Showing NP-Card for 73-deoxychondropsin A (NP0025416)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:33:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025416 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 73-deoxychondropsin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 73-deoxychondropsin A is found in Ircinia ramosa. 73-deoxychondropsin A was first documented in 2001 (Rashid, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0025416 (73-deoxychondropsin A)
Mrv1652306192119333D
244245 0 0 0 0 999 V2000
-4.3847 0.3870 3.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0025416 (73-deoxychondropsin A)
RDKit 3D
244245 0 0 0 0 0 0 0 0999 V2000
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1114 1 0
M END
3D SDF for NP0025416 (73-deoxychondropsin A)
Mrv1652306192119333D
244245 0 0 0 0 999 V2000
-4.3847 0.3870 3.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1400 1.4167 2.8504 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6985 2.1377 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0469 2.9861 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3298 3.9833 1.7150 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.3853 6.5834 2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8169 4.5816 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4602 0.0272 -3.6138 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.8798 1.3682 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1141 -6.7502 6.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1739 -5.9471 4.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7140 -3.3002 3.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2359 -3.0361 3.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3746 -4.2009 2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5270 -2.6566 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7947 -5.4183 2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9437 -6.4918 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7466 -3.2172 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3385 -4.8557 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0904 -3.4838 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6777 -3.0412 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 -2.6532 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 -3.9530 2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3626 -4.5291 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2217 -8.5724 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1132 -8.3198 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 -9.2234 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9830 -11.2371 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3697 -8.2079 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1751 -5.4550 1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9905 -4.5721 3.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6772 -4.0899 3.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4128 -2.9252 3.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
91 92 1 0 0 0 0
111 80 1 0 0 0 0
93 94 1 0 0 0 0
61 55 1 0 0 0 0
95 96 1 0 0 0 0
99100 1 0 0 0 0
80 79 1 0 0 0 0
109110 1 0 0 0 0
51 52 1 0 0 0 0
55 53 1 0 0 0 0
53 52 1 0 0 0 0
104105 1 0 0 0 0
77 78 1 0 0 0 0
53 54 2 0 0 0 0
51 47 1 0 0 0 0
75 74 1 0 0 0 0
47 46 1 0 0 0 0
62 63 2 0 0 0 0
46 44 1 0 0 0 0
44 42 1 0 0 0 0
55 56 1 0 0 0 0
47 48 1 0 0 0 0
74 73 1 0 0 0 0
48 49 1 0 0 0 0
56 57 1 0 0 0 0
48 50 1 0 0 0 0
106107 2 0 0 0 0
42 40 1 0 0 0 0
56 58 1 0 0 0 0
44 45 2 0 0 0 0
73 72 2 0 0 0 0
42 43 1 0 0 0 0
58 59 2 0 0 0 0
40 41 1 0 0 0 0
77 76 1 0 0 0 0
40 39 1 0 0 0 0
58 60 1 0 0 0 0
39 38 1 0 0 0 0
72 71 1 0 0 0 0
38 36 1 0 0 0 0
80 81 1 0 0 0 0
36 34 1 0 0 0 0
103101 1 0 0 0 0
34 32 1 0 0 0 0
81 82 1 0 0 0 0
32 31 2 0 0 0 0
71 70 2 0 0 0 0
31 29 1 0 0 0 0
82 84 1 0 0 0 0
29 27 1 0 0 0 0
106104 1 0 0 0 0
27 22 1 0 0 0 0
84 86 1 0 0 0 0
22 21 1 0 0 0 0
70 69 1 0 0 0 0
21 19 1 0 0 0 0
86 88 1 0 0 0 0
19 18 1 0 0 0 0
101100 1 0 0 0 0
18 17 2 0 0 0 0
88 90 2 0 0 0 0
14 17 1 6 0 0 0
69 68 1 0 0 0 0
14 12 1 0 0 0 0
90 91 1 0 0 0 0
12 10 1 0 0 0 0
108106 1 0 0 0 0
10 8 1 0 0 0 0
91 93 1 0 0 0 0
8 5 1 0 0 0 0
68 67 1 0 0 0 0
5 3 1 1 0 0 0
93 95 1 0 0 0 0
3 2 1 0 0 0 0
101102 2 0 0 0 0
34 35 1 0 0 0 0
95 97 2 0 0 0 0
32 33 1 0 0 0 0
67 66 2 0 0 0 0
29 30 1 0 0 0 0
97 98 1 0 0 0 0
27 28 1 0 0 0 0
104103 1 0 0 0 0
22 23 1 0 0 0 0
98 99 1 0 0 0 0
23 24 1 0 0 0 0
66 65 1 0 0 0 0
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99109 1 0 0 0 0
24 26 1 0 0 0 0
77 79 1 0 0 0 0
19 20 2 0 0 0 0
109 51 1 0 0 0 0
12 13 2 0 0 0 0
65 64 2 0 0 0 0
14 15 1 0 0 0 0
82 83 1 0 0 0 0
14 16 1 0 0 0 0
76 75 1 0 0 0 0
10 11 1 0 0 0 0
84 85 1 0 0 0 0
8 9 1 0 0 0 0
64 62 1 0 0 0 0
5 6 1 0 0 0 0
86 87 1 0 0 0 0
5 7 1 0 0 0 0
75111 1 0 0 0 0
3 4 2 0 0 0 0
88 89 1 0 0 0 0
36 37 1 0 0 0 0
62 61 1 0 0 0 0
2 1 1 0 0 0 0
108240 1 0 0 0 0
104238 1 6 0 0 0
103236 1 0 0 0 0
103237 1 0 0 0 0
105239 1 0 0 0 0
77202 1 6 0 0 0
76200 1 0 0 0 0
76201 1 0 0 0 0
75199 1 6 0 0 0
80208 1 6 0 0 0
79206 1 0 0 0 0
79207 1 0 0 0 0
74197 1 0 0 0 0
74198 1 0 0 0 0
73196 1 0 0 0 0
72195 1 0 0 0 0
71194 1 0 0 0 0
70193 1 0 0 0 0
69191 1 0 0 0 0
69192 1 0 0 0 0
68189 1 0 0 0 0
68190 1 0 0 0 0
67188 1 0 0 0 0
66187 1 0 0 0 0
65186 1 0 0 0 0
64185 1 0 0 0 0
61184 1 0 0 0 0
55180 1 1 0 0 0
56181 1 6 0 0 0
57182 1 0 0 0 0
60183 1 0 0 0 0
81209 1 0 0 0 0
81210 1 0 0 0 0
82211 1 6 0 0 0
84213 1 6 0 0 0
86217 1 6 0 0 0
90222 1 0 0 0 0
91223 1 1 0 0 0
93227 1 1 0 0 0
97232 1 0 0 0 0
98233 1 0 0 0 0
98234 1 0 0 0 0
99235 1 6 0 0 0
109241 1 1 0 0 0
51179 1 6 0 0 0
83212 1 0 0 0 0
85214 1 0 0 0 0
85215 1 0 0 0 0
85216 1 0 0 0 0
87218 1 0 0 0 0
89219 1 0 0 0 0
89220 1 0 0 0 0
89221 1 0 0 0 0
92224 1 0 0 0 0
92225 1 0 0 0 0
92226 1 0 0 0 0
94228 1 0 0 0 0
96229 1 0 0 0 0
96230 1 0 0 0 0
96231 1 0 0 0 0
110242 1 0 0 0 0
110243 1 0 0 0 0
110244 1 0 0 0 0
78203 1 0 0 0 0
78204 1 0 0 0 0
78205 1 0 0 0 0
47173 1 1 0 0 0
46172 1 0 0 0 0
42168 1 1 0 0 0
48174 1 6 0 0 0
49175 1 0 0 0 0
49176 1 0 0 0 0
49177 1 0 0 0 0
50178 1 0 0 0 0
40166 1 1 0 0 0
43169 1 0 0 0 0
43170 1 0 0 0 0
43171 1 0 0 0 0
41167 1 0 0 0 0
39164 1 0 0 0 0
39165 1 0 0 0 0
38162 1 0 0 0 0
38163 1 0 0 0 0
36158 1 6 0 0 0
34156 1 1 0 0 0
31152 1 0 0 0 0
29148 1 6 0 0 0
27146 1 6 0 0 0
22136 1 1 0 0 0
21135 1 0 0 0 0
18134 1 0 0 0 0
17133 1 0 0 0 0
10123 1 6 0 0 0
8121 1 1 0 0 0
35157 1 0 0 0 0
33153 1 0 0 0 0
33154 1 0 0 0 0
33155 1 0 0 0 0
30149 1 0 0 0 0
30150 1 0 0 0 0
30151 1 0 0 0 0
28147 1 0 0 0 0
23137 1 0 0 0 0
23138 1 0 0 0 0
24139 1 1 0 0 0
25140 1 0 0 0 0
25141 1 0 0 0 0
25142 1 0 0 0 0
26143 1 0 0 0 0
26144 1 0 0 0 0
26145 1 0 0 0 0
15127 1 0 0 0 0
15128 1 0 0 0 0
15129 1 0 0 0 0
16130 1 0 0 0 0
16131 1 0 0 0 0
16132 1 0 0 0 0
11124 1 0 0 0 0
11125 1 0 0 0 0
11126 1 0 0 0 0
9122 1 0 0 0 0
6115 1 0 0 0 0
6116 1 0 0 0 0
6117 1 0 0 0 0
7118 1 0 0 0 0
7119 1 0 0 0 0
7120 1 0 0 0 0
37159 1 0 0 0 0
37160 1 0 0 0 0
37161 1 0 0 0 0
1112 1 0 0 0 0
1113 1 0 0 0 0
1114 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025416
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(O[H])C([H])([H])C(=O)O[C@@]1([H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])[C@]([H])(\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)N([H])[C@]([H])(C(=O)O[C@]([H])([C@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N([H])C(=O)C(\[H])=C(/[H])C(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(C(=O)OC([H])([H])[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])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C83H133N3O25/c1-44(2)37-59(84-65(92)35-36-82(15,16)75(99)55(13)76(100)83(17,18)81(107)108-19)72(97)51(9)41-49(7)69(94)46(4)31-33-60(88)53(11)77(101)86-67(56(14)87)74-54(12)63(110-66(93)43-62(90)78(102)103)34-32-47(5)70(95)48(6)40-50(8)71(96)52(10)61(89)42-58-39-45(3)38-57(109-58)29-27-25-23-21-20-22-24-26-28-30-64(91)85-68(80(106)111-74)73(98)79(104)105/h21,23-28,30,32,35-36,40-41,44-46,48,51-63,67-74,76,87-90,94-98,100H,20,22,29,31,33-34,37-39,42-43H2,1-19H3,(H,84,92)(H,85,91)(H,86,101)(H,102,103)(H,104,105)/b23-21-,26-24-,27-25-,30-28-,36-35+,47-32-,49-41+,50-40-/t45-,46+,48+,51+,52-,53+,54+,55+,56-,57-,58+,59-,60-,61+,62+,63+,67-,68+,69-,70+,71-,72+,73-,74+,76-/m1/s1
> <INCHI_KEY>
WFAGJVCGVSGPQH-BVLMGIJESA-N
> <FORMULA>
C83H133N3O25
> <MOLECULAR_WEIGHT>
1572.973
> <EXACT_MASS>
1571.922816795
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
244
> <JCHEM_AVERAGE_POLARIZABILITY>
169.52259120560032
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-4-{[(1S,3Z,5Z,9Z,11Z,15S,18S,19S,20S,22Z,24R,25S,26Z,28S,29R,30S,32S,34R)-15-[(R)-carboxy(hydroxy)methyl]-24,28,30-trihydroxy-18-[(1R,2R)-2-hydroxy-1-[(2S,3R,6S,7R,8E,10S,11S,12R)-3,7,11-trihydroxy-12-[(2E,6R,7R)-7-hydroxy-4,4,6,8,8-pentamethyl-8-(methyl carboxy)-5-oxooct-2-enamido]-2,6,8,10,14-pentamethylpentadec-8-enamido]propyl]-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-20-yl]oxy}-2-hydroxy-4-oxobutanoic acid
> <JCHEM_LOGP>
6.84227837166667
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.8165668647565787
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2113198204275863
> <JCHEM_PKA_STRONGEST_BASIC>
-3.200445454227606
> <JCHEM_POLAR_SURFACE_AREA>
469.40000000000003
> <JCHEM_REFRACTIVITY>
422.1517999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-{[(1S,3Z,5Z,9Z,11Z,15S,18S,19S,20S,22Z,24R,25S,26Z,28S,29R,30S,32S,34R)-15-[(R)-carboxy(hydroxy)methyl]-24,28,30-trihydroxy-18-[(1R,2R)-2-hydroxy-1-[(2S,3R,6S,7R,8E,10S,11S,12R)-3,7,11-trihydroxy-12-[(2E,6R,7R)-7-hydroxy-4,4,6,8,8-pentamethyl-8-(methyl carboxy)-5-oxooct-2-enamido]-2,6,8,10,14-pentamethylpentadec-8-enamido]propyl]-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-20-yl]oxy}-2-hydroxy-4-oxobutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025416 (73-deoxychondropsin A)
RDKit 3D
244245 0 0 0 0 0 0 0 0999 V2000
-4.3847 0.3870 3.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1400 1.4167 2.8504 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1550 1.6044 1.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1682 0.9162 1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8070 2.7125 0.9467 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6985 2.1377 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0469 2.9861 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3298 3.9833 1.7150 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3710 4.4211 2.5946 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8532 5.1799 0.8449 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9300 6.2086 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 5.9022 1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0498 6.3908 2.7461 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3345 5.9906 1.0583 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3853 6.5834 2.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8169 4.5816 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3646 6.9462 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2271 6.6410 -1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1853 7.7239 -2.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0966 8.9050 -2.1429 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2426 7.2417 -3.7261 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1580 8.1173 -4.8922 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5580 8.2977 -5.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6465 8.8870 -4.6140 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6154 9.7543 -5.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4511 7.7962 -3.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1338 7.5530 -5.9316 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1500 8.3254 -7.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3527 7.4684 -5.4689 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9124 8.8370 -5.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6222 6.4407 -4.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7410 5.1009 -4.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5886 4.4087 -5.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0040 4.1383 -3.3619 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0530 4.8081 -2.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2694 3.2494 -3.5013 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5554 4.0814 -3.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3412 2.2424 -2.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1892 1.0079 -2.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0740 -0.0894 -1.5753 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6186 -1.3014 -2.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7836 0.2506 -0.2476 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3098 0.2282 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3201 -0.6962 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8452 -0.2881 1.9113 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4924 -2.0302 0.5821 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0204 -3.1063 1.4705 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1196 -4.1931 1.5805 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3252 -3.6864 2.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6625 -5.3738 2.2363 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 -3.5482 0.9694 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6809 -4.0123 -0.4172 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0884 -5.2692 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3823 -6.1289 0.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0313 -5.5105 -2.2688 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1073 -6.5303 -2.6717 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4018 -6.0482 -2.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7424 -7.8976 -2.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6674 -8.4621 -2.2089 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 -8.4383 -1.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2048 -4.2472 -3.0143 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2911 -3.3061 -3.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6954 -2.2832 -3.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8653 -3.5634 -3.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2196 -3.0428 -3.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3143 -2.1289 -4.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0656 -0.8112 -4.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4602 0.0272 -3.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6383 0.7100 -2.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9613 -0.0702 -1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5210 0.1489 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3504 1.2206 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8798 1.3682 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7576 0.4346 2.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5356 0.6111 3.3437 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6275 1.9227 4.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2233 1.9091 5.4083 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0166 3.1687 6.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0909 0.6483 6.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0936 -0.5909 5.3439 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2112 -1.8996 6.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6926 -2.0638 6.4628 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8423 -1.7468 7.8483 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2147 -3.4922 6.1595 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5719 -4.5353 7.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7623 -3.4950 6.2188 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2038 -3.1821 7.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4069 -4.7771 5.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7848 -5.8114 6.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6774 -5.0116 4.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3851 -4.1116 3.2260 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7048 -3.4739 2.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6540 -4.9147 2.1074 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4893 -5.9685 1.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1704 -4.0926 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1397 -3.9002 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9241 -3.5868 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7720 -3.6642 1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3072 -4.6407 1.2700 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0025416 (73-deoxychondropsin A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -4.385 0.387 3.811 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.140 1.417 2.850 0.00 0.00 O+0 HETATM 3 C UNK 0 -5.155 1.604 1.956 0.00 0.00 C+0 HETATM 4 O UNK 0 -6.168 0.916 1.918 0.00 0.00 O+0 HETATM 5 C UNK 0 -4.807 2.712 0.947 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.699 2.138 0.047 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.047 2.986 0.079 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.330 3.983 1.715 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.371 4.421 2.595 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.853 5.180 0.845 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.930 6.209 0.489 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.764 5.902 1.647 0.00 0.00 C+0 HETATM 13 O UNK 0 -3.050 6.391 2.746 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.335 5.991 1.058 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.385 6.583 2.121 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.817 4.582 0.730 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.365 6.946 -0.122 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.227 6.641 -1.424 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.185 7.724 -2.443 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.097 8.905 -2.143 0.00 0.00 O+0 HETATM 21 N UNK 0 -1.243 7.242 -3.726 0.00 0.00 N+0 HETATM 22 C UNK 0 -1.158 8.117 -4.892 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.558 8.298 -5.541 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.647 8.887 -4.614 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.615 9.754 -5.427 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.451 7.796 -3.900 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.134 7.553 -5.932 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.150 8.325 -7.142 0.00 0.00 O+0 HETATM 29 C UNK 0 1.353 7.468 -5.469 0.00 0.00 C+0 HETATM 30 C UNK 0 1.912 8.837 -5.051 0.00 0.00 C+0 HETATM 31 C UNK 0 1.622 6.441 -4.382 0.00 0.00 C+0 HETATM 32 C UNK 0 1.741 5.101 -4.525 0.00 0.00 C+0 HETATM 33 C UNK 0 1.589 4.409 -5.860 0.00 0.00 C+0 HETATM 34 C UNK 0 2.004 4.138 -3.362 0.00 0.00 C+0 HETATM 35 O UNK 0 2.053 4.808 -2.104 0.00 0.00 O+0 HETATM 36 C UNK 0 3.269 3.249 -3.501 0.00 0.00 C+0 HETATM 37 C UNK 0 4.555 4.081 -3.570 0.00 0.00 C+0 HETATM 38 C UNK 0 3.341 2.242 -2.328 0.00 0.00 C+0 HETATM 39 C UNK 0 4.189 1.008 -2.648 0.00 0.00 C+0 HETATM 40 C UNK 0 4.074 -0.089 -1.575 0.00 0.00 C+0 HETATM 41 O UNK 0 4.619 -1.301 -2.124 0.00 0.00 O+0 HETATM 42 C UNK 0 4.784 0.251 -0.248 0.00 0.00 C+0 HETATM 43 C UNK 0 6.310 0.228 -0.331 0.00 0.00 C+0 HETATM 44 C UNK 0 4.320 -0.696 0.855 0.00 0.00 C+0 HETATM 45 O UNK 0 3.845 -0.288 1.911 0.00 0.00 O+0 HETATM 46 N UNK 0 4.492 -2.030 0.582 0.00 0.00 N+0 HETATM 47 C UNK 0 4.020 -3.106 1.470 0.00 0.00 C+0 HETATM 48 C UNK 0 5.120 -4.193 1.581 0.00 0.00 C+0 HETATM 49 C UNK 0 6.325 -3.686 2.370 0.00 0.00 C+0 HETATM 50 O UNK 0 4.662 -5.374 2.236 0.00 0.00 O+0 HETATM 51 C UNK 0 2.609 -3.548 0.969 0.00 0.00 C+0 HETATM 52 O UNK 0 2.681 -4.012 -0.417 0.00 0.00 O+0 HETATM 53 C UNK 0 3.088 -5.269 -0.747 0.00 0.00 C+0 HETATM 54 O UNK 0 3.382 -6.129 0.077 0.00 0.00 O+0 HETATM 55 C UNK 0 3.031 -5.511 -2.269 0.00 0.00 C+0 HETATM 56 C UNK 0 4.107 -6.530 -2.672 0.00 0.00 C+0 HETATM 57 O UNK 0 5.402 -6.048 -2.299 0.00 0.00 O+0 HETATM 58 C UNK 0 3.742 -7.898 -2.092 0.00 0.00 C+0 HETATM 59 O UNK 0 2.667 -8.462 -2.209 0.00 0.00 O+0 HETATM 60 O UNK 0 4.758 -8.438 -1.382 0.00 0.00 O+0 HETATM 61 N UNK 0 3.205 -4.247 -3.014 0.00 0.00 N+0 HETATM 62 C UNK 0 2.291 -3.306 -3.383 0.00 0.00 C+0 HETATM 63 O UNK 0 2.695 -2.283 -3.928 0.00 0.00 O+0 HETATM 64 C UNK 0 0.865 -3.563 -3.058 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.220 -3.043 -3.649 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.314 -2.129 -4.757 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.066 -0.811 -4.745 0.00 0.00 C+0 HETATM 68 C UNK 0 0.460 0.027 -3.614 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.638 0.710 -2.790 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.961 -0.070 -1.543 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.521 0.149 -0.293 0.00 0.00 C+0 HETATM 72 C UNK 0 0.350 1.221 0.131 0.00 0.00 C+0 HETATM 73 C UNK 0 0.880 1.368 1.356 0.00 0.00 C+0 HETATM 74 C UNK 0 0.758 0.435 2.529 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.536 0.611 3.344 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.628 1.923 4.135 0.00 0.00 C+0 HETATM 77 C UNK 0 0.223 1.909 5.408 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.017 3.169 6.238 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.091 0.648 6.219 0.00 0.00 C+0 HETATM 80 C UNK 0 0.094 -0.591 5.344 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.211 -1.900 6.085 0.00 0.00 C+0 HETATM 82 C UNK 0 -1.693 -2.064 6.463 0.00 0.00 C+0 HETATM 83 O UNK 0 -1.842 -1.747 7.848 0.00 0.00 O+0 HETATM 84 C UNK 0 -2.215 -3.492 6.160 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.572 -4.535 7.083 0.00 0.00 C+0 HETATM 86 C UNK 0 -3.762 -3.495 6.219 0.00 0.00 C+0 HETATM 87 O UNK 0 -4.204 -3.182 7.541 0.00 0.00 O+0 HETATM 88 C UNK 0 -4.407 -4.777 5.726 0.00 0.00 C+0 HETATM 89 C UNK 0 -4.785 -5.811 6.759 0.00 0.00 C+0 HETATM 90 C UNK 0 -4.677 -5.012 4.423 0.00 0.00 C+0 HETATM 91 C UNK 0 -4.385 -4.112 3.226 0.00 0.00 C+0 HETATM 92 C UNK 0 -5.705 -3.474 2.785 0.00 0.00 C+0 HETATM 93 C UNK 0 -3.654 -4.915 2.107 0.00 0.00 C+0 HETATM 94 O UNK 0 -4.489 -5.968 1.619 0.00 0.00 O+0 HETATM 95 C UNK 0 -3.170 -4.093 0.920 0.00 0.00 C+0 HETATM 96 C UNK 0 -4.140 -3.900 -0.227 0.00 0.00 C+0 HETATM 97 C UNK 0 -1.924 -3.587 0.802 0.00 0.00 C+0 HETATM 98 C UNK 0 -0.772 -3.664 1.778 0.00 0.00 C+0 HETATM 99 C UNK 0 0.307 -4.641 1.270 0.00 0.00 C+0 HETATM 100 O UNK 0 -0.131 -5.986 1.597 0.00 0.00 O+0 HETATM 101 C UNK 0 0.089 -6.928 0.639 0.00 0.00 C+0 HETATM 102 O UNK 0 0.461 -6.691 -0.504 0.00 0.00 O+0 HETATM 103 C UNK 0 -0.188 -8.308 1.169 0.00 0.00 C+0 HETATM 104 C UNK 0 0.791 -9.303 0.553 0.00 0.00 C+0 HETATM 105 O UNK 0 0.375 -10.627 0.899 0.00 0.00 O+0 HETATM 106 C UNK 0 2.248 -9.086 0.982 0.00 0.00 C+0 HETATM 107 O UNK 0 3.219 -9.647 0.483 0.00 0.00 O+0 HETATM 108 O UNK 0 2.406 -8.245 2.021 0.00 0.00 O+0 HETATM 109 C UNK 0 1.733 -4.458 1.880 0.00 0.00 C+0 HETATM 110 C UNK 0 1.697 -3.979 3.333 0.00 0.00 C+0 HETATM 111 O UNK 0 -0.756 -0.529 4.188 0.00 0.00 O+0 HETATM 112 H UNK 0 -4.335 -0.593 3.327 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.351 0.530 4.305 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.602 0.439 4.572 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.505 2.768 -0.827 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.969 1.142 -0.326 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.761 2.030 0.601 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.429 2.063 -0.373 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.817 3.665 -0.748 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.864 3.418 0.667 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.497 3.682 2.365 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.996 5.137 3.149 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.412 4.822 -0.086 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.506 6.999 -0.141 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.342 6.701 1.377 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.759 5.760 -0.062 0.00 0.00 H+0 HETATM 127 H UNK 0 0.638 6.674 1.738 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.707 7.581 2.443 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.352 5.952 3.017 0.00 0.00 H+0 HETATM 130 H UNK 0 0.239 4.604 0.437 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.912 3.926 1.601 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.367 4.102 -0.085 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.492 8.000 0.144 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.110 5.625 -1.772 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.362 6.252 -3.891 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.827 9.114 -4.579 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.901 7.339 -5.951 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.441 8.975 -6.396 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.180 9.535 -3.863 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.392 10.180 -4.783 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.087 10.588 -5.901 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.107 9.172 -6.213 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.207 8.243 -3.244 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.822 7.156 -3.279 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.972 7.154 -4.620 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.461 6.543 -6.213 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.933 8.067 -7.657 0.00 0.00 H+0 HETATM 148 H UNK 0 1.948 7.184 -6.349 0.00 0.00 H+0 HETATM 149 H UNK 0 1.766 9.582 -5.839 0.00 0.00 H+0 HETATM 150 H UNK 0 1.439 9.211 -4.137 0.00 0.00 H+0 HETATM 151 H UNK 0 2.990 8.770 -4.859 0.00 0.00 H+0 HETATM 152 H UNK 0 1.764 6.881 -3.395 0.00 0.00 H+0 HETATM 153 H UNK 0 1.238 5.068 -6.657 0.00 0.00 H+0 HETATM 154 H UNK 0 0.863 3.592 -5.781 0.00 0.00 H+0 HETATM 155 H UNK 0 2.547 3.995 -6.189 0.00 0.00 H+0 HETATM 156 H UNK 0 1.130 3.477 -3.309 0.00 0.00 H+0 HETATM 157 H UNK 0 1.285 5.396 -2.048 0.00 0.00 H+0 HETATM 158 H UNK 0 3.185 2.677 -4.433 0.00 0.00 H+0 HETATM 159 H UNK 0 5.432 3.439 -3.699 0.00 0.00 H+0 HETATM 160 H UNK 0 4.702 4.670 -2.659 0.00 0.00 H+0 HETATM 161 H UNK 0 4.535 4.772 -4.419 0.00 0.00 H+0 HETATM 162 H UNK 0 3.716 2.742 -1.427 0.00 0.00 H+0 HETATM 163 H UNK 0 2.329 1.896 -2.100 0.00 0.00 H+0 HETATM 164 H UNK 0 3.858 0.591 -3.609 0.00 0.00 H+0 HETATM 165 H UNK 0 5.238 1.283 -2.800 0.00 0.00 H+0 HETATM 166 H UNK 0 3.014 -0.291 -1.377 0.00 0.00 H+0 HETATM 167 H UNK 0 4.074 -1.502 -2.921 0.00 0.00 H+0 HETATM 168 H UNK 0 4.473 1.251 0.077 0.00 0.00 H+0 HETATM 169 H UNK 0 6.679 0.991 -1.022 0.00 0.00 H+0 HETATM 170 H UNK 0 6.693 -0.744 -0.659 0.00 0.00 H+0 HETATM 171 H UNK 0 6.750 0.431 0.653 0.00 0.00 H+0 HETATM 172 H UNK 0 4.792 -2.264 -0.366 0.00 0.00 H+0 HETATM 173 H UNK 0 3.881 -2.670 2.466 0.00 0.00 H+0 HETATM 174 H UNK 0 5.475 -4.478 0.583 0.00 0.00 H+0 HETATM 175 H UNK 0 7.085 -4.472 2.450 0.00 0.00 H+0 HETATM 176 H UNK 0 6.783 -2.812 1.898 0.00 0.00 H+0 HETATM 177 H UNK 0 6.039 -3.424 3.395 0.00 0.00 H+0 HETATM 178 H UNK 0 4.235 -5.913 1.538 0.00 0.00 H+0 HETATM 179 H UNK 0 2.032 -2.616 0.878 0.00 0.00 H+0 HETATM 180 H UNK 0 2.039 -5.908 -2.501 0.00 0.00 H+0 HETATM 181 H UNK 0 4.128 -6.652 -3.761 0.00 0.00 H+0 HETATM 182 H UNK 0 5.905 -6.841 -2.016 0.00 0.00 H+0 HETATM 183 H UNK 0 4.341 -9.185 -0.878 0.00 0.00 H+0 HETATM 184 H UNK 0 4.166 -3.975 -3.201 0.00 0.00 H+0 HETATM 185 H UNK 0 0.680 -4.258 -2.247 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.191 -3.396 -3.301 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.719 -2.566 -5.670 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.245 -0.266 -5.671 0.00 0.00 H+0 HETATM 189 H UNK 0 1.130 -0.544 -2.965 0.00 0.00 H+0 HETATM 190 H UNK 0 1.087 0.804 -4.070 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.313 1.722 -2.532 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.557 0.840 -3.376 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.616 -0.926 -1.702 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.853 -0.543 0.479 0.00 0.00 H+0 HETATM 195 H UNK 0 0.588 1.991 -0.597 0.00 0.00 H+0 HETATM 196 H UNK 0 1.516 2.236 1.531 0.00 0.00 H+0 HETATM 197 H UNK 0 0.837 -0.604 2.185 0.00 0.00 H+0 HETATM 198 H UNK 0 1.634 0.577 3.171 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.374 0.603 2.637 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.357 2.778 3.509 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.676 2.069 4.426 0.00 0.00 H+0 HETATM 202 H UNK 0 1.284 1.892 5.127 0.00 0.00 H+0 HETATM 203 H UNK 0 0.611 3.167 7.135 0.00 0.00 H+0 HETATM 204 H UNK 0 -1.062 3.245 6.556 0.00 0.00 H+0 HETATM 205 H UNK 0 0.227 4.066 5.659 0.00 0.00 H+0 HETATM 206 H UNK 0 0.561 0.591 7.099 0.00 0.00 H+0 HETATM 207 H UNK 0 -1.126 0.708 6.578 0.00 0.00 H+0 HETATM 208 H UNK 0 1.137 -0.648 5.011 0.00 0.00 H+0 HETATM 209 H UNK 0 0.073 -2.710 5.405 0.00 0.00 H+0 HETATM 210 H UNK 0 0.430 -1.977 6.971 0.00 0.00 H+0 HETATM 211 H UNK 0 -2.306 -1.346 5.909 0.00 0.00 H+0 HETATM 212 H UNK 0 -2.721 -2.090 8.118 0.00 0.00 H+0 HETATM 213 H UNK 0 -1.926 -3.739 5.130 0.00 0.00 H+0 HETATM 214 H UNK 0 -0.481 -4.448 7.083 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.915 -4.435 8.118 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.803 -5.550 6.744 0.00 0.00 H+0 HETATM 217 H UNK 0 -4.131 -2.668 5.600 0.00 0.00 H+0 HETATM 218 H UNK 0 -5.178 -3.184 7.511 0.00 0.00 H+0 HETATM 219 H UNK 0 -5.608 -5.447 7.382 0.00 0.00 H+0 HETATM 220 H UNK 0 -3.940 -6.051 7.410 0.00 0.00 H+0 HETATM 221 H UNK 0 -5.114 -6.750 6.300 0.00 0.00 H+0 HETATM 222 H UNK 0 -5.174 -5.947 4.156 0.00 0.00 H+0 HETATM 223 H UNK 0 -3.714 -3.300 3.530 0.00 0.00 H+0 HETATM 224 H UNK 0 -6.236 -3.036 3.639 0.00 0.00 H+0 HETATM 225 H UNK 0 -6.375 -4.201 2.313 0.00 0.00 H+0 HETATM 226 H UNK 0 -5.527 -2.657 2.080 0.00 0.00 H+0 HETATM 227 H UNK 0 -2.795 -5.418 2.567 0.00 0.00 H+0 HETATM 228 H UNK 0 -3.944 -6.492 1.008 0.00 0.00 H+0 HETATM 229 H UNK 0 -3.747 -3.217 -0.988 0.00 0.00 H+0 HETATM 230 H UNK 0 -4.338 -4.856 -0.723 0.00 0.00 H+0 HETATM 231 H UNK 0 -5.090 -3.484 0.110 0.00 0.00 H+0 HETATM 232 H UNK 0 -1.678 -3.041 -0.109 0.00 0.00 H+0 HETATM 233 H UNK 0 -0.360 -2.653 1.857 0.00 0.00 H+0 HETATM 234 H UNK 0 -1.123 -3.953 2.773 0.00 0.00 H+0 HETATM 235 H UNK 0 0.363 -4.529 0.182 0.00 0.00 H+0 HETATM 236 H UNK 0 -1.222 -8.572 0.918 0.00 0.00 H+0 HETATM 237 H UNK 0 -0.113 -8.320 2.262 0.00 0.00 H+0 HETATM 238 H UNK 0 0.756 -9.223 -0.539 0.00 0.00 H+0 HETATM 239 H UNK 0 0.983 -11.237 0.440 0.00 0.00 H+0 HETATM 240 H UNK 0 3.370 -8.208 2.203 0.00 0.00 H+0 HETATM 241 H UNK 0 2.175 -5.455 1.922 0.00 0.00 H+0 HETATM 242 H UNK 0 0.991 -4.572 3.924 0.00 0.00 H+0 HETATM 243 H UNK 0 2.677 -4.090 3.808 0.00 0.00 H+0 HETATM 244 H UNK 0 1.413 -2.925 3.401 0.00 0.00 H+0 CONECT 1 2 112 113 114 CONECT 2 3 1 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 8 3 6 7 CONECT 6 5 115 116 117 CONECT 7 5 118 119 120 CONECT 8 10 5 9 121 CONECT 9 8 122 CONECT 10 12 8 11 123 CONECT 11 10 124 125 126 CONECT 12 14 10 13 CONECT 13 12 CONECT 14 17 12 15 16 CONECT 15 14 127 128 129 CONECT 16 14 130 131 132 CONECT 17 18 14 133 CONECT 18 19 17 134 CONECT 19 21 18 20 CONECT 20 19 CONECT 21 22 19 135 CONECT 22 27 21 23 136 CONECT 23 22 24 137 138 CONECT 24 23 25 26 139 CONECT 25 24 140 141 142 CONECT 26 24 143 144 145 CONECT 27 29 22 28 146 CONECT 28 27 147 CONECT 29 31 27 30 148 CONECT 30 29 149 150 151 CONECT 31 32 29 152 CONECT 32 34 31 33 CONECT 33 32 153 154 155 CONECT 34 36 32 35 156 CONECT 35 34 157 CONECT 36 38 34 37 158 CONECT 37 36 159 160 161 CONECT 38 39 36 162 163 CONECT 39 40 38 164 165 CONECT 40 42 41 39 166 CONECT 41 40 167 CONECT 42 44 40 43 168 CONECT 43 42 169 170 171 CONECT 44 46 42 45 CONECT 45 44 CONECT 46 47 44 172 CONECT 47 51 46 48 173 CONECT 48 47 49 50 174 CONECT 49 48 175 176 177 CONECT 50 48 178 CONECT 51 52 47 109 179 CONECT 52 51 53 CONECT 53 55 52 54 CONECT 54 53 CONECT 55 61 53 56 180 CONECT 56 55 57 58 181 CONECT 57 56 182 CONECT 58 56 59 60 CONECT 59 58 CONECT 60 58 183 CONECT 61 55 62 184 CONECT 62 63 64 61 CONECT 63 62 CONECT 64 65 62 185 CONECT 65 66 64 186 CONECT 66 67 65 187 CONECT 67 68 66 188 CONECT 68 69 67 189 190 CONECT 69 70 68 191 192 CONECT 70 71 69 193 CONECT 71 72 70 194 CONECT 72 73 71 195 CONECT 73 74 72 196 CONECT 74 75 73 197 198 CONECT 75 74 76 111 199 CONECT 76 77 75 200 201 CONECT 77 78 76 79 202 CONECT 78 77 203 204 205 CONECT 79 80 77 206 207 CONECT 80 111 79 81 208 CONECT 81 80 82 209 210 CONECT 82 81 84 83 211 CONECT 83 82 212 CONECT 84 82 86 85 213 CONECT 85 84 214 215 216 CONECT 86 84 88 87 217 CONECT 87 86 218 CONECT 88 86 90 89 CONECT 89 88 219 220 221 CONECT 90 88 91 222 CONECT 91 92 90 93 223 CONECT 92 91 224 225 226 CONECT 93 94 91 95 227 CONECT 94 93 228 CONECT 95 96 93 97 CONECT 96 95 229 230 231 CONECT 97 95 98 232 CONECT 98 97 99 233 234 CONECT 99 100 98 109 235 CONECT 100 99 101 CONECT 101 103 100 102 CONECT 102 101 CONECT 103 101 104 236 237 CONECT 104 105 106 103 238 CONECT 105 104 239 CONECT 106 107 104 108 CONECT 107 106 CONECT 108 106 240 CONECT 109 110 99 51 241 CONECT 110 109 242 243 244 CONECT 111 80 75 CONECT 112 1 CONECT 113 1 CONECT 114 1 CONECT 115 6 CONECT 116 6 CONECT 117 6 CONECT 118 7 CONECT 119 7 CONECT 120 7 CONECT 121 8 CONECT 122 9 CONECT 123 10 CONECT 124 11 CONECT 125 11 CONECT 126 11 CONECT 127 15 CONECT 128 15 CONECT 129 15 CONECT 130 16 CONECT 131 16 CONECT 132 16 CONECT 133 17 CONECT 134 18 CONECT 135 21 CONECT 136 22 CONECT 137 23 CONECT 138 23 CONECT 139 24 CONECT 140 25 CONECT 141 25 CONECT 142 25 CONECT 143 26 CONECT 144 26 CONECT 145 26 CONECT 146 27 CONECT 147 28 CONECT 148 29 CONECT 149 30 CONECT 150 30 CONECT 151 30 CONECT 152 31 CONECT 153 33 CONECT 154 33 CONECT 155 33 CONECT 156 34 CONECT 157 35 CONECT 158 36 CONECT 159 37 CONECT 160 37 CONECT 161 37 CONECT 162 38 CONECT 163 38 CONECT 164 39 CONECT 165 39 CONECT 166 40 CONECT 167 41 CONECT 168 42 CONECT 169 43 CONECT 170 43 CONECT 171 43 CONECT 172 46 CONECT 173 47 CONECT 174 48 CONECT 175 49 CONECT 176 49 CONECT 177 49 CONECT 178 50 CONECT 179 51 CONECT 180 55 CONECT 181 56 CONECT 182 57 CONECT 183 60 CONECT 184 61 CONECT 185 64 CONECT 186 65 CONECT 187 66 CONECT 188 67 CONECT 189 68 CONECT 190 68 CONECT 191 69 CONECT 192 69 CONECT 193 70 CONECT 194 71 CONECT 195 72 CONECT 196 73 CONECT 197 74 CONECT 198 74 CONECT 199 75 CONECT 200 76 CONECT 201 76 CONECT 202 77 CONECT 203 78 CONECT 204 78 CONECT 205 78 CONECT 206 79 CONECT 207 79 CONECT 208 80 CONECT 209 81 CONECT 210 81 CONECT 211 82 CONECT 212 83 CONECT 213 84 CONECT 214 85 CONECT 215 85 CONECT 216 85 CONECT 217 86 CONECT 218 87 CONECT 219 89 CONECT 220 89 CONECT 221 89 CONECT 222 90 CONECT 223 91 CONECT 224 92 CONECT 225 92 CONECT 226 92 CONECT 227 93 CONECT 228 94 CONECT 229 96 CONECT 230 96 CONECT 231 96 CONECT 232 97 CONECT 233 98 CONECT 234 98 CONECT 235 99 CONECT 236 103 CONECT 237 103 CONECT 238 104 CONECT 239 105 CONECT 240 108 CONECT 241 109 CONECT 242 110 CONECT 243 110 CONECT 244 110 MASTER 0 0 0 0 0 0 0 0 244 0 490 0 END SMILES for NP0025416 (73-deoxychondropsin A)[H]OC(=O)[C@@]([H])(O[H])C([H])([H])C(=O)O[C@@]1([H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])[C@]([H])(\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)N([H])[C@]([H])(C(=O)O[C@]([H])([C@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N([H])C(=O)C(\[H])=C(/[H])C(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(C(=O)OC([H])([H])[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])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])[H] INCHI for NP0025416 (73-deoxychondropsin A)InChI=1S/C83H133N3O25/c1-44(2)37-59(84-65(92)35-36-82(15,16)75(99)55(13)76(100)83(17,18)81(107)108-19)72(97)51(9)41-49(7)69(94)46(4)31-33-60(88)53(11)77(101)86-67(56(14)87)74-54(12)63(110-66(93)43-62(90)78(102)103)34-32-47(5)70(95)48(6)40-50(8)71(96)52(10)61(89)42-58-39-45(3)38-57(109-58)29-27-25-23-21-20-22-24-26-28-30-64(91)85-68(80(106)111-74)73(98)79(104)105/h21,23-28,30,32,35-36,40-41,44-46,48,51-63,67-74,76,87-90,94-98,100H,20,22,29,31,33-34,37-39,42-43H2,1-19H3,(H,84,92)(H,85,91)(H,86,101)(H,102,103)(H,104,105)/b23-21-,26-24-,27-25-,30-28-,36-35+,47-32-,49-41+,50-40-/t45-,46+,48+,51+,52-,53+,54+,55+,56-,57-,58+,59-,60-,61+,62+,63+,67-,68+,69-,70+,71-,72+,73-,74+,76-/m1/s1 3D Structure for NP0025416 (73-deoxychondropsin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C83H133N3O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1572.9730 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1571.92282 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-4-{[(1S,3Z,5Z,9Z,11Z,15S,18S,19S,20S,22Z,24R,25S,26Z,28S,29R,30S,32S,34R)-15-[(R)-carboxy(hydroxy)methyl]-24,28,30-trihydroxy-18-[(1R,2R)-2-hydroxy-1-[(2S,3R,6S,7R,8E,10S,11S,12R)-3,7,11-trihydroxy-12-[(2E,6R,7R)-7-hydroxy-4,4,6,8,8-pentamethyl-8-(methyl carboxy)-5-oxooct-2-enamido]-2,6,8,10,14-pentamethylpentadec-8-enamido]propyl]-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-20-yl]oxy}-2-hydroxy-4-oxobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-4-{[(1S,3Z,5Z,9Z,11Z,15S,18S,19S,20S,22Z,24R,25S,26Z,28S,29R,30S,32S,34R)-15-[(R)-carboxy(hydroxy)methyl]-24,28,30-trihydroxy-18-[(1R,2R)-2-hydroxy-1-[(2S,3R,6S,7R,8E,10S,11S,12R)-3,7,11-trihydroxy-12-[(2E,6R,7R)-7-hydroxy-4,4,6,8,8-pentamethyl-8-(methyl carboxy)-5-oxooct-2-enamido]-2,6,8,10,14-pentamethylpentadec-8-enamido]propyl]-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-20-yl]oxy}-2-hydroxy-4-oxobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]([H])(O[H])C([H])([H])C(=O)O[C@@]1([H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])[C@]([H])(\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)N([H])[C@]([H])(C(=O)O[C@]([H])([C@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N([H])C(=O)C(\[H])=C(/[H])C(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(C(=O)OC([H])([H])[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])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C83H133N3O25/c1-44(2)37-59(84-65(92)35-36-82(15,16)75(99)55(13)76(100)83(17,18)81(107)108-19)72(97)51(9)41-49(7)69(94)46(4)31-33-60(88)53(11)77(101)86-67(56(14)87)74-54(12)63(110-66(93)43-62(90)78(102)103)34-32-47(5)70(95)48(6)40-50(8)71(96)52(10)61(89)42-58-39-45(3)38-57(109-58)29-27-25-23-21-20-22-24-26-28-30-64(91)85-68(80(106)111-74)73(98)79(104)105/h21,23-28,30,32,35-36,40-41,44-46,48,51-63,67-74,76,87-90,94-98,100H,20,22,29,31,33-34,37-39,42-43H2,1-19H3,(H,84,92)(H,85,91)(H,86,101)(H,102,103)(H,104,105)/b23-21-,26-24-,27-25-,30-28-,36-35+,47-32-,49-41+,50-40-/t45-,46+,48+,51+,52-,53+,54+,55+,56-,57-,58+,59-,60-,61+,62+,63+,67-,68+,69-,70+,71-,72+,73-,74+,76-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WFAGJVCGVSGPQH-BVLMGIJESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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