Showing NP-Card for Keratinimicin D (NP0019082)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:38:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:29:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019082 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Keratinimicin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Keratinimicin D is found in Amycolatopsis and Amycolatopsis keratiniphila. It was first documented in 2019 (PMID: 30617293). Based on a literature review very few articles have been published on (1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy}-22-benzyl-5-chloro-19-[2-(3-chloro-4-hydroxyphenyl)-2-oxoacetamido]-48-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-18,20,23,26,32,37,42,44-octahydroxy-35-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]Pentaconta-3,5,8,10,12(48),14,16,20,23,26,29(45),30,32,34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019082 (Keratinimicin D)
Mrv1652307042107433D
216229 0 0 0 0 999 V2000
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123124 1 0 0 0 0
7125 1 0 0 0 0
125126 1 0 0 0 0
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126 3 1 0 0 0 0
91 9 1 0 0 0 0
117 99 1 0 0 0 0
123118 1 0 0 0 0
16 10 1 0 0 0 0
23 18 1 0 0 0 0
34 25 1 0 0 0 0
44 36 1 0 0 0 0
52 47 1 0 0 0 0
68 61 1 0 0 0 0
79 74 1 0 0 0 0
120 87 1 0 0 0 0
83 20 1 0 0 0 0
115106 1 0 0 0 0
1128 1 0 0 0 0
1129 1 0 0 0 0
1130 1 0 0 0 0
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6136 1 0 0 0 0
7137 1 6 0 0 0
9138 1 6 0 0 0
11139 1 0 0 0 0
12140 1 0 0 0 0
16141 1 0 0 0 0
19142 1 0 0 0 0
21143 1 0 0 0 0
25144 1 6 0 0 0
27145 1 6 0 0 0
28146 1 0 0 0 0
28147 1 0 0 0 0
29148 1 0 0 0 0
30149 1 1 0 0 0
31150 1 0 0 0 0
32151 1 6 0 0 0
33152 1 0 0 0 0
34153 1 6 0 0 0
36154 1 1 0 0 0
38155 1 1 0 0 0
39156 1 0 0 0 0
39157 1 0 0 0 0
39158 1 0 0 0 0
40159 1 6 0 0 0
41160 1 0 0 0 0
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44163 1 1 0 0 0
45164 1 0 0 0 0
48165 1 0 0 0 0
49166 1 0 0 0 0
51167 1 0 0 0 0
52168 1 0 0 0 0
53169 1 1 0 0 0
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75181 1 0 0 0 0
76182 1 0 0 0 0
77183 1 0 0 0 0
78184 1 0 0 0 0
79185 1 0 0 0 0
82186 1 0 0 0 0
83187 1 1 0 0 0
86188 1 0 0 0 0
87189 1 6 0 0 0
90190 1 0 0 0 0
91191 1 6 0 0 0
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98194 1 0 0 0 0
100195 1 0 0 0 0
102196 1 0 0 0 0
103197 1 0 0 0 0
106198 1 6 0 0 0
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111203 1 6 0 0 0
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124212 1 0 0 0 0
126213 1 6 0 0 0
127214 1 0 0 0 0
127215 1 0 0 0 0
127216 1 0 0 0 0
M END
3D MOL for NP0019082 (Keratinimicin D)
RDKit 3D
216229 0 0 0 0 0 0 0 0999 V2000
-4.0408 -5.4279 7.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0102 0.8861 1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5903 1.8102 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7462 1.5551 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2687 0.3088 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9067 3.2021 1.4125 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3153 3.2666 1.6335 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4526 4.3928 0.6753 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6666 5.1591 0.2688 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8742 6.4357 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9165 6.9126 1.5016 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9814 7.3156 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8667 6.8248 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1952 8.6431 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3426 9.2830 1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5803 10.5747 2.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7449 11.2231 1.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9998 12.5022 2.4780 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6232 10.6004 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.3600 9.3163 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5046 4.3261 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5254 5.5545 -1.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.7446 4.1978 1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
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127215 1 0
127216 1 0
M END
3D SDF for NP0019082 (Keratinimicin D)
Mrv1652307042107433D
216229 0 0 0 0 999 V2000
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51167 1 0 0 0 0
52168 1 0 0 0 0
53169 1 1 0 0 0
54170 1 0 0 0 0
55171 1 1 0 0 0
56172 1 0 0 0 0
62173 1 0 0 0 0
63174 1 0 0 0 0
65175 1 0 0 0 0
68176 1 0 0 0 0
71177 1 0 0 0 0
72178 1 1 0 0 0
73179 1 0 0 0 0
73180 1 0 0 0 0
75181 1 0 0 0 0
76182 1 0 0 0 0
77183 1 0 0 0 0
78184 1 0 0 0 0
79185 1 0 0 0 0
82186 1 0 0 0 0
83187 1 1 0 0 0
86188 1 0 0 0 0
87189 1 6 0 0 0
90190 1 0 0 0 0
91191 1 6 0 0 0
94192 1 0 0 0 0
95193 1 1 0 0 0
98194 1 0 0 0 0
100195 1 0 0 0 0
102196 1 0 0 0 0
103197 1 0 0 0 0
106198 1 6 0 0 0
108199 1 1 0 0 0
109200 1 0 0 0 0
109201 1 0 0 0 0
110202 1 0 0 0 0
111203 1 6 0 0 0
112204 1 0 0 0 0
113205 1 1 0 0 0
114206 1 0 0 0 0
115207 1 1 0 0 0
116208 1 0 0 0 0
119209 1 0 0 0 0
121210 1 0 0 0 0
122211 1 0 0 0 0
124212 1 0 0 0 0
126213 1 6 0 0 0
127214 1 0 0 0 0
127215 1 0 0 0 0
127216 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019082
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=O)C4=C([H])C([H])=C(O[H])C(Cl)=C4[H])[C@]([H])(O[H])C4=C([H])C([H])=C(OC5=C(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])C(OC6=C([H])C([H])=C(C([H])=C6Cl)[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(N([H])[H])C2([H])[H])=C([H])C3=C5[H])C([H])=C4[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C([H])=C(O[H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C84H89Cl2N7O34/c1-30-61(99)66(104)69(107)82(119-30)127-74-68(106)65(103)53(29-95)124-84(74)126-73-50-23-37-24-51(73)121-48-18-13-36(22-43(48)86)72(125-54-27-44(87)71(117-3)31(2)118-54)60-79(113)91-58(81(115)116)41-25-38(96)26-49(122-83-70(108)67(105)64(102)52(28-94)123-83)55(41)40-20-34(11-16-46(40)97)56(76(110)93-60)90-77(111)57(37)89-75(109)45(19-32-7-5-4-6-8-32)88-78(112)59(62(100)33-9-14-39(120-50)15-10-33)92-80(114)63(101)35-12-17-47(98)42(85)21-35/h4-18,20-26,30-31,44-45,52-54,56-62,64-72,74,82-84,94-100,102-108H,19,27-29,87H2,1-3H3,(H,88,112)(H,89,109)(H,90,111)(H,91,113)(H,92,114)(H,93,110)(H,115,116)/t30-,31-,44-,45-,52+,53+,54-,56+,57+,58-,59+,60-,61-,62+,64+,65+,66+,67-,68-,69+,70-,71-,72+,74+,82-,83-,84-/m0/s1
> <INCHI_KEY>
IRTHRFHLWVUXGK-ZVTCYLODSA-N
> <FORMULA>
C84H89Cl2N7O34
> <MOLECULAR_WEIGHT>
1811.55
> <EXACT_MASS>
1809.4827484
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_ATOM_COUNT>
216
> <JCHEM_AVERAGE_POLARIZABILITY>
179.76988186888644
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy}-22-benzyl-49-chloro-19-[2-(3-chloro-4-hydroxyphenyl)-2-oxoacetamido]-48-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-18,32,37-trihydroxy-20,23,26,42,44-pentaoxo-35-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <ALOGPS_LOGP>
2.06
> <JCHEM_LOGP>
-2.9177508355509882
> <ALOGPS_LOGS>
-3.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.000454705390734
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.055801429224642
> <JCHEM_PKA_STRONGEST_BASIC>
9.615651176010553
> <JCHEM_POLAR_SURFACE_AREA>
639.7399999999999
> <JCHEM_REFRACTIVITY>
427.788
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.35e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy}-22-benzyl-49-chloro-19-[2-(3-chloro-4-hydroxyphenyl)-2-oxoacetamido]-48-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-18,32,37-trihydroxy-20,23,26,42,44-pentaoxo-35-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019082 (Keratinimicin D)
RDKit 3D
216229 0 0 0 0 0 0 0 0999 V2000
-4.0408 -5.4279 7.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4861 -4.8891 6.2490 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5007 -3.9538 6.4268 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6848 -4.3157 5.5486 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8336 -3.4783 5.7376 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2011 -4.3558 4.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6018 -3.0037 3.7535 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4055 -2.9945 3.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9845 -2.8586 2.0273 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7069 -3.5045 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6169 -3.7362 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3169 -3.9703 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1863 -3.9772 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2890 -3.7814 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9631 -3.8428 2.9689 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5695 -3.5397 2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0556 -4.1611 -0.4144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6417 -2.8926 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9846 -1.7848 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7174 -0.6450 -1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0992 -0.6060 -1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7142 -1.7220 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0120 -2.8788 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7959 -3.9158 -0.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3028 -5.0200 -0.8189 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4851 -6.0595 0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7378 -6.1569 0.5873 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8480 -6.6987 1.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3416 -7.9865 2.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4855 -4.8241 0.5255 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6298 -4.8586 1.2918 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8165 -4.6806 -0.9719 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5822 -3.5730 -1.2509 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5267 -4.7959 -1.6998 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5926 -5.9876 -2.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3911 -5.8103 -3.7994 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1298 -6.4531 -4.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2618 -7.7059 -3.4589 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9359 -8.2280 -2.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9013 -8.5919 -4.5001 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6139 -9.6142 -3.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7096 -7.7113 -5.4201 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8579 -7.0921 -6.3469 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3767 -6.6137 -4.5961 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1075 -5.7724 -5.4500 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1651 -1.8145 -0.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6837 -0.5888 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5423 -0.3651 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0102 0.8861 1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5903 1.8102 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7462 1.5551 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2687 0.3088 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9067 3.2021 1.4125 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3153 3.2666 1.6335 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4526 4.3928 0.6753 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6666 5.1591 0.2688 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8742 6.4357 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9165 6.9126 1.5016 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9814 7.3156 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8667 6.8248 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1952 8.6431 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3426 9.2830 1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5803 10.5747 2.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7449 11.2231 1.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9998 12.5022 2.4780 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6232 10.6004 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0849 11.4654 0.6728 Cl 0 0 0 0 0 0 0 0 0 0 0 0
10.3600 9.3163 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5046 4.3261 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5254 5.5545 -1.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6574 3.4551 -1.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3811 2.8356 -0.8554 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4003 3.7366 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7446 4.1978 1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 5.4690 1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5604 5.8399 2.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3755 5.0344 3.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8550 3.7590 3.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5556 3.3804 2.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6972 2.5964 -2.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1428 3.4107 -3.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7269 1.6994 -2.5598 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 0.6783 -1.7787 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3721 0.8744 -2.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5351 1.9549 -2.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5813 0.2276 -1.9124 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5223 -0.0205 -0.8942 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0076 -0.0511 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0722 0.7031 0.8171 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5426 -0.8961 1.5641 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9288 -1.3902 1.5713 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8840 -0.5147 2.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5220 -0.0881 3.3109 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1219 -0.0122 1.6789 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3311 -0.4715 1.2207 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5480 -1.7052 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7264 -2.4937 0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8975 -2.0922 0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0971 0.5764 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4639 0.5277 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2841 1.3324 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6787 1.2707 -0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6922 2.2379 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3218 2.3147 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6993 3.1897 -2.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1501 3.9684 -3.1294 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5622 4.0050 -3.0977 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1011 4.4589 -4.2532 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5063 3.3428 -5.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4306 2.5738 -5.5860 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2082 5.4613 -4.9644 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9209 6.2629 -5.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4715 6.3088 -3.9166 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6438 7.1800 -4.5955 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5858 5.3333 -3.1352 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3038 5.3464 -3.6607 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4688 1.4728 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9970 1.5869 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0959 0.5420 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7706 0.8525 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3406 2.1903 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1853 3.2243 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5365 2.8795 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4681 3.9150 -0.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7521 -2.1696 4.8689 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9437 -2.6193 5.9206 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0799 -1.6272 7.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8055 -5.9365 8.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6681 -4.5675 8.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1403 -6.0754 7.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7589 -3.8552 7.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0155 -5.3812 5.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9258 -2.8042 4.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8506 -2.9702 6.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4684 -5.1915 4.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1305 -4.5764 3.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3472 -2.6397 2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8956 -3.2479 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3533 -3.8316 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4226 -4.1662 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4452 -3.4242 3.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1217 -1.8945 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7863 0.1954 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5183 -5.3239 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3239 -6.8426 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9552 -6.7620 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3611 -6.0405 2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1004 -8.5937 2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8553 -4.0063 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1614 -4.0397 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5017 -5.5630 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5785 -3.4059 -2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2957 -3.9773 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3154 -4.7667 -4.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9548 -7.7098 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1214 -9.1342 -2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5423 -7.4516 -2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1907 -8.4165 -3.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0514 -8.9692 -5.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5621 -9.4169 -3.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5406 -8.2462 -5.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9716 -7.5484 -7.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1291 -7.1331 -3.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5367 -4.9846 -5.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1392 -1.0129 1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8179 0.8439 2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2273 2.1231 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4831 0.2342 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5186 3.4258 2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5331 3.5941 2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0193 5.1247 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3103 4.6647 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4214 8.8439 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8945 11.0639 3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8514 13.0000 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0548 8.8521 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0500 3.0898 -2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4361 1.8994 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3669 3.3139 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2808 4.6885 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4235 6.1131 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9708 6.8634 2.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6156 5.3653 4.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7056 3.1320 4.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1537 2.3699 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0019082 (Keratinimicin D)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 -4.041 -5.428 7.436 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.486 -4.889 6.249 0.00 0.00 O+0 HETATM 3 C UNK 0 -5.501 -3.954 6.427 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.685 -4.316 5.549 0.00 0.00 C+0 HETATM 5 N UNK 0 -7.834 -3.478 5.738 0.00 0.00 N+0 HETATM 6 C UNK 0 -6.201 -4.356 4.126 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.602 -3.004 3.753 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.406 -2.994 3.255 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.985 -2.859 2.027 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.707 -3.505 1.465 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.617 -3.736 0.104 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.317 -3.970 -0.418 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.186 -3.977 0.341 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.289 -3.781 1.655 0.00 0.00 C+0 HETATM 15 Cl UNK 0 0.963 -3.843 2.969 0.00 0.00 Cl+0 HETATM 16 C UNK 0 -1.569 -3.540 2.241 0.00 0.00 C+0 HETATM 17 O UNK 0 1.056 -4.161 -0.414 0.00 0.00 O+0 HETATM 18 C UNK 0 1.642 -2.893 -0.853 0.00 0.00 C+0 HETATM 19 C UNK 0 0.985 -1.785 -1.362 0.00 0.00 C+0 HETATM 20 C UNK 0 1.717 -0.645 -1.693 0.00 0.00 C+0 HETATM 21 C UNK 0 3.099 -0.606 -1.554 0.00 0.00 C+0 HETATM 22 C UNK 0 3.714 -1.722 -1.043 0.00 0.00 C+0 HETATM 23 C UNK 0 3.012 -2.879 -0.687 0.00 0.00 C+0 HETATM 24 O UNK 0 3.796 -3.916 -0.187 0.00 0.00 O+0 HETATM 25 C UNK 0 4.303 -5.020 -0.819 0.00 0.00 C+0 HETATM 26 O UNK 0 4.485 -6.059 0.047 0.00 0.00 O+0 HETATM 27 C UNK 0 5.738 -6.157 0.587 0.00 0.00 C+0 HETATM 28 C UNK 0 5.848 -6.699 1.969 0.00 0.00 C+0 HETATM 29 O UNK 0 5.342 -7.987 2.006 0.00 0.00 O+0 HETATM 30 C UNK 0 6.486 -4.824 0.526 0.00 0.00 C+0 HETATM 31 O UNK 0 7.630 -4.859 1.292 0.00 0.00 O+0 HETATM 32 C UNK 0 6.816 -4.681 -0.972 0.00 0.00 C+0 HETATM 33 O UNK 0 7.582 -3.573 -1.251 0.00 0.00 O+0 HETATM 34 C UNK 0 5.527 -4.796 -1.700 0.00 0.00 C+0 HETATM 35 O UNK 0 5.593 -5.988 -2.455 0.00 0.00 O+0 HETATM 36 C UNK 0 5.391 -5.810 -3.799 0.00 0.00 C+0 HETATM 37 O UNK 0 4.130 -6.453 -4.052 0.00 0.00 O+0 HETATM 38 C UNK 0 4.262 -7.706 -3.459 0.00 0.00 C+0 HETATM 39 C UNK 0 2.936 -8.228 -2.957 0.00 0.00 C+0 HETATM 40 C UNK 0 4.901 -8.592 -4.500 0.00 0.00 C+0 HETATM 41 O UNK 0 5.614 -9.614 -3.933 0.00 0.00 O+0 HETATM 42 C UNK 0 5.710 -7.711 -5.420 0.00 0.00 C+0 HETATM 43 O UNK 0 4.858 -7.092 -6.347 0.00 0.00 O+0 HETATM 44 C UNK 0 6.377 -6.614 -4.596 0.00 0.00 C+0 HETATM 45 O UNK 0 7.107 -5.772 -5.450 0.00 0.00 O+0 HETATM 46 O UNK 0 5.165 -1.815 -0.773 0.00 0.00 O+0 HETATM 47 C UNK 0 5.684 -0.589 -0.156 0.00 0.00 C+0 HETATM 48 C UNK 0 5.542 -0.365 1.146 0.00 0.00 C+0 HETATM 49 C UNK 0 6.010 0.886 1.703 0.00 0.00 C+0 HETATM 50 C UNK 0 6.590 1.810 0.871 0.00 0.00 C+0 HETATM 51 C UNK 0 6.746 1.555 -0.461 0.00 0.00 C+0 HETATM 52 C UNK 0 6.269 0.309 -0.975 0.00 0.00 C+0 HETATM 53 C UNK 0 6.907 3.202 1.413 0.00 0.00 C+0 HETATM 54 O UNK 0 8.315 3.267 1.634 0.00 0.00 O+0 HETATM 55 C UNK 0 6.453 4.393 0.675 0.00 0.00 C+0 HETATM 56 N UNK 0 7.667 5.159 0.269 0.00 0.00 N+0 HETATM 57 C UNK 0 7.874 6.436 0.721 0.00 0.00 C+0 HETATM 58 O UNK 0 6.917 6.913 1.502 0.00 0.00 O+0 HETATM 59 C UNK 0 8.981 7.316 0.468 0.00 0.00 C+0 HETATM 60 O UNK 0 9.867 6.825 -0.339 0.00 0.00 O+0 HETATM 61 C UNK 0 9.195 8.643 1.008 0.00 0.00 C+0 HETATM 62 C UNK 0 8.343 9.283 1.846 0.00 0.00 C+0 HETATM 63 C UNK 0 8.580 10.575 2.351 0.00 0.00 C+0 HETATM 64 C UNK 0 9.745 11.223 1.978 0.00 0.00 C+0 HETATM 65 O UNK 0 10.000 12.502 2.478 0.00 0.00 O+0 HETATM 66 C UNK 0 10.623 10.600 1.133 0.00 0.00 C+0 HETATM 67 Cl UNK 0 12.085 11.465 0.673 0.00 0.00 Cl+0 HETATM 68 C UNK 0 10.360 9.316 0.645 0.00 0.00 C+0 HETATM 69 C UNK 0 5.505 4.326 -0.439 0.00 0.00 C+0 HETATM 70 O UNK 0 5.525 5.555 -1.029 0.00 0.00 O+0 HETATM 71 N UNK 0 4.657 3.455 -1.044 0.00 0.00 N+0 HETATM 72 C UNK 0 3.381 2.836 -0.855 0.00 0.00 C+0 HETATM 73 C UNK 0 2.400 3.737 -0.157 0.00 0.00 C+0 HETATM 74 C UNK 0 2.745 4.198 1.185 0.00 0.00 C+0 HETATM 75 C UNK 0 3.268 5.469 1.448 0.00 0.00 C+0 HETATM 76 C UNK 0 3.560 5.840 2.753 0.00 0.00 C+0 HETATM 77 C UNK 0 3.376 5.034 3.831 0.00 0.00 C+0 HETATM 78 C UNK 0 2.855 3.759 3.585 0.00 0.00 C+0 HETATM 79 C UNK 0 2.556 3.380 2.298 0.00 0.00 C+0 HETATM 80 C UNK 0 2.697 2.596 -2.198 0.00 0.00 C+0 HETATM 81 O UNK 0 3.143 3.411 -3.101 0.00 0.00 O+0 HETATM 82 N UNK 0 1.727 1.699 -2.560 0.00 0.00 N+0 HETATM 83 C UNK 0 1.019 0.678 -1.779 0.00 0.00 C+0 HETATM 84 C UNK 0 -0.372 0.874 -2.146 0.00 0.00 C+0 HETATM 85 O UNK 0 -0.535 1.955 -2.904 0.00 0.00 O+0 HETATM 86 N UNK 0 -1.581 0.228 -1.912 0.00 0.00 N+0 HETATM 87 C UNK 0 -2.522 -0.021 -0.894 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.008 -0.051 0.529 0.00 0.00 C+0 HETATM 89 O UNK 0 -1.072 0.703 0.817 0.00 0.00 O+0 HETATM 90 N UNK 0 -2.543 -0.896 1.564 0.00 0.00 N+0 HETATM 91 C UNK 0 -3.929 -1.390 1.571 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.884 -0.515 2.135 0.00 0.00 C+0 HETATM 93 O UNK 0 -4.522 -0.088 3.311 0.00 0.00 O+0 HETATM 94 N UNK 0 -6.122 -0.012 1.679 0.00 0.00 N+0 HETATM 95 C UNK 0 -7.331 -0.472 1.221 0.00 0.00 C+0 HETATM 96 C UNK 0 -7.548 -1.705 0.481 0.00 0.00 C+0 HETATM 97 O UNK 0 -6.726 -2.494 0.057 0.00 0.00 O+0 HETATM 98 O UNK 0 -8.898 -2.092 0.180 0.00 0.00 O+0 HETATM 99 C UNK 0 -8.097 0.576 0.387 0.00 0.00 C+0 HETATM 100 C UNK 0 -9.464 0.528 0.484 0.00 0.00 C+0 HETATM 101 C UNK 0 -10.284 1.332 -0.243 0.00 0.00 C+0 HETATM 102 O UNK 0 -11.679 1.271 -0.134 0.00 0.00 O+0 HETATM 103 C UNK 0 -9.692 2.238 -1.112 0.00 0.00 C+0 HETATM 104 C UNK 0 -8.322 2.315 -1.238 0.00 0.00 C+0 HETATM 105 O UNK 0 -7.699 3.190 -2.093 0.00 0.00 O+0 HETATM 106 C UNK 0 -8.150 3.968 -3.129 0.00 0.00 C+0 HETATM 107 O UNK 0 -9.562 4.005 -3.098 0.00 0.00 O+0 HETATM 108 C UNK 0 -10.101 4.459 -4.253 0.00 0.00 C+0 HETATM 109 C UNK 0 -10.506 3.343 -5.186 0.00 0.00 C+0 HETATM 110 O UNK 0 -9.431 2.574 -5.586 0.00 0.00 O+0 HETATM 111 C UNK 0 -9.208 5.461 -4.964 0.00 0.00 C+0 HETATM 112 O UNK 0 -9.921 6.263 -5.825 0.00 0.00 O+0 HETATM 113 C UNK 0 -8.472 6.309 -3.917 0.00 0.00 C+0 HETATM 114 O UNK 0 -7.644 7.180 -4.596 0.00 0.00 O+0 HETATM 115 C UNK 0 -7.586 5.333 -3.135 0.00 0.00 C+0 HETATM 116 O UNK 0 -6.304 5.346 -3.661 0.00 0.00 O+0 HETATM 117 C UNK 0 -7.469 1.473 -0.482 0.00 0.00 C+0 HETATM 118 C UNK 0 -5.997 1.587 -0.686 0.00 0.00 C+0 HETATM 119 C UNK 0 -5.096 0.542 -0.913 0.00 0.00 C+0 HETATM 120 C UNK 0 -3.771 0.853 -0.905 0.00 0.00 C+0 HETATM 121 C UNK 0 -3.341 2.190 -0.692 0.00 0.00 C+0 HETATM 122 C UNK 0 -4.185 3.224 -0.481 0.00 0.00 C+0 HETATM 123 C UNK 0 -5.537 2.880 -0.483 0.00 0.00 C+0 HETATM 124 O UNK 0 -6.468 3.915 -0.260 0.00 0.00 O+0 HETATM 125 O UNK 0 -5.752 -2.170 4.869 0.00 0.00 O+0 HETATM 126 C UNK 0 -4.944 -2.619 5.921 0.00 0.00 C+0 HETATM 127 C UNK 0 -5.080 -1.627 7.049 0.00 0.00 C+0 HETATM 128 H UNK 0 -4.806 -5.936 8.029 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.668 -4.567 8.061 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.140 -6.075 7.277 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.759 -3.855 7.474 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.016 -5.381 5.762 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.926 -2.804 4.962 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.851 -2.970 6.633 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.468 -5.191 4.044 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.130 -4.576 3.539 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.347 -2.640 2.975 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.896 -3.248 1.431 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.353 -3.832 -0.740 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.423 -4.166 -1.523 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.445 -3.424 3.350 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.122 -1.895 -1.644 0.00 0.00 H+0 HETATM 143 H UNK 0 3.786 0.195 -2.034 0.00 0.00 H+0 HETATM 144 H UNK 0 3.518 -5.324 -1.584 0.00 0.00 H+0 HETATM 145 H UNK 0 6.324 -6.843 -0.112 0.00 0.00 H+0 HETATM 146 H UNK 0 6.955 -6.762 2.196 0.00 0.00 H+0 HETATM 147 H UNK 0 5.361 -6.040 2.707 0.00 0.00 H+0 HETATM 148 H UNK 0 6.100 -8.594 2.273 0.00 0.00 H+0 HETATM 149 H UNK 0 5.855 -4.006 0.896 0.00 0.00 H+0 HETATM 150 H UNK 0 8.161 -4.040 1.220 0.00 0.00 H+0 HETATM 151 H UNK 0 7.502 -5.563 -1.172 0.00 0.00 H+0 HETATM 152 H UNK 0 7.579 -3.406 -2.220 0.00 0.00 H+0 HETATM 153 H UNK 0 5.296 -3.977 -2.389 0.00 0.00 H+0 HETATM 154 H UNK 0 5.315 -4.767 -4.130 0.00 0.00 H+0 HETATM 155 H UNK 0 4.955 -7.710 -2.592 0.00 0.00 H+0 HETATM 156 H UNK 0 3.121 -9.134 -2.325 0.00 0.00 H+0 HETATM 157 H UNK 0 2.542 -7.452 -2.234 0.00 0.00 H+0 HETATM 158 H UNK 0 2.191 -8.416 -3.731 0.00 0.00 H+0 HETATM 159 H UNK 0 4.051 -8.969 -5.130 0.00 0.00 H+0 HETATM 160 H UNK 0 6.562 -9.417 -3.800 0.00 0.00 H+0 HETATM 161 H UNK 0 6.541 -8.246 -5.917 0.00 0.00 H+0 HETATM 162 H UNK 0 4.972 -7.548 -7.211 0.00 0.00 H+0 HETATM 163 H UNK 0 7.129 -7.133 -3.963 0.00 0.00 H+0 HETATM 164 H UNK 0 6.537 -4.985 -5.662 0.00 0.00 H+0 HETATM 165 H UNK 0 5.139 -1.013 1.989 0.00 0.00 H+0 HETATM 166 H UNK 0 5.818 0.844 2.814 0.00 0.00 H+0 HETATM 167 H UNK 0 7.227 2.123 -1.315 0.00 0.00 H+0 HETATM 168 H UNK 0 6.483 0.234 -2.091 0.00 0.00 H+0 HETATM 169 H UNK 0 6.519 3.426 2.440 0.00 0.00 H+0 HETATM 170 H UNK 0 8.533 3.594 2.520 0.00 0.00 H+0 HETATM 171 H UNK 0 6.019 5.125 1.446 0.00 0.00 H+0 HETATM 172 H UNK 0 8.310 4.665 -0.353 0.00 0.00 H+0 HETATM 173 H UNK 0 7.421 8.844 2.178 0.00 0.00 H+0 HETATM 174 H UNK 0 7.894 11.064 3.002 0.00 0.00 H+0 HETATM 175 H UNK 0 10.851 13.000 2.249 0.00 0.00 H+0 HETATM 176 H UNK 0 11.055 8.852 -0.025 0.00 0.00 H+0 HETATM 177 H UNK 0 5.050 3.090 -2.041 0.00 0.00 H+0 HETATM 178 H UNK 0 3.436 1.899 -0.262 0.00 0.00 H+0 HETATM 179 H UNK 0 1.367 3.314 -0.183 0.00 0.00 H+0 HETATM 180 H UNK 0 2.281 4.689 -0.796 0.00 0.00 H+0 HETATM 181 H UNK 0 3.424 6.113 0.601 0.00 0.00 H+0 HETATM 182 H UNK 0 3.971 6.863 2.881 0.00 0.00 H+0 HETATM 183 H UNK 0 3.616 5.365 4.835 0.00 0.00 H+0 HETATM 184 H UNK 0 2.706 3.132 4.444 0.00 0.00 H+0 HETATM 185 H UNK 0 2.154 2.370 2.136 0.00 0.00 H+0 HETATM 186 H UNK 0 1.396 1.663 -3.588 0.00 0.00 H+0 HETATM 187 H UNK 0 1.116 1.048 -0.657 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.916 -0.247 -2.880 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.795 -1.097 -1.031 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.900 -1.149 2.351 0.00 0.00 H+0 HETATM 191 H UNK 0 -4.098 -1.575 0.439 0.00 0.00 H+0 HETATM 192 H UNK 0 -6.107 1.098 1.724 0.00 0.00 H+0 HETATM 193 H UNK 0 -7.991 -0.583 2.153 0.00 0.00 H+0 HETATM 194 H UNK 0 -9.119 -1.899 -0.818 0.00 0.00 H+0 HETATM 195 H UNK 0 -9.944 -0.204 1.174 0.00 0.00 H+0 HETATM 196 H UNK 0 -12.135 1.843 0.544 0.00 0.00 H+0 HETATM 197 H UNK 0 -10.356 2.880 -1.669 0.00 0.00 H+0 HETATM 198 H UNK 0 -7.944 3.381 -4.084 0.00 0.00 H+0 HETATM 199 H UNK 0 -11.028 5.043 -3.957 0.00 0.00 H+0 HETATM 200 H UNK 0 -11.085 3.723 -6.070 0.00 0.00 H+0 HETATM 201 H UNK 0 -11.226 2.634 -4.679 0.00 0.00 H+0 HETATM 202 H UNK 0 -9.478 2.308 -6.524 0.00 0.00 H+0 HETATM 203 H UNK 0 -8.425 4.909 -5.519 0.00 0.00 H+0 HETATM 204 H UNK 0 -9.859 5.838 -6.727 0.00 0.00 H+0 HETATM 205 H UNK 0 -9.198 6.795 -3.241 0.00 0.00 H+0 HETATM 206 H UNK 0 -8.041 8.073 -4.731 0.00 0.00 H+0 HETATM 207 H UNK 0 -7.489 5.714 -2.065 0.00 0.00 H+0 HETATM 208 H UNK 0 -5.881 6.241 -3.619 0.00 0.00 H+0 HETATM 209 H UNK 0 -5.455 -0.521 -1.171 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.266 2.428 -0.702 0.00 0.00 H+0 HETATM 211 H UNK 0 -3.926 4.251 -0.327 0.00 0.00 H+0 HETATM 212 H UNK 0 -6.145 4.845 -0.106 0.00 0.00 H+0 HETATM 213 H UNK 0 -3.878 -2.678 5.650 0.00 0.00 H+0 HETATM 214 H UNK 0 -4.721 -0.610 6.717 0.00 0.00 H+0 HETATM 215 H UNK 0 -6.132 -1.540 7.400 0.00 0.00 H+0 HETATM 216 H UNK 0 -4.420 -1.883 7.916 0.00 0.00 H+0 CONECT 1 2 128 129 130 CONECT 2 1 3 CONECT 3 2 4 126 131 CONECT 4 3 5 6 132 CONECT 5 4 133 134 CONECT 6 4 7 135 136 CONECT 7 6 8 125 137 CONECT 8 7 9 CONECT 9 8 10 91 138 CONECT 10 9 11 16 CONECT 11 10 12 139 CONECT 12 11 13 140 CONECT 13 12 14 17 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 10 141 CONECT 17 13 18 CONECT 18 17 19 23 CONECT 19 18 20 142 CONECT 20 19 21 83 CONECT 21 20 22 143 CONECT 22 21 23 46 CONECT 23 22 24 18 CONECT 24 23 25 CONECT 25 24 26 34 144 CONECT 26 25 27 CONECT 27 26 28 30 145 CONECT 28 27 29 146 147 CONECT 29 28 148 CONECT 30 27 31 32 149 CONECT 31 30 150 CONECT 32 30 33 34 151 CONECT 33 32 152 CONECT 34 32 35 25 153 CONECT 35 34 36 CONECT 36 35 37 44 154 CONECT 37 36 38 CONECT 38 37 39 40 155 CONECT 39 38 156 157 158 CONECT 40 38 41 42 159 CONECT 41 40 160 CONECT 42 40 43 44 161 CONECT 43 42 162 CONECT 44 42 45 36 163 CONECT 45 44 164 CONECT 46 22 47 CONECT 47 46 48 52 CONECT 48 47 49 165 CONECT 49 48 50 166 CONECT 50 49 51 53 CONECT 51 50 52 167 CONECT 52 51 47 168 CONECT 53 50 54 55 169 CONECT 54 53 170 CONECT 55 53 56 69 171 CONECT 56 55 57 172 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 61 CONECT 60 59 CONECT 61 59 62 68 CONECT 62 61 63 173 CONECT 63 62 64 174 CONECT 64 63 65 66 CONECT 65 64 175 CONECT 66 64 67 68 CONECT 67 66 CONECT 68 66 61 176 CONECT 69 55 70 71 CONECT 70 69 CONECT 71 69 72 177 CONECT 72 71 73 80 178 CONECT 73 72 74 179 180 CONECT 74 73 75 79 CONECT 75 74 76 181 CONECT 76 75 77 182 CONECT 77 76 78 183 CONECT 78 77 79 184 CONECT 79 78 74 185 CONECT 80 72 81 82 CONECT 81 80 CONECT 82 80 83 186 CONECT 83 82 84 20 187 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 188 CONECT 87 86 88 120 189 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 190 CONECT 91 90 92 9 191 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 95 192 CONECT 95 94 96 99 193 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 194 CONECT 99 95 100 117 CONECT 100 99 101 195 CONECT 101 100 102 103 CONECT 102 101 196 CONECT 103 101 104 197 CONECT 104 103 105 117 CONECT 105 104 106 CONECT 106 105 107 115 198 CONECT 107 106 108 CONECT 108 107 109 111 199 CONECT 109 108 110 200 201 CONECT 110 109 202 CONECT 111 108 112 113 203 CONECT 112 111 204 CONECT 113 111 114 115 205 CONECT 114 113 206 CONECT 115 113 116 106 207 CONECT 116 115 208 CONECT 117 104 118 99 CONECT 118 117 119 123 CONECT 119 118 120 209 CONECT 120 119 121 87 CONECT 121 120 122 210 CONECT 122 121 123 211 CONECT 123 122 124 118 CONECT 124 123 212 CONECT 125 7 126 CONECT 126 125 127 3 213 CONECT 127 126 214 215 216 CONECT 128 1 CONECT 129 1 CONECT 130 1 CONECT 131 3 CONECT 132 4 CONECT 133 5 CONECT 134 5 CONECT 135 6 CONECT 136 6 CONECT 137 7 CONECT 138 9 CONECT 139 11 CONECT 140 12 CONECT 141 16 CONECT 142 19 CONECT 143 21 CONECT 144 25 CONECT 145 27 CONECT 146 28 CONECT 147 28 CONECT 148 29 CONECT 149 30 CONECT 150 31 CONECT 151 32 CONECT 152 33 CONECT 153 34 CONECT 154 36 CONECT 155 38 CONECT 156 39 CONECT 157 39 CONECT 158 39 CONECT 159 40 CONECT 160 41 CONECT 161 42 CONECT 162 43 CONECT 163 44 CONECT 164 45 CONECT 165 48 CONECT 166 49 CONECT 167 51 CONECT 168 52 CONECT 169 53 CONECT 170 54 CONECT 171 55 CONECT 172 56 CONECT 173 62 CONECT 174 63 CONECT 175 65 CONECT 176 68 CONECT 177 71 CONECT 178 72 CONECT 179 73 CONECT 180 73 CONECT 181 75 CONECT 182 76 CONECT 183 77 CONECT 184 78 CONECT 185 79 CONECT 186 82 CONECT 187 83 CONECT 188 86 CONECT 189 87 CONECT 190 90 CONECT 191 91 CONECT 192 94 CONECT 193 95 CONECT 194 98 CONECT 195 100 CONECT 196 102 CONECT 197 103 CONECT 198 106 CONECT 199 108 CONECT 200 109 CONECT 201 109 CONECT 202 110 CONECT 203 111 CONECT 204 112 CONECT 205 113 CONECT 206 114 CONECT 207 115 CONECT 208 116 CONECT 209 119 CONECT 210 121 CONECT 211 122 CONECT 212 124 CONECT 213 126 CONECT 214 127 CONECT 215 127 CONECT 216 127 MASTER 0 0 0 0 0 0 0 0 216 0 458 0 END SMILES for NP0019082 (Keratinimicin D)[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=O)C4=C([H])C([H])=C(O[H])C(Cl)=C4[H])[C@]([H])(O[H])C4=C([H])C([H])=C(OC5=C(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])C(OC6=C([H])C([H])=C(C([H])=C6Cl)[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(N([H])[H])C2([H])[H])=C([H])C3=C5[H])C([H])=C4[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C([H])=C(O[H])C([H])=C12 INCHI for NP0019082 (Keratinimicin D)InChI=1S/C84H89Cl2N7O34/c1-30-61(99)66(104)69(107)82(119-30)127-74-68(106)65(103)53(29-95)124-84(74)126-73-50-23-37-24-51(73)121-48-18-13-36(22-43(48)86)72(125-54-27-44(87)71(117-3)31(2)118-54)60-79(113)91-58(81(115)116)41-25-38(96)26-49(122-83-70(108)67(105)64(102)52(28-94)123-83)55(41)40-20-34(11-16-46(40)97)56(76(110)93-60)90-77(111)57(37)89-75(109)45(19-32-7-5-4-6-8-32)88-78(112)59(62(100)33-9-14-39(120-50)15-10-33)92-80(114)63(101)35-12-17-47(98)42(85)21-35/h4-18,20-26,30-31,44-45,52-54,56-62,64-72,74,82-84,94-100,102-108H,19,27-29,87H2,1-3H3,(H,88,112)(H,89,109)(H,90,111)(H,91,113)(H,92,114)(H,93,110)(H,115,116)/t30-,31-,44-,45-,52+,53+,54-,56+,57+,58-,59+,60-,61-,62+,64+,65+,66+,67-,68-,69+,70-,71-,72+,74+,82-,83-,84-/m0/s1 3D Structure for NP0019082 (Keratinimicin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C84H89Cl2N7O34 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1811.5500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1809.48275 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy}-22-benzyl-49-chloro-19-[2-(3-chloro-4-hydroxyphenyl)-2-oxoacetamido]-48-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-18,32,37-trihydroxy-20,23,26,42,44-pentaoxo-35-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy}-22-benzyl-49-chloro-19-[2-(3-chloro-4-hydroxyphenyl)-2-oxoacetamido]-48-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-18,32,37-trihydroxy-20,23,26,42,44-pentaoxo-35-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1[C@@H](N)C[C@H](O[C@H]2[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](NC(=O)C(=O)C5=CC(Cl)=C(O)C=C5)[C@H](O)C5=CC=C(OC6=C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC(C)[C@H](O)[C@@H](O)[C@H]7O)C(OC7=C(Cl)C=C2C=C7)=CC4=C6)C=C5)C2=CC(=C(O)C=C2)C2=C(C=C(O)C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](NC3=O)C(O)=O)O[C@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C84H89Cl2N7O34/c1-30-61(99)66(104)69(107)82(119-30)127-74-68(106)65(103)53(29-95)124-84(74)126-73-50-23-37-24-51(73)121-48-18-13-36(22-43(48)86)72(125-54-27-44(87)71(117-3)31(2)118-54)60-79(113)91-58(81(115)116)41-25-38(96)26-49(122-83-70(108)67(105)64(102)52(28-94)123-83)55(41)40-20-34(11-16-46(40)97)56(76(110)93-60)90-77(111)57(37)89-75(109)45(19-32-7-5-4-6-8-32)88-78(112)59(62(100)33-9-14-39(120-50)15-10-33)92-80(114)63(101)35-12-17-47(98)42(85)21-35/h4-18,20-26,30-31,44-45,52-54,56-62,64-72,74,82-84,94-100,102-108H,19,27-29,87H2,1-3H3,(H,88,112)(H,89,109)(H,90,111)(H,91,113)(H,92,114)(H,93,110)(H,115,116)/t30?,31-,44-,45-,52+,53+,54-,56+,57+,58-,59+,60-,61-,62+,64+,65+,66+,67-,68-,69+,70-,71-,72+,74+,82-,83-,84-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IRTHRFHLWVUXGK-ZVTCYLODSA-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 | NPA027167 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683566 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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