETATM 123 S UNK 0 -2.454 1.151 3.127 0.00 0.00 S+0 HETATM 124 C UNK 0 -3.093 -0.368 2.582 0.00 0.00 C+0 HETATM 125 N UNK 0 -3.669 -0.012 1.477 0.00 0.00 N+0 HETATM 126 N UNK 0 -2.967 3.313 -1.270 0.00 0.00 N+0 HETATM 127 C UNK 0 -2.004 4.027 -1.958 0.00 0.00 C+0 HETATM 128 O UNK 0 -2.532 4.869 -2.843 0.00 0.00 O+0 HETATM 129 C UNK 0 -0.530 4.135 -1.993 0.00 0.00 C+0 HETATM 130 C UNK 0 0.033 4.452 -3.196 0.00 0.00 C+0 HETATM 131 N UNK 0 0.393 4.006 -0.913 0.00 0.00 N+0 HETATM 132 C UNK 0 0.985 2.945 -0.199 0.00 0.00 C+0 HETATM 133 O UNK 0 0.265 2.529 0.820 0.00 0.00 O+0 HETATM 134 H UNK 0 1.207 0.441 -0.186 0.00 0.00 H+0 HETATM 135 H UNK 0 3.034 0.187 -0.389 0.00 0.00 H+0 HETATM 136 H UNK 0 4.183 2.800 0.393 0.00 0.00 H+0 HETATM 137 H UNK 0 5.463 2.563 -4.795 0.00 0.00 H+0 HETATM 138 H UNK 0 4.678 4.015 -4.023 0.00 0.00 H+0 HETATM 139 H UNK 0 5.059 0.448 -3.504 0.00 0.00 H+0 HETATM 140 H UNK 0 5.652 1.118 -0.006 0.00 0.00 H+0 HETATM 141 H UNK 0 7.689 2.315 -0.754 0.00 0.00 H+0 HETATM 142 H UNK 0 7.750 3.073 1.361 0.00 0.00 H+0 HETATM 143 H UNK 0 7.904 1.404 2.120 0.00 0.00 H+0 HETATM 144 H UNK 0 6.356 2.003 1.469 0.00 0.00 H+0 HETATM 145 H UNK 0 9.220 2.282 -1.670 0.00 0.00 H+0 HETATM 146 H UNK 0 10.623 0.954 -2.954 0.00 0.00 H+0 HETATM 147 H UNK 0 10.187 -0.439 -1.930 0.00 0.00 H+0 HETATM 148 H UNK 0 11.940 0.584 -0.281 0.00 0.00 H+0 HETATM 149 H UNK 0 12.899 -0.722 0.133 0.00 0.00 H+0 HETATM 150 H UNK 0 11.792 -2.670 -0.330 0.00 0.00 H+0 HETATM 151 H UNK 0 12.684 -3.019 -1.848 0.00 0.00 H+0 HETATM 152 H UNK 0 13.829 -3.212 0.983 0.00 0.00 H+0 HETATM 153 H UNK 0 13.886 -5.493 -0.104 0.00 0.00 H+0 HETATM 154 H UNK 0 14.893 -4.053 -1.710 0.00 0.00 H+0 HETATM 155 H UNK 0 16.191 -3.856 0.863 0.00 0.00 H+0 HETATM 156 H UNK 0 16.479 -1.970 -0.564 0.00 0.00 H+0 HETATM 157 H UNK 0 15.980 -0.900 -2.746 0.00 0.00 H+0 HETATM 158 H UNK 0 16.806 -2.528 -2.718 0.00 0.00 H+0 HETATM 159 H UNK 0 15.102 -2.450 -3.232 0.00 0.00 H+0 HETATM 160 H UNK 0 13.536 2.091 -1.319 0.00 0.00 H+0 HETATM 161 H UNK 0 13.520 1.648 -3.436 0.00 0.00 H+0 HETATM 162 H UNK 0 11.074 3.487 -2.043 0.00 0.00 H+0 HETATM 163 H UNK 0 11.791 4.552 0.328 0.00 0.00 H+0 HETATM 164 H UNK 0 13.240 3.544 0.108 0.00 0.00 H+0 HETATM 165 H UNK 0 12.871 4.727 -1.166 0.00 0.00 H+0 HETATM 166 H UNK 0 6.706 -1.533 -0.259 0.00 0.00 H+0 HETATM 167 H UNK 0 4.834 0.113 0.967 0.00 0.00 H+0 HETATM 168 H UNK 0 6.792 -0.769 3.168 0.00 0.00 H+0 HETATM 169 H UNK 0 4.921 0.559 4.272 0.00 0.00 H+0 HETATM 170 H UNK 0 3.247 0.452 5.523 0.00 0.00 H+0 HETATM 171 H UNK 0 1.331 1.719 6.417 0.00 0.00 H+0 HETATM 172 H UNK 0 0.576 1.801 4.805 0.00 0.00 H+0 HETATM 173 H UNK 0 0.684 0.238 5.666 0.00 0.00 H+0 HETATM 174 H UNK 0 3.663 2.472 5.151 0.00 0.00 H+0 HETATM 175 H UNK 0 0.216 0.100 3.696 0.00 0.00 H+0 HETATM 176 H UNK 0 4.352 -2.207 0.216 0.00 0.00 H+0 HETATM 177 H UNK 0 6.032 -2.693 2.320 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.200 -3.086 1.577 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.073 -4.905 2.692 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.238 -3.750 3.856 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.964 -4.091 3.997 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.075 -1.594 3.930 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.791 -2.223 5.139 0.00 0.00 H+0 HETATM 184 H UNK 0 -8.225 -2.735 3.070 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.124 -6.379 1.372 0.00 0.00 H+0 HETATM 186 H UNK 0 -6.493 -8.616 4.004 0.00 0.00 H+0 HETATM 187 H UNK 0 -7.269 -8.266 2.460 0.00 0.00 H+0 HETATM 188 H UNK 0 -6.942 -6.927 3.699 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.888 -6.269 3.443 0.00 0.00 H+0 HETATM 190 H UNK 0 -4.402 -9.414 3.420 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.368 -8.633 2.227 0.00 0.00 H+0 HETATM 192 H UNK 0 -4.859 -10.779 1.670 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.296 -9.645 0.446 0.00 0.00 H+0 HETATM 194 H UNK 0 -6.026 -9.577 1.123 0.00 0.00 H+0 HETATM 195 H UNK 0 -6.917 -7.393 0.660 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.389 -7.369 -2.723 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.899 -6.832 -0.512 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.534 -6.260 -2.140 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.168 -3.151 0.225 0.00 0.00 H+0 HETATM 200 H UNK 0 -8.074 -1.644 0.334 0.00 0.00 H+0 HETATM 201 H UNK 0 -7.431 -0.911 -1.169 0.00 0.00 H+0 HETATM 202 H UNK 0 -8.643 -2.289 -1.213 0.00 0.00 H+0 HETATM 203 H UNK 0 -8.003 -2.999 -3.014 0.00 0.00 H+0 HETATM 204 H UNK 0 -5.062 -1.145 -3.221 0.00 0.00 H+0 HETATM 205 H UNK 0 -5.423 -1.204 -6.262 0.00 0.00 H+0 HETATM 206 H UNK 0 -7.035 -0.243 -3.952 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.689 1.023 -5.208 0.00 0.00 H+0 HETATM 208 H UNK 0 -7.485 -0.510 -5.666 0.00 0.00 H+0 HETATM 209 H UNK 0 -4.854 1.184 -5.492 0.00 0.00 H+0 HETATM 210 H UNK 0 -3.869 -3.133 -5.125 0.00 0.00 H+0 HETATM 211 H UNK 0 0.063 -1.230 -3.215 0.00 0.00 H+0 HETATM 212 H UNK 0 -5.015 1.003 -2.519 0.00 0.00 H+0 HETATM 213 H UNK 0 -4.040 2.237 -3.488 0.00 0.00 H+0 HETATM 214 H UNK 0 -5.320 4.013 -2.098 0.00 0.00 H+0 HETATM 215 H UNK 0 -6.343 2.988 -3.134 0.00 0.00 H+0 HETATM 216 H UNK 0 -6.573 1.325 -1.337 0.00 0.00 H+0 HETATM 217 H UNK 0 -9.674 4.850 0.436 0.00 0.00 H+0 HETATM 218 H UNK 0 -10.987 4.299 -0.646 0.00 0.00 H+0 HETATM 219 H UNK 0 -10.147 5.865 -0.936 0.00 0.00 H+0 HETATM 220 H UNK 0 -7.454 0.644 0.659 0.00 0.00 H+0 HETATM 221 H UNK 0 -6.236 0.464 1.987 0.00 0.00 H+0 HETATM 222 H UNK 0 -8.302 2.277 2.402 0.00 0.00 H+0 HETATM 223 H UNK 0 -6.791 5.018 1.415 0.00 0.00 H+0 HETATM 224 H UNK 0 -5.279 4.365 4.710 0.00 0.00 H+0 HETATM 225 H UNK 0 -5.460 6.085 5.267 0.00 0.00 H+0 HETATM 226 H UNK 0 -7.380 6.796 1.178 0.00 0.00 H+0 HETATM 227 H UNK 0 -7.108 9.759 3.499 0.00 0.00 H+0 HETATM 228 H UNK 0 -7.932 10.809 2.221 0.00 0.00 H+0 HETATM 229 H UNK 0 -8.881 10.458 -1.972 0.00 0.00 H+0 HETATM 230 H UNK 0 -9.412 11.891 -1.004 0.00 0.00 H+0 HETATM 231 H UNK 0 -10.440 10.431 -0.995 0.00 0.00 H+0 HETATM 232 H UNK 0 -4.910 0.612 -0.553 0.00 0.00 H+0 HETATM 233 H UNK 0 -2.868 3.214 1.678 0.00 0.00 H+0 HETATM 234 H UNK 0 -3.489 3.836 -0.447 0.00 0.00 H+0 HETATM 235 H UNK 0 1.068 4.557 -3.339 0.00 0.00 H+0 HETATM 236 H UNK 0 -0.630 4.594 -4.035 0.00 0.00 H+0 HETATM 237 H UNK 0 0.714 5.012 -0.532 0.00 0.00 H+0 CONECT 1 2 134 135 CONECT 2 1 3 132 CONECT 3 2 4 136 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 CONECT 7 6 137 138 CONECT 8 6 9 139 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 33 140 CONECT 12 11 13 14 141 CONECT 13 12 142 143 144 CONECT 14 12 15 CONECT 15 14 16 32 145 CONECT 16 15 17 146 147 CONECT 17 16 18 28 148 CONECT 18 17 19 CONECT 19 18 20 27 149 CONECT 20 19 21 150 151 CONECT 21 20 22 23 152 CONECT 22 21 153 CONECT 23 21 24 25 154 CONECT 24 23 155 CONECT 25 23 26 27 156 CONECT 26 25 157 158 159 CONECT 27 25 19 CONECT 28 17 29 30 160 CONECT 29 28 161 CONECT 30 28 31 32 162 CONECT 31 30 163 164 165 CONECT 32 30 15 CONECT 33 11 34 166 CONECT 34 33 35 46 167 CONECT 35 34 36 168 CONECT 36 35 37 169 CONECT 37 36 38 45 CONECT 38 37 39 42 CONECT 39 38 40 41 170 CONECT 40 39 171 172 173 CONECT 41 39 174 CONECT 42 38 43 175 CONECT 43 42 44 48 CONECT 44 43 45 CONECT 45 44 46 37 CONECT 46 45 47 34 176 CONECT 47 46 177 CONECT 48 43 49 50 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 53 178 CONECT 52 51 179 180 181 CONECT 53 51 54 124 182 CONECT 54 53 55 183 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 61 CONECT 58 57 59 184 CONECT 59 58 60 CONECT 60 59 61 62 CONECT 61 60 57 CONECT 62 60 63 68 185 CONECT 63 62 64 65 66 CONECT 64 63 186 187 188 CONECT 65 63 189 CONECT 66 63 67 190 191 CONECT 67 66 192 193 194 CONECT 68 62 69 195 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 75 196 CONECT 72 71 73 197 198 CONECT 73 72 74 CONECT 74 73 75 76 CONECT 75 74 71 CONECT 76 74 77 79 CONECT 77 76 78 199 CONECT 78 77 200 201 202 CONECT 79 76 80 203 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 86 204 CONECT 83 82 84 85 205 CONECT 84 83 206 207 208 CONECT 85 83 209 CONECT 86 82 87 210 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 93 CONECT 90 89 91 211 CONECT 91 90 92 CONECT 92 91 93 94 CONECT 93 92 89 CONECT 94 92 95 126 120 CONECT 95 94 96 212 213 CONECT 96 95 97 214 215 CONECT 97 96 98 119 216 CONECT 98 97 99 101 CONECT 99 98 100 CONECT 100 99 217 218 219 CONECT 101 98 102 CONECT 102 101 103 105 119 CONECT 103 102 104 220 221 CONECT 104 103 222 CONECT 105 102 106 107 CONECT 106 105 CONECT 107 105 108 223 CONECT 108 107 109 110 CONECT 109 108 224 225 CONECT 110 108 111 112 CONECT 111 110 CONECT 112 110 113 226 CONECT 113 112 114 115 CONECT 114 113 227 228 CONECT 115 113 116 117 CONECT 116 115 CONECT 117 115 118 CONECT 118 117 229 230 231 CONECT 119 102 120 97 CONECT 120 119 121 94 232 CONECT 121 120 122 125 CONECT 122 121 123 233 CONECT 123 122 124 CONECT 124 123 125 53 CONECT 125 124 121 CONECT 126 94 127 234 CONECT 127 126 128 129 CONECT 128 127 CONECT 129 127 130 131 CONECT 130 129 235 236 CONECT 131 129 132 237 CONECT 132 131 133 2 CONECT 133 132 CONECT 134 1 CONECT 135 1 CONECT 136 3 CONECT 137 7 CONECT 138 7 CONECT 139 8 CONECT 140 11 CONECT 141 12 CONECT 142 13 CONECT 143 13 CONECT 144 13 CONECT 145 15 CONECT 146 16 CONECT 147 16 CONECT 148 17 CONECT 149 19 CONECT 150 20 CONECT 151 20 CONECT 152 21 CONECT 153 22 CONECT 154 23 CONECT 155 24 CONECT 156 25 CONECT 157 26 CONECT 158 26 CONECT 159 26 CONECT 160 28 CONECT 161 29 CONECT 162 30 CONECT 163 31 CONECT 164 31 CONECT 165 31 CONECT 166 33 CONECT 167 34 CONECT 168 35 CONECT 169 36 CONECT 170 39 CONECT 171 40 CONECT 172 40 CONECT 173 40 CONECT 174 41 CONECT 175 42 CONECT 176 46 CONECT 177 47 CONECT 178 51 CONECT 179 52 CONECT 180 52 CONECT 181 52 CONECT 182 53 CONECT 183 54 CONECT 184 58 CONECT 185 62 CONECT 186 64 CONECT 187 64 CONECT 188 64 CONECT 189 65 CONECT 190 66 CONECT 191 66 CONECT 192 67 CONECT 193 67 CONECT 194 67 CONECT 195 68 CONECT 196 71 CONECT 197 72 CONECT 198 72 CONECT 199 77 CONECT 200 78 CONECT 201 78 CONECT 202 78 CONECT 203 79 CONECT 204 82 CONECT 205 83 CONECT 206 84 CONECT 207 84 CONECT 208 84 CONECT 209 85 CONECT 210 86 CONECT 211 90 CONECT 212 95 CONECT 213 95 CONECT 214 96 CONECT 215 96 CONECT 216 97 CONECT 217 100 CONECT 218 100 CONECT 219 100 CONECT 220 103 CONECT 221 103 CONECT 222 104 CONECT 223 107 CONECT 224 109 CONECT 225 109 CONECT 226 112 CONECT 227 114 CONECT 228 114 CONECT 229 118 CONECT 230 118 CONECT 231 118 CONECT 232 120 CONECT 233 122 CONECT 234 126 CONECT 235 130 CONECT 236 130 CONECT 237 131 MASTER 0 0 0 0 0 0 0 0 237 0 496 0 END SMILES for NP0023673 (SCH 40832)[H]OC([H])([H])[C@@]1(N=C(SC([H])([H])[H])[C@]2([H])N1[C@]1([H])C3=C([H])SC(=N3)[C@@]3([H])N([H])C(=O)C4=C([H])SC(=N4)[C@]([H])(N([H])C(=O)[C@@]4([H])N=C(SC4([H])[H])\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)[C@@]1(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)[C@@]([H])(N([H])[C@]1([H])C([H])=C([H])C4=C(C([H])=C(N=C4[C@]1([H])O[H])C(=O)O[C@@]3([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C3([H])[H])C1([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)OC([H])([H])[H] INCHI for NP0023673 (SCH 40832)InChI=1S/C84H104N18O26S5/c1-17-44-74-94-49(27-130-74)71(116)99-63(82(14,122)18-2)77-95-48(28-132-77)69(114)98-58-39(11)127-79(120)46-23-43(36(8)104)42-19-20-45(62(109)59(42)91-46)90-57(38(10)124-55-25-53(61(108)41(13)126-55)128-54-24-52(106)60(107)40(12)125-54)73(118)87-32(4)66(111)85-31(3)65(110)86-34(6)68(113)100-83(81-96-50(29-133-81)70(115)97-56(37(9)105)72(117)92-44)22-21-51-75(129-16)101-84(30-103,102(51)64(83)47-26-131-76(58)93-47)80(121)89-33(5)67(112)88-35(7)78(119)123-15/h17,19-20,23,26,28-29,36-41,45,49,51-58,60-64,90,103-109,122H,3-7,18,21-22,24-25,27,30H2,1-2,8-16H3,(H,85,111)(H,86,110)(H,87,118)(H,88,112)(H,89,121)(H,92,117)(H,97,115)(H,98,114)(H,99,116)(H,100,113)/b44-17-/t36-,37+,38+,39-,40+,41-,45+,49-,51+,52+,53+,54-,55-,56-,57-,58-,60+,61-,62+,63-,64+,82+,83+,84-/m0/s1 3D Structure for NP0023673 (SCH 40832) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C84H104N18O26S5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1942.1600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1940.59727 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl 2-(2-{[(1R,8S,11Z,15R,18R,25S,26S,35R,37S,51R,54R,56S,62R)-37-[(1R)-1-{[(2S,4R,5S,6S)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}ethyl]-11-ethylidene-62-hydroxy-18-[(2R)-2-hydroxybutan-2-yl]-8-[(1R)-1-hydroxyethyl]-63-[(1S)-1-hydroxyethyl]-54-(hydroxymethyl)-26-methyl-40,43,46-trimethylidene-52-(methylsulfanyl)-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,59-tetrathia-7,10,17,24,30,36,39,42,45,48,53,55,61,65,66,67-hexadecaazadecacyclo[23.23.12.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{57,60}.0^{1,56}.0^{51,55}]heptahexaconta-2(67),4,12(66),19(65),21,29(64),30,32(63),33,52,57,60-dodecaen-54-yl]formamido}prop-2-enamido)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl 2-(2-{[(1R,8S,11Z,15R,18R,25S,26S,35R,37S,51R,54R,56S,62R)-37-[(1R)-1-{[(2S,4R,5S,6S)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}ethyl]-11-ethylidene-62-hydroxy-18-[(2R)-2-hydroxybutan-2-yl]-8-[(1R)-1-hydroxyethyl]-63-[(1S)-1-hydroxyethyl]-54-(hydroxymethyl)-26-methyl-40,43,46-trimethylidene-52-(methylsulfanyl)-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,59-tetrathia-7,10,17,24,30,36,39,42,45,48,53,55,61,65,66,67-hexadecaazadecacyclo[23.23.12.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{57,60}.0^{1,56}.0^{51,55}]heptahexaconta-2(67),4,12(66),19(65),21,29(64),30,32(63),33,52,57,60-dodecaen-54-yl]formamido}prop-2-enamido)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(O)C1NC(=O)C2CSC(=N2)\C(NC(=O)C(NC(=O)C2=CSC(=N2)C23CCC4N(C2C2=CSC(=N2)C(NC(=O)C2=CSC1=N2)C(C)OC(=O)C1=CC(C(C)O)=C2C=CC(NC(C(C)OC5CC(OC6CC(O)C(O)C(C)O6)C(O)C(C)O5)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N3)C(O)C2=N1)C(CO)(N=C4SC)C(=O)NC(=C)C(=O)NC(=C)C(=O)OC)C(C)O)=C\C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C84H104N18O26S5/c1-17-44-74-94-49(27-130-74)71(116)99-63(82(14,122)18-2)77-95-48(28-132-77)69(114)98-58-39(11)127-79(120)46-23-43(36(8)104)42-19-20-45(62(109)59(42)91-46)90-57(38(10)124-55-25-53(61(108)41(13)126-55)128-54-24-52(106)60(107)40(12)125-54)73(118)87-32(4)66(111)85-31(3)65(110)86-34(6)68(113)100-83(81-96-50(29-133-81)70(115)97-56(37(9)105)72(117)92-44)22-21-51-75(129-16)101-84(30-103,102(51)64(83)47-26-131-76(58)93-47)80(121)89-33(5)67(112)88-35(7)78(119)123-15/h17,19-20,23,26,28-29,36-41,45,49,51-58,60-64,90,103-109,122H,3-7,18,21-22,24-25,27,30H2,1-2,8-16H3,(H,85,111)(H,86,110)(H,87,118)(H,88,112)(H,89,121)(H,92,117)(H,97,115)(H,98,114)(H,99,116)(H,100,113)/b44-17- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VRYFRHOXPARBLS-CATFIOGKSA-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 | NPA018436 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444506 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 22834596 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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