Showing NP-Card for Teicoplanin product II (NP0023424)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:30:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023424 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Teicoplanin product II | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Teicoplanin product II is found in Actinoplanes teichomyceticus. It was first documented in 1997 (PMID: 9099232). Based on a literature review very few articles have been published on Teicoplanin product II (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023424 (Teicoplanin product II)
Mrv1652307042108183D
230243 0 0 0 0 999 V2000
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M END
3D MOL for NP0023424 (Teicoplanin product II)
RDKit 3D
230243 0 0 0 0 0 0 0 0999 V2000
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131228 1 0
132229 1 6
133230 1 0
M END
3D SDF for NP0023424 (Teicoplanin product II)
Mrv1652307042108183D
230243 0 0 0 0 999 V2000
14.3770 -5.9402 4.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2350 -4.7354 3.8679 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1105 -4.9731 2.8491 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0327 -3.7416 2.0025 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0178 -3.7549 0.9252 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5936 -3.9288 1.3213 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0115 -2.8674 2.2163 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7502 -2.8230 3.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6082 -3.2837 2.5893 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6700 -3.4048 1.4364 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4232 -2.1627 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9605 -1.0932 1.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6550 -2.0400 -0.4739 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4186 -0.7932 -1.1627 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0739 -0.6923 -1.8280 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0812 -0.0765 -1.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0180 0.5500 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8008 1.9113 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7632 2.5829 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7821 1.9291 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 0.5523 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0693 -0.1515 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2513 -8.5961 -5.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2092 -6.2442 -6.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6958 2.0264 1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3612 6.2089 0.4360 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8550 6.8394 0.7543 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9839 7.4376 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 6.9331 0.6855 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1421 8.4752 -0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5192 8.2352 -1.5440 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7096 6.7595 -1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5919 6.0314 -1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6201 4.6033 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7842 3.9412 -1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 4.6273 -2.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8509 4.0023 -4.0653 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8984 6.0680 -2.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8615 2.4740 -1.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0342 9.8088 -0.3709 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 11.0622 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 11.7804 -0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0066 11.8366 -2.0512 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6364 13.1469 -2.1095 N 0 0 2 0 0 0 0 0 0 0 0 0
0.5037 11.9795 -1.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1646 13.2403 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5470 -0.1471 3.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4807 -3.1067 2.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0575 -0.8358 -5.3193 C 0 0 2 0 0 0 0 0 0 0 0 0
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43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
31 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 2 0 0 0 0
68 72 1 0 0 0 0
63 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 2 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
51 93 1 0 0 0 0
93 94 2 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
96 97 1 0 0 0 0
96 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
100101 2 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
105108 1 0 0 0 0
108109 1 0 0 0 0
108110 1 0 0 0 0
110111 1 0 0 0 0
110112 1 0 0 0 0
112113 1 0 0 0 0
101114 1 0 0 0 0
114115 2 0 0 0 0
115116 1 0 0 0 0
115117 1 0 0 0 0
117118 2 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 2 0 0 0 0
120122 1 0 0 0 0
119123 1 0 0 0 0
123124 1 0 0 0 0
124125 2 0 0 0 0
15126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
127130 1 0 0 0 0
130131 1 0 0 0 0
130132 1 0 0 0 0
132133 1 0 0 0 0
132 14 1 0 0 0 0
22 17 2 0 0 0 0
29 24 1 0 0 0 0
42 33 1 0 0 0 0
124 47 1 0 0 0 0
72 18 1 0 0 0 0
84 78 1 0 0 0 0
92 86 1 0 0 0 0
99 93 1 0 0 0 0
118100 1 0 0 0 0
55 20 1 0 0 0 0
91 59 1 0 0 0 0
112103 1 0 0 0 0
71 65 1 0 0 0 0
1134 1 0 0 0 0
1135 1 0 0 0 0
1136 1 0 0 0 0
2137 1 0 0 0 0
2138 1 0 0 0 0
3139 1 0 0 0 0
3140 1 0 0 0 0
4141 1 0 0 0 0
4142 1 0 0 0 0
5143 1 0 0 0 0
5144 1 0 0 0 0
6145 1 0 0 0 0
6146 1 0 0 0 0
7147 1 6 0 0 0
8148 1 0 0 0 0
9149 1 0 0 0 0
9150 1 0 0 0 0
10151 1 0 0 0 0
10152 1 0 0 0 0
13153 1 0 0 0 0
14154 1 1 0 0 0
15155 1 6 0 0 0
19156 1 0 0 0 0
21157 1 0 0 0 0
25158 1 0 0 0 0
26159 1 0 0 0 0
28160 1 0 0 0 0
31161 1 1 0 0 0
33162 1 1 0 0 0
35163 1 1 0 0 0
36164 1 0 0 0 0
36165 1 0 0 0 0
37166 1 0 0 0 0
38167 1 6 0 0 0
39168 1 0 0 0 0
40169 1 6 0 0 0
41170 1 0 0 0 0
42171 1 6 0 0 0
43172 1 0 0 0 0
45173 1 0 0 0 0
45174 1 0 0 0 0
45175 1 0 0 0 0
47176 1 6 0 0 0
48177 1 0 0 0 0
51178 1 1 0 0 0
52179 1 0 0 0 0
55180 1 1 0 0 0
56181 1 0 0 0 0
59182 1 1 0 0 0
60183 1 0 0 0 0
63184 1 6 0 0 0
64185 1 0 0 0 0
64186 1 0 0 0 0
66187 1 0 0 0 0
67188 1 0 0 0 0
71189 1 0 0 0 0
73190 1 0 0 0 0
76191 1 6 0 0 0
77192 1 0 0 0 0
77193 1 0 0 0 0
79194 1 0 0 0 0
80195 1 0 0 0 0
82196 1 0 0 0 0
84197 1 0 0 0 0
87198 1 0 0 0 0
89199 1 0 0 0 0
90200 1 0 0 0 0
92201 1 0 0 0 0
94202 1 0 0 0 0
95203 1 0 0 0 0
97204 1 0 0 0 0
99205 1 0 0 0 0
103206 1 1 0 0 0
105207 1 1 0 0 0
106208 1 0 0 0 0
106209 1 0 0 0 0
107210 1 0 0 0 0
108211 1 1 0 0 0
109212 1 0 0 0 0
110213 1 6 0 0 0
111214 1 0 0 0 0
112215 1 6 0 0 0
113216 1 0 0 0 0
114217 1 0 0 0 0
116218 1 0 0 0 0
117219 1 0 0 0 0
119220 1 6 0 0 0
122221 1 0 0 0 0
123222 1 0 0 0 0
127223 1 6 0 0 0
128224 1 0 0 0 0
128225 1 0 0 0 0
129226 1 0 0 0 0
130227 1 6 0 0 0
131228 1 0 0 0 0
132229 1 6 0 0 0
133230 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023424
> <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@@]4([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C5=C([H])C([H])=C(O[H])C(OC6=C([H])C(O[H])=C([H])C4=C6[H])=C5[H])C([H])([H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@]2([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])N([H])C(=O)C([H])([H])[H])=C5O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(Cl)=C4[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/C88H97Cl2N9O34/c1-3-4-5-6-7-40(104)12-17-60(109)94-68-74(114)71(111)58(31-101)130-87(68)133-78-55-25-39-26-56(78)127-52-16-11-37(23-47(52)90)77(132-86-67(92-33(2)103)73(113)70(110)57(30-100)129-86)69-84(122)98-66(85(123)124)45-28-42(106)29-54(128-88-76(116)75(115)72(112)59(32-102)131-88)61(45)44-22-36(10-13-49(44)107)63(81(119)99-69)96-83(121)65(39)97-82(120)64-38-20-41(105)27-43(21-38)125-53-24-35(9-14-50(53)108)62(91)80(118)93-48(79(117)95-64)19-34-8-15-51(126-55)46(89)18-34/h8-11,13-16,18,20-29,40,48,57-59,62-77,86-88,100-102,104-108,110-116H,3-7,12,17,19,30-32,91H2,1-2H3,(H,92,103)(H,93,118)(H,94,109)(H,95,117)(H,96,121)(H,97,120)(H,98,122)(H,99,119)(H,123,124)/t40-,48-,57-,58-,59-,62+,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76+,77-,86+,87+,88-/m0/s1
> <INCHI_KEY>
VSZWXPWUVNLPKQ-UHFFFAOYSA-N
> <FORMULA>
C88H97Cl2N9O34
> <MOLECULAR_WEIGHT>
1895.67
> <EXACT_MASS>
1893.5514966
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_ATOM_COUNT>
230
> <JCHEM_AVERAGE_POLARIZABILITY>
191.95053606420447
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,19S,22R,37R,40S,52S)-22-amino-63,65-dichloro-64-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-[(4S)-4-hydroxydecanamido]-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8(64),9,11,14,16,23,25,27(61),29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid
> <ALOGPS_LOGP>
1.46
> <JCHEM_LOGP>
-3.644707825389092
> <ALOGPS_LOGS>
-3.78
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
8.179043692453837
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.036152949236535
> <JCHEM_PKA_STRONGEST_BASIC>
7.087995065723067
> <JCHEM_POLAR_SURFACE_AREA>
682.6400000000003
> <JCHEM_REFRACTIVITY>
452.5768999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.17e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,19S,22R,37R,40S,52S)-22-amino-63,65-dichloro-64-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-[(4S)-4-hydroxydecanamido]-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8(64),9,11,14,16,23,25,27(61),29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023424 (Teicoplanin product II)
RDKit 3D
230243 0 0 0 0 0 0 0 0999 V2000
14.3770 -5.9402 4.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2350 -4.7354 3.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1105 -4.9731 2.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0327 -3.7416 2.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0178 -3.7549 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5936 -3.9288 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0115 -2.8674 2.2163 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7502 -2.8230 3.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6082 -3.2837 2.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6700 -3.4048 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4232 -2.1627 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9605 -1.0932 1.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6550 -2.0400 -0.4739 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4186 -0.7932 -1.1627 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0739 -0.6923 -1.8280 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0812 -0.0765 -1.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0180 0.5500 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8008 1.9113 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7632 2.5829 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7821 1.9291 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 0.5523 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0693 -0.1515 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3993 -1.5541 0.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3397 -2.4956 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4947 -2.8720 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6014 -3.7195 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7898 -4.1265 -1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0876 -3.7530 -2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2019 -2.8921 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2317 -2.6169 -3.1282 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1517 -4.7015 -1.5532 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3794 -4.7864 -2.8436 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9154 -5.7642 -3.5581 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2719 -5.2650 -3.8697 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0271 -6.2771 -4.4205 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4850 -5.8021 -4.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3570 -6.7127 -4.8603 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6246 -6.3872 -5.8697 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6204 -7.7165 -6.2581 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2993 -5.7015 -6.0506 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6732 -6.0510 -7.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3233 -5.9503 -4.9020 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6835 -7.2404 -5.1344 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3859 -7.2959 -5.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2513 -8.5961 -5.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2092 -6.2442 -6.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2514 -3.6196 -1.0958 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6375 -2.3713 -0.9304 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6288 -1.1018 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7271 -0.1141 -1.2985 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5422 -0.4824 0.9557 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5090 0.9705 0.8860 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6958 2.0264 1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2394 2.7517 2.2015 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4532 2.6852 0.7443 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8693 3.7265 -0.2506 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4526 5.0183 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 5.3105 -1.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3612 6.2089 0.4360 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8550 6.8394 0.7543 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9839 7.4376 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 6.9331 0.6855 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1421 8.4752 -0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5192 8.2352 -1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7096 6.7595 -1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5919 6.0314 -1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6201 4.6033 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7842 3.9412 -1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 4.6273 -2.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8509 4.0023 -4.0653 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8984 6.0680 -2.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8615 2.4740 -1.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0342 9.8088 -0.3709 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 11.0622 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 11.7804 -0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0066 11.8366 -2.0512 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6364 13.1469 -2.1095 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5037 11.9795 -1.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1646 13.2403 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1041 13.5533 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0263 12.5225 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3075 12.9216 -0.5773 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7304 11.2754 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4278 10.9721 -1.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8025 10.3053 -1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 9.1238 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6480 8.9163 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6658 7.8846 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6665 7.6804 2.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5756 7.0306 1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5431 7.1779 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 8.2370 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7457 -0.7989 1.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5470 -0.1471 3.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3440 -0.3514 4.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3851 -1.2629 4.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2259 -1.5178 5.1108 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5695 -1.9093 2.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7708 -1.6796 1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4807 -3.1067 2.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7546 -2.9108 3.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1172 -1.5887 3.7202 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4194 -1.2358 4.0422 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5447 -0.7317 5.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8841 -0.8674 5.7415 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9454 -0.4343 7.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5317 0.8780 7.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8488 -0.1350 4.8736 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.1214 -0.7189 5.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5381 -0.2084 3.4199 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1213 -1.3273 2.8642 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0367 -0.2121 3.1127 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5161 1.0482 3.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6089 -3.9764 3.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1533 -5.2740 3.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0380 -6.3120 3.5507 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8755 -5.4604 2.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0135 -4.4177 2.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5883 -4.6234 2.1786 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0881 -5.7414 3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6671 -6.8242 2.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1324 -5.4386 4.4496 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5150 -4.9564 0.8016 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3501 -4.2298 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4983 -4.0552 -1.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3625 -0.1268 -3.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9457 -1.1986 -3.8809 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0575 -0.8358 -5.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8195 -0.5776 -5.9240 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3164 -1.5287 -3.3291 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4074 -2.8157 -2.8210 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5502 -0.5777 -2.1824 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7396 -0.8096 -1.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3913 -6.3924 5.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8652 -5.6243 5.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023424 (Teicoplanin product II)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 14.377 -5.940 4.780 0.00 0.00 C+0 HETATM 2 C UNK 0 14.235 -4.735 3.868 0.00 0.00 C+0 HETATM 3 C UNK 0 13.111 -4.973 2.849 0.00 0.00 C+0 HETATM 4 C UNK 0 13.033 -3.742 2.002 0.00 0.00 C+0 HETATM 5 C UNK 0 12.018 -3.755 0.925 0.00 0.00 C+0 HETATM 6 C UNK 0 10.594 -3.929 1.321 0.00 0.00 C+0 HETATM 7 C UNK 0 10.011 -2.867 2.216 0.00 0.00 C+0 HETATM 8 O UNK 0 10.750 -2.823 3.384 0.00 0.00 O+0 HETATM 9 C UNK 0 8.608 -3.284 2.589 0.00 0.00 C+0 HETATM 10 C UNK 0 7.670 -3.405 1.436 0.00 0.00 C+0 HETATM 11 C UNK 0 7.423 -2.163 0.700 0.00 0.00 C+0 HETATM 12 O UNK 0 7.960 -1.093 1.176 0.00 0.00 O+0 HETATM 13 N UNK 0 6.655 -2.040 -0.474 0.00 0.00 N+0 HETATM 14 C UNK 0 6.419 -0.793 -1.163 0.00 0.00 C+0 HETATM 15 C UNK 0 5.074 -0.692 -1.828 0.00 0.00 C+0 HETATM 16 O UNK 0 4.081 -0.077 -1.306 0.00 0.00 O+0 HETATM 17 C UNK 0 3.018 0.550 -0.787 0.00 0.00 C+0 HETATM 18 C UNK 0 2.801 1.911 -0.968 0.00 0.00 C+0 HETATM 19 C UNK 0 1.763 2.583 -0.437 0.00 0.00 C+0 HETATM 20 C UNK 0 0.782 1.929 0.355 0.00 0.00 C+0 HETATM 21 C UNK 0 1.032 0.552 0.522 0.00 0.00 C+0 HETATM 22 C UNK 0 2.069 -0.152 -0.004 0.00 0.00 C+0 HETATM 23 O UNK 0 2.399 -1.554 0.049 0.00 0.00 O+0 HETATM 24 C UNK 0 1.340 -2.496 -0.412 0.00 0.00 C+0 HETATM 25 C UNK 0 0.495 -2.872 0.583 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.601 -3.720 0.191 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.790 -4.127 -1.101 0.00 0.00 C+0 HETATM 28 C UNK 0 0.088 -3.753 -2.069 0.00 0.00 C+0 HETATM 29 C UNK 0 1.202 -2.892 -1.661 0.00 0.00 C+0 HETATM 30 Cl UNK 0 2.232 -2.617 -3.128 0.00 0.00 Cl+0 HETATM 31 C UNK 0 -2.152 -4.702 -1.553 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.379 -4.786 -2.844 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.915 -5.764 -3.558 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.272 -5.265 -3.870 0.00 0.00 O+0 HETATM 35 C UNK 0 -5.027 -6.277 -4.420 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.485 -5.802 -4.318 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.357 -6.713 -4.860 0.00 0.00 O+0 HETATM 38 C UNK 0 -4.625 -6.387 -5.870 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.620 -7.716 -6.258 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.299 -5.702 -6.051 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.673 -6.051 -7.240 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.323 -5.950 -4.902 0.00 0.00 C+0 HETATM 43 N UNK 0 -1.684 -7.240 -5.134 0.00 0.00 N+0 HETATM 44 C UNK 0 -0.386 -7.296 -5.724 0.00 0.00 C+0 HETATM 45 C UNK 0 0.251 -8.596 -5.955 0.00 0.00 C+0 HETATM 46 O UNK 0 0.209 -6.244 -6.040 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.251 -3.620 -1.096 0.00 0.00 C+0 HETATM 48 N UNK 0 -2.638 -2.371 -0.930 0.00 0.00 N+0 HETATM 49 C UNK 0 -2.629 -1.102 -0.384 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.727 -0.114 -1.299 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.542 -0.482 0.956 0.00 0.00 C+0 HETATM 52 N UNK 0 -2.509 0.971 0.886 0.00 0.00 N+0 HETATM 53 C UNK 0 -1.696 2.026 1.159 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.239 2.752 2.201 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.453 2.685 0.744 0.00 0.00 C+0 HETATM 56 N UNK 0 -0.869 3.727 -0.251 0.00 0.00 N+0 HETATM 57 C UNK 0 -0.453 5.018 -0.434 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.038 5.311 -1.643 0.00 0.00 O+0 HETATM 59 C UNK 0 -0.361 6.209 0.436 0.00 0.00 C+0 HETATM 60 N UNK 0 0.855 6.839 0.754 0.00 0.00 N+0 HETATM 61 C UNK 0 1.984 7.438 0.159 0.00 0.00 C+0 HETATM 62 O UNK 0 3.085 6.933 0.686 0.00 0.00 O+0 HETATM 63 C UNK 0 2.142 8.475 -0.880 0.00 0.00 C+0 HETATM 64 C UNK 0 3.519 8.235 -1.544 0.00 0.00 C+0 HETATM 65 C UNK 0 3.710 6.760 -1.808 0.00 0.00 C+0 HETATM 66 C UNK 0 4.592 6.031 -1.031 0.00 0.00 C+0 HETATM 67 C UNK 0 4.620 4.603 -1.103 0.00 0.00 C+0 HETATM 68 C UNK 0 3.784 3.941 -1.940 0.00 0.00 C+0 HETATM 69 C UNK 0 2.946 4.627 -2.723 0.00 0.00 C+0 HETATM 70 Cl UNK 0 1.851 4.002 -4.065 0.00 0.00 Cl+0 HETATM 71 C UNK 0 2.898 6.068 -2.661 0.00 0.00 C+0 HETATM 72 O UNK 0 3.861 2.474 -1.833 0.00 0.00 O+0 HETATM 73 N UNK 0 2.034 9.809 -0.371 0.00 0.00 N+0 HETATM 74 C UNK 0 2.464 11.062 -0.810 0.00 0.00 C+0 HETATM 75 O UNK 0 3.323 11.780 -0.225 0.00 0.00 O+0 HETATM 76 C UNK 0 2.007 11.837 -2.051 0.00 0.00 C+0 HETATM 77 N UNK 0 2.636 13.147 -2.110 0.00 0.00 N+0 HETATM 78 C UNK 0 0.504 11.979 -1.901 0.00 0.00 C+0 HETATM 79 C UNK 0 0.165 13.240 -1.430 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.104 13.553 -0.994 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.026 12.523 -1.048 0.00 0.00 C+0 HETATM 82 O UNK 0 -3.308 12.922 -0.577 0.00 0.00 O+0 HETATM 83 C UNK 0 -1.730 11.275 -1.497 0.00 0.00 C+0 HETATM 84 C UNK 0 -0.428 10.972 -1.960 0.00 0.00 C+0 HETATM 85 O UNK 0 -2.803 10.305 -1.433 0.00 0.00 O+0 HETATM 86 C UNK 0 -2.660 9.124 -0.587 0.00 0.00 C+0 HETATM 87 C UNK 0 -3.648 8.916 0.336 0.00 0.00 C+0 HETATM 88 C UNK 0 -3.666 7.885 1.246 0.00 0.00 C+0 HETATM 89 O UNK 0 -4.667 7.680 2.176 0.00 0.00 O+0 HETATM 90 C UNK 0 -2.576 7.031 1.166 0.00 0.00 C+0 HETATM 91 C UNK 0 -1.543 7.178 0.252 0.00 0.00 C+0 HETATM 92 C UNK 0 -1.601 8.237 -0.638 0.00 0.00 C+0 HETATM 93 C UNK 0 -3.746 -0.799 1.852 0.00 0.00 C+0 HETATM 94 C UNK 0 -3.547 -0.147 3.082 0.00 0.00 C+0 HETATM 95 C UNK 0 -4.344 -0.351 4.176 0.00 0.00 C+0 HETATM 96 C UNK 0 -5.385 -1.263 4.034 0.00 0.00 C+0 HETATM 97 O UNK 0 -6.226 -1.518 5.111 0.00 0.00 O+0 HETATM 98 C UNK 0 -5.569 -1.909 2.808 0.00 0.00 C+0 HETATM 99 C UNK 0 -4.771 -1.680 1.699 0.00 0.00 C+0 HETATM 100 C UNK 0 -6.481 -3.107 2.982 0.00 0.00 C+0 HETATM 101 C UNK 0 -7.755 -2.911 3.462 0.00 0.00 C+0 HETATM 102 O UNK 0 -8.117 -1.589 3.720 0.00 0.00 O+0 HETATM 103 C UNK 0 -9.419 -1.236 4.042 0.00 0.00 C+0 HETATM 104 O UNK 0 -9.545 -0.732 5.340 0.00 0.00 O+0 HETATM 105 C UNK 0 -10.884 -0.867 5.742 0.00 0.00 C+0 HETATM 106 C UNK 0 -10.945 -0.434 7.181 0.00 0.00 C+0 HETATM 107 O UNK 0 -10.532 0.878 7.348 0.00 0.00 O+0 HETATM 108 C UNK 0 -11.849 -0.135 4.874 0.00 0.00 C+0 HETATM 109 O UNK 0 -13.121 -0.719 5.097 0.00 0.00 O+0 HETATM 110 C UNK 0 -11.538 -0.208 3.420 0.00 0.00 C+0 HETATM 111 O UNK 0 -12.121 -1.327 2.864 0.00 0.00 O+0 HETATM 112 C UNK 0 -10.037 -0.212 3.113 0.00 0.00 C+0 HETATM 113 O UNK 0 -9.516 1.048 3.189 0.00 0.00 O+0 HETATM 114 C UNK 0 -8.609 -3.976 3.654 0.00 0.00 C+0 HETATM 115 C UNK 0 -8.153 -5.274 3.345 0.00 0.00 C+0 HETATM 116 O UNK 0 -9.038 -6.312 3.551 0.00 0.00 O+0 HETATM 117 C UNK 0 -6.875 -5.460 2.863 0.00 0.00 C+0 HETATM 118 C UNK 0 -6.013 -4.418 2.668 0.00 0.00 C+0 HETATM 119 C UNK 0 -4.588 -4.623 2.179 0.00 0.00 C+0 HETATM 120 C UNK 0 -4.088 -5.741 3.077 0.00 0.00 C+0 HETATM 121 O UNK 0 -3.667 -6.824 2.712 0.00 0.00 O+0 HETATM 122 O UNK 0 -4.132 -5.439 4.450 0.00 0.00 O+0 HETATM 123 N UNK 0 -4.515 -4.956 0.802 0.00 0.00 N+0 HETATM 124 C UNK 0 -4.350 -4.230 -0.402 0.00 0.00 C+0 HETATM 125 O UNK 0 -5.498 -4.055 -1.082 0.00 0.00 O+0 HETATM 126 O UNK 0 5.362 -0.127 -3.146 0.00 0.00 O+0 HETATM 127 C UNK 0 5.946 -1.199 -3.881 0.00 0.00 C+0 HETATM 128 C UNK 0 6.058 -0.836 -5.319 0.00 0.00 C+0 HETATM 129 O UNK 0 4.819 -0.578 -5.924 0.00 0.00 O+0 HETATM 130 C UNK 0 7.316 -1.529 -3.329 0.00 0.00 C+0 HETATM 131 O UNK 0 7.407 -2.816 -2.821 0.00 0.00 O+0 HETATM 132 C UNK 0 7.550 -0.578 -2.182 0.00 0.00 C+0 HETATM 133 O UNK 0 8.740 -0.810 -1.525 0.00 0.00 O+0 HETATM 134 H UNK 0 13.391 -6.392 5.006 0.00 0.00 H+0 HETATM 135 H UNK 0 14.865 -5.624 5.736 0.00 0.00 H+0 HETATM 136 H UNK 0 15.016 -6.698 4.286 0.00 0.00 H+0 HETATM 137 H UNK 0 15.179 -4.552 3.321 0.00 0.00 H+0 HETATM 138 H UNK 0 14.029 -3.835 4.477 0.00 0.00 H+0 HETATM 139 H UNK 0 13.450 -5.850 2.244 0.00 0.00 H+0 HETATM 140 H UNK 0 12.161 -5.147 3.372 0.00 0.00 H+0 HETATM 141 H UNK 0 14.049 -3.655 1.515 0.00 0.00 H+0 HETATM 142 H UNK 0 12.938 -2.840 2.671 0.00 0.00 H+0 HETATM 143 H UNK 0 12.299 -4.602 0.220 0.00 0.00 H+0 HETATM 144 H UNK 0 12.107 -2.805 0.321 0.00 0.00 H+0 HETATM 145 H UNK 0 10.421 -4.912 1.854 0.00 0.00 H+0 HETATM 146 H UNK 0 9.995 -3.940 0.376 0.00 0.00 H+0 HETATM 147 H UNK 0 10.043 -1.853 1.755 0.00 0.00 H+0 HETATM 148 H UNK 0 10.967 -1.888 3.653 0.00 0.00 H+0 HETATM 149 H UNK 0 8.214 -2.530 3.318 0.00 0.00 H+0 HETATM 150 H UNK 0 8.662 -4.244 3.139 0.00 0.00 H+0 HETATM 151 H UNK 0 7.971 -4.183 0.717 0.00 0.00 H+0 HETATM 152 H UNK 0 6.687 -3.733 1.855 0.00 0.00 H+0 HETATM 153 H UNK 0 6.223 -2.904 -0.854 0.00 0.00 H+0 HETATM 154 H UNK 0 6.608 0.027 -0.421 0.00 0.00 H+0 HETATM 155 H UNK 0 4.784 -1.773 -2.152 0.00 0.00 H+0 HETATM 156 H UNK 0 1.760 3.747 -0.541 0.00 0.00 H+0 HETATM 157 H UNK 0 0.407 -0.050 1.287 0.00 0.00 H+0 HETATM 158 H UNK 0 0.507 -2.656 1.678 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.105 -3.956 1.168 0.00 0.00 H+0 HETATM 160 H UNK 0 0.255 -3.951 -3.144 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.487 -5.566 -1.030 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.093 -6.710 -3.044 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.952 -7.248 -3.861 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.667 -5.640 -3.232 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.522 -4.813 -4.826 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.926 -7.172 -5.629 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.386 -5.806 -6.439 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.522 -7.770 -7.250 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.467 -4.571 -6.059 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.964 -5.407 -7.925 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.538 -5.148 -5.064 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.139 -8.140 -4.881 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.352 -9.441 -5.559 0.00 0.00 H+0 HETATM 174 H UNK 0 0.338 -8.758 -7.080 0.00 0.00 H+0 HETATM 175 H UNK 0 1.272 -8.664 -5.516 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.687 -3.497 -2.210 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.695 -2.409 -1.634 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.630 -0.893 1.438 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.502 1.354 0.472 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.232 3.417 1.598 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.623 3.287 -0.891 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.625 5.681 1.464 0.00 0.00 H+0 HETATM 183 H UNK 0 0.954 6.907 1.899 0.00 0.00 H+0 HETATM 184 H UNK 0 1.469 8.180 -1.702 0.00 0.00 H+0 HETATM 185 H UNK 0 3.515 8.886 -2.451 0.00 0.00 H+0 HETATM 186 H UNK 0 4.155 8.713 -0.791 0.00 0.00 H+0 HETATM 187 H UNK 0 5.413 6.285 -0.322 0.00 0.00 H+0 HETATM 188 H UNK 0 5.417 4.223 -0.409 0.00 0.00 H+0 HETATM 189 H UNK 0 2.123 6.411 -3.434 0.00 0.00 H+0 HETATM 190 H UNK 0 1.533 9.782 0.563 0.00 0.00 H+0 HETATM 191 H UNK 0 2.390 11.363 -2.954 0.00 0.00 H+0 HETATM 192 H UNK 0 3.455 13.178 -2.740 0.00 0.00 H+0 HETATM 193 H UNK 0 2.987 13.366 -1.144 0.00 0.00 H+0 HETATM 194 H UNK 0 0.914 14.051 -1.381 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.349 14.553 -0.639 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.086 12.274 -0.533 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.232 9.978 -2.489 0.00 0.00 H+0 HETATM 198 H UNK 0 -4.548 9.570 0.440 0.00 0.00 H+0 HETATM 199 H UNK 0 -4.566 8.115 3.080 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.581 6.197 1.899 0.00 0.00 H+0 HETATM 201 H UNK 0 -0.848 8.272 -1.495 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.733 0.547 3.264 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.217 0.155 5.123 0.00 0.00 H+0 HETATM 204 H UNK 0 -6.066 -1.022 5.973 0.00 0.00 H+0 HETATM 205 H UNK 0 -5.045 -2.068 0.660 0.00 0.00 H+0 HETATM 206 H UNK 0 -10.099 -2.119 3.982 0.00 0.00 H+0 HETATM 207 H UNK 0 -11.112 -1.955 5.686 0.00 0.00 H+0 HETATM 208 H UNK 0 -12.001 -0.543 7.557 0.00 0.00 H+0 HETATM 209 H UNK 0 -10.299 -1.100 7.794 0.00 0.00 H+0 HETATM 210 H UNK 0 -9.562 0.848 7.567 0.00 0.00 H+0 HETATM 211 H UNK 0 -11.972 0.943 5.163 0.00 0.00 H+0 HETATM 212 H UNK 0 -13.204 -1.624 4.720 0.00 0.00 H+0 HETATM 213 H UNK 0 -12.007 0.675 2.896 0.00 0.00 H+0 HETATM 214 H UNK 0 -11.952 -2.185 3.300 0.00 0.00 H+0 HETATM 215 H UNK 0 -9.947 -0.562 2.047 0.00 0.00 H+0 HETATM 216 H UNK 0 -9.199 1.259 4.088 0.00 0.00 H+0 HETATM 217 H UNK 0 -9.602 -3.854 4.033 0.00 0.00 H+0 HETATM 218 H UNK 0 -9.634 -6.540 2.749 0.00 0.00 H+0 HETATM 219 H UNK 0 -6.532 -6.479 2.613 0.00 0.00 H+0 HETATM 220 H UNK 0 -3.938 -3.763 2.472 0.00 0.00 H+0 HETATM 221 H UNK 0 -3.931 -6.166 5.098 0.00 0.00 H+0 HETATM 222 H UNK 0 -4.641 -6.020 0.659 0.00 0.00 H+0 HETATM 223 H UNK 0 5.297 -2.098 -3.796 0.00 0.00 H+0 HETATM 224 H UNK 0 6.541 -1.639 -5.941 0.00 0.00 H+0 HETATM 225 H UNK 0 6.746 0.037 -5.459 0.00 0.00 H+0 HETATM 226 H UNK 0 4.228 -1.370 -5.743 0.00 0.00 H+0 HETATM 227 H UNK 0 8.132 -1.362 -4.075 0.00 0.00 H+0 HETATM 228 H UNK 0 7.396 -3.539 -3.463 0.00 0.00 H+0 HETATM 229 H UNK 0 7.498 0.466 -2.562 0.00 0.00 H+0 HETATM 230 H UNK 0 9.108 0.051 -1.243 0.00 0.00 H+0 CONECT 1 2 134 135 136 CONECT 2 1 3 137 138 CONECT 3 2 4 139 140 CONECT 4 3 5 141 142 CONECT 5 4 6 143 144 CONECT 6 5 7 145 146 CONECT 7 6 8 9 147 CONECT 8 7 148 CONECT 9 7 10 149 150 CONECT 10 9 11 151 152 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 153 CONECT 14 13 15 132 154 CONECT 15 14 16 126 155 CONECT 16 15 17 CONECT 17 16 18 22 CONECT 18 17 19 72 CONECT 19 18 20 156 CONECT 20 19 21 55 CONECT 21 20 22 157 CONECT 22 21 23 17 CONECT 23 22 24 CONECT 24 23 25 29 CONECT 25 24 26 158 CONECT 26 25 27 159 CONECT 27 26 28 31 CONECT 28 27 29 160 CONECT 29 28 30 24 CONECT 30 29 CONECT 31 27 32 47 161 CONECT 32 31 33 CONECT 33 32 34 42 162 CONECT 34 33 35 CONECT 35 34 36 38 163 CONECT 36 35 37 164 165 CONECT 37 36 166 CONECT 38 35 39 40 167 CONECT 39 38 168 CONECT 40 38 41 42 169 CONECT 41 40 170 CONECT 42 40 43 33 171 CONECT 43 42 44 172 CONECT 44 43 45 46 CONECT 45 44 173 174 175 CONECT 46 44 CONECT 47 31 48 124 176 CONECT 48 47 49 177 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 93 178 CONECT 52 51 53 179 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 20 180 CONECT 56 55 57 181 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 91 182 CONECT 60 59 61 183 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 73 184 CONECT 64 63 65 185 186 CONECT 65 64 66 71 CONECT 66 65 67 187 CONECT 67 66 68 188 CONECT 68 67 69 72 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 65 189 CONECT 72 68 18 CONECT 73 63 74 190 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 78 191 CONECT 77 76 192 193 CONECT 78 76 79 84 CONECT 79 78 80 194 CONECT 80 79 81 195 CONECT 81 80 82 83 CONECT 82 81 196 CONECT 83 81 84 85 CONECT 84 83 78 197 CONECT 85 83 86 CONECT 86 85 87 92 CONECT 87 86 88 198 CONECT 88 87 89 90 CONECT 89 88 199 CONECT 90 88 91 200 CONECT 91 90 92 59 CONECT 92 91 86 201 CONECT 93 51 94 99 CONECT 94 93 95 202 CONECT 95 94 96 203 CONECT 96 95 97 98 CONECT 97 96 204 CONECT 98 96 99 100 CONECT 99 98 93 205 CONECT 100 98 101 118 CONECT 101 100 102 114 CONECT 102 101 103 CONECT 103 102 104 112 206 CONECT 104 103 105 CONECT 105 104 106 108 207 CONECT 106 105 107 208 209 CONECT 107 106 210 CONECT 108 105 109 110 211 CONECT 109 108 212 CONECT 110 108 111 112 213 CONECT 111 110 214 CONECT 112 110 113 103 215 CONECT 113 112 216 CONECT 114 101 115 217 CONECT 115 114 116 117 CONECT 116 115 218 CONECT 117 115 118 219 CONECT 118 117 119 100 CONECT 119 118 120 123 220 CONECT 120 119 121 122 CONECT 121 120 CONECT 122 120 221 CONECT 123 119 124 222 CONECT 124 123 125 47 CONECT 125 124 CONECT 126 15 127 CONECT 127 126 128 130 223 CONECT 128 127 129 224 225 CONECT 129 128 226 CONECT 130 127 131 132 227 CONECT 131 130 228 CONECT 132 130 133 14 229 CONECT 133 132 230 CONECT 134 1 CONECT 135 1 CONECT 136 1 CONECT 137 2 CONECT 138 2 CONECT 139 3 CONECT 140 3 CONECT 141 4 CONECT 142 4 CONECT 143 5 CONECT 144 5 CONECT 145 6 CONECT 146 6 CONECT 147 7 CONECT 148 8 CONECT 149 9 CONECT 150 9 CONECT 151 10 CONECT 152 10 CONECT 153 13 CONECT 154 14 CONECT 155 15 CONECT 156 19 CONECT 157 21 CONECT 158 25 CONECT 159 26 CONECT 160 28 CONECT 161 31 CONECT 162 33 CONECT 163 35 CONECT 164 36 CONECT 165 36 CONECT 166 37 CONECT 167 38 CONECT 168 39 CONECT 169 40 CONECT 170 41 CONECT 171 42 CONECT 172 43 CONECT 173 45 CONECT 174 45 CONECT 175 45 CONECT 176 47 CONECT 177 48 CONECT 178 51 CONECT 179 52 CONECT 180 55 CONECT 181 56 CONECT 182 59 CONECT 183 60 CONECT 184 63 CONECT 185 64 CONECT 186 64 CONECT 187 66 CONECT 188 67 CONECT 189 71 CONECT 190 73 CONECT 191 76 CONECT 192 77 CONECT 193 77 CONECT 194 79 CONECT 195 80 CONECT 196 82 CONECT 197 84 CONECT 198 87 CONECT 199 89 CONECT 200 90 CONECT 201 92 CONECT 202 94 CONECT 203 95 CONECT 204 97 CONECT 205 99 CONECT 206 103 CONECT 207 105 CONECT 208 106 CONECT 209 106 CONECT 210 107 CONECT 211 108 CONECT 212 109 CONECT 213 110 CONECT 214 111 CONECT 215 112 CONECT 216 113 CONECT 217 114 CONECT 218 116 CONECT 219 117 CONECT 220 119 CONECT 221 122 CONECT 222 123 CONECT 223 127 CONECT 224 128 CONECT 225 128 CONECT 226 129 CONECT 227 130 CONECT 228 131 CONECT 229 132 CONECT 230 133 MASTER 0 0 0 0 0 0 0 0 230 0 486 0 END SMILES for NP0023424 (Teicoplanin product II)[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@@]4([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C5=C([H])C([H])=C(O[H])C(OC6=C([H])C(O[H])=C([H])C4=C6[H])=C5[H])C([H])([H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@]2([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])N([H])C(=O)C([H])([H])[H])=C5O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(Cl)=C4[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 NP0023424 (Teicoplanin product II)InChI=1S/C88H97Cl2N9O34/c1-3-4-5-6-7-40(104)12-17-60(109)94-68-74(114)71(111)58(31-101)130-87(68)133-78-55-25-39-26-56(78)127-52-16-11-37(23-47(52)90)77(132-86-67(92-33(2)103)73(113)70(110)57(30-100)129-86)69-84(122)98-66(85(123)124)45-28-42(106)29-54(128-88-76(116)75(115)72(112)59(32-102)131-88)61(45)44-22-36(10-13-49(44)107)63(81(119)99-69)96-83(121)65(39)97-82(120)64-38-20-41(105)27-43(21-38)125-53-24-35(9-14-50(53)108)62(91)80(118)93-48(79(117)95-64)19-34-8-15-51(126-55)46(89)18-34/h8-11,13-16,18,20-29,40,48,57-59,62-77,86-88,100-102,104-108,110-116H,3-7,12,17,19,30-32,91H2,1-2H3,(H,92,103)(H,93,118)(H,94,109)(H,95,117)(H,96,121)(H,97,120)(H,98,122)(H,99,119)(H,123,124)/t40-,48-,57-,58-,59-,62+,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76+,77-,86+,87+,88-/m0/s1 3D Structure for NP0023424 (Teicoplanin product II) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C88H97Cl2N9O34 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1895.6700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1893.55150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,19S,22R,37R,40S,52S)-22-amino-63,65-dichloro-64-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-[(4S)-4-hydroxydecanamido]-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8(64),9,11,14,16,23,25,27(61),29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,19S,22R,37R,40S,52S)-22-amino-63,65-dichloro-64-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-[(4S)-4-hydroxydecanamido]-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8(64),9,11,14,16,23,25,27(61),29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCC(O)CCC(=O)NC1C(O)C(O)C(CO)OC1OC1=C2OC3=C(Cl)C=C(C=C3)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C3NC(=O)C(NC(=O)C4NC(=O)C5NC(=O)C(CC6=CC(Cl)=C(OC1=CC4=C2)C=C6)NC(=O)C(N)C1=CC(OC2=CC(O)=CC5=C2)=C(O)C=C1)C1=CC(=C(O)C=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C=C1C(NC3=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C88H97Cl2N9O34/c1-3-4-5-6-7-40(104)12-17-60(109)94-68-74(114)71(111)58(31-101)130-87(68)133-78-55-25-39-26-56(78)127-52-16-11-37(23-47(52)90)77(132-86-67(92-33(2)103)73(113)70(110)57(30-100)129-86)69-84(122)98-66(85(123)124)45-28-42(106)29-54(128-88-76(116)75(115)72(112)59(32-102)131-88)61(45)44-22-36(10-13-49(44)107)63(81(119)99-69)96-83(121)65(39)97-82(120)64-38-20-41(105)27-43(21-38)125-53-24-35(9-14-50(53)108)62(91)80(118)93-48(79(117)95-64)19-34-8-15-51(126-55)46(89)18-34/h8-11,13-16,18,20-29,40,48,57-59,62-77,86-88,100-102,104-108,110-116H,3-7,12,17,19,30-32,91H2,1-2H3,(H,92,103)(H,93,118)(H,94,109)(H,95,117)(H,96,121)(H,97,120)(H,98,122)(H,99,119)(H,123,124) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VSZWXPWUVNLPKQ-UHFFFAOYSA-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 | NPA002375 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444482 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583756 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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