Showing NP-Card for 21978C2(D-Asn11) (NP0006882)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:47:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006882 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 21978C2(D-Asn11) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 21978C2(D-Asn11) belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. 21978C2(D-Asn11) is found in Streptomyces. Based on a literature review very few articles have been published on 21978C2(D-Asn11). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006882 (21978C2(D-Asn11))
Mrv1652307012119073D
225228 0 0 0 0 999 V2000
-3.4040 5.2386 4.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3683 4.2128 4.3713 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.3921 4.5801 4.2579 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6414 3.9292 3.7595 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5773 3.7399 2.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8360 3.2091 1.6391 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6071 3.0275 0.1280 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1097 4.3076 -0.4728 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8856 4.1936 -1.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3510 4.8834 -3.9588 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0006882 (21978C2(D-Asn11))
RDKit 3D
225228 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0006882 (21978C2(D-Asn11))
Mrv1652307012119073D
225228 0 0 0 0 999 V2000
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1120 1 0 0 0 0
1121 1 0 0 0 0
1122 1 0 0 0 0
2123 1 6 0 0 0
3124 1 0 0 0 0
3125 1 0 0 0 0
3126 1 0 0 0 0
4127 1 0 0 0 0
4128 1 0 0 0 0
5129 1 0 0 0 0
5130 1 0 0 0 0
6131 1 0 0 0 0
6132 1 0 0 0 0
7133 1 0 0 0 0
7134 1 0 0 0 0
8135 1 0 0 0 0
8136 1 0 0 0 0
9137 1 0 0 0 0
9138 1 0 0 0 0
10139 1 0 0 0 0
10140 1 0 0 0 0
11141 1 0 0 0 0
11142 1 0 0 0 0
14143 1 0 0 0 0
15144 1 6 0 0 0
16145 1 0 0 0 0
16146 1 0 0 0 0
18147 1 0 0 0 0
19148 1 0 0 0 0
21149 1 0 0 0 0
22150 1 0 0 0 0
23151 1 0 0 0 0
24152 1 0 0 0 0
28153 1 0 0 0 0
29154 1 6 0 0 0
30155 1 0 0 0 0
30156 1 0 0 0 0
32157 1 0 0 0 0
32158 1 0 0 0 0
36159 1 0 0 0 0
37160 1 1 0 0 0
38161 1 0 0 0 0
38162 1 0 0 0 0
41163 1 0 0 0 0
44164 1 0 0 0 0
45165 1 6 0 0 0
48166 1 0 0 0 0
49167 1 0 0 0 0
49168 1 0 0 0 0
52169 1 0 0 0 0
53170 1 1 0 0 0
54171 1 0 0 0 0
54172 1 0 0 0 0
55173 1 0 0 0 0
55174 1 0 0 0 0
56175 1 0 0 0 0
56176 1 0 0 0 0
57177 1 0 0 0 0
57178 1 0 0 0 0
60179 1 0 0 0 0
61180 1 6 0 0 0
62181 1 0 0 0 0
62182 1 0 0 0 0
65183 1 0 0 0 0
68184 1 0 0 0 0
69185 1 1 0 0 0
70186 1 0 0 0 0
70187 1 0 0 0 0
70188 1 0 0 0 0
73189 1 0 0 0 0
74190 1 1 0 0 0
75191 1 0 0 0 0
75192 1 0 0 0 0
78193 1 0 0 0 0
81194 1 0 0 0 0
82195 1 0 0 0 0
82196 1 0 0 0 0
85197 1 0 0 0 0
86198 1 6 0 0 0
87199 1 0 0 0 0
87200 1 0 0 0 0
89201 1 0 0 0 0
89202 1 0 0 0 0
93203 1 0 0 0 0
94204 1 1 0 0 0
95205 1 6 0 0 0
96206 1 0 0 0 0
96207 1 0 0 0 0
96208 1 0 0 0 0
97209 1 0 0 0 0
97210 1 0 0 0 0
100211 1 0 0 0 0
103212 1 0 0 0 0
104213 1 6 0 0 0
105214 1 0 0 0 0
105215 1 0 0 0 0
109216 1 0 0 0 0
110217 1 0 0 0 0
111218 1 0 0 0 0
112219 1 0 0 0 0
114220 1 0 0 0 0
114221 1 0 0 0 0
118222 1 1 0 0 0
119223 1 0 0 0 0
119224 1 0 0 0 0
119225 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006882
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])C([H])([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C75H106N18O26/c1-36(2)17-10-8-6-7-9-11-23-56(97)85-46(26-40-33-80-44-21-15-13-18-41(40)44)69(112)88-48(29-55(79)96)70(113)90-51(32-62(106)107)72(115)93-64-39(5)119-75(118)52(27-53(94)42-19-12-14-20-43(42)77)91-74(117)63(37(3)25-59(100)101)92-71(114)47(28-54(78)95)86-58(99)34-81-66(109)49(30-60(102)103)87-65(108)38(4)83-68(111)50(31-61(104)105)89-67(110)45(22-16-24-76)84-57(98)35-82-73(64)116/h12-15,18-21,33,36-39,45-52,63-64,80H,6-11,16-17,22-32,34-35,76-77H2,1-5H3,(H2,78,95)(H2,79,96)(H,81,109)(H,82,116)(H,83,111)(H,84,98)(H,85,97)(H,86,99)(H,87,108)(H,88,112)(H,89,110)(H,90,113)(H,91,117)(H,92,114)(H,93,115)(H,100,101)(H,102,103)(H,104,105)(H,106,107)/t37-,38+,39-,45-,46-,47+,48+,49-,50-,51-,52-,63-,64-/m0/s1
> <INCHI_KEY>
XWXIXPWFHRYZNW-GPWJREGUSA-N
> <FORMULA>
C75H106N18O26
> <MOLECULAR_WEIGHT>
1675.773
> <EXACT_MASS>
1674.752565605
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
225
> <JCHEM_AVERAGE_POLARIZABILITY>
166.26404705612225
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-3-{[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-9-(carbamoylmethyl)-15,21-bis(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-3-[(2R)-3-carbamoyl-2-[(2S)-3-(1H-indol-3-yl)-2-(10-methylundecanamido)propanamido]propanamido]propanoic acid
> <ALOGPS_LOGP>
-0.28
> <JCHEM_LOGP>
-9.03456426030082
> <ALOGPS_LOGS>
-5.24
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.3961268722086557
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9603102267216794
> <JCHEM_PKA_STRONGEST_BASIC>
9.595002813299594
> <JCHEM_POLAR_SURFACE_AREA>
724.88
> <JCHEM_REFRACTIVITY>
409.02890000000036
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.71e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-9-(carbamoylmethyl)-15,21-bis(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-3-[(2R)-3-carbamoyl-2-[(2S)-3-(1H-indol-3-yl)-2-(10-methylundecanamido)propanamido]propanamido]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006882 (21978C2(D-Asn11))
RDKit 3D
225228 0 0 0 0 0 0 0 0999 V2000
-3.4040 5.2386 4.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3683 4.2128 4.3713 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5505 3.0308 5.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9962 4.7685 4.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1134 3.8577 4.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3921 4.5801 4.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6414 3.9292 3.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5773 3.7399 2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8360 3.2091 1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6071 3.0275 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1097 4.3076 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8856 4.1936 -1.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7053 3.5241 -2.6032 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7949 4.8238 -2.5371 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3510 4.8834 -3.9588 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3245 3.5420 -4.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 3.2230 -5.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8796 3.5319 -6.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2920 3.1973 -8.1053 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0766 2.6888 -7.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8775 2.1847 -8.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0723 1.6677 -8.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 1.6855 -6.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2938 2.1935 -6.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1106 2.7057 -6.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1605 5.7176 -3.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 6.7914 -3.2076 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0300 5.5407 -4.6236 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2498 6.3686 -4.5865 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8608 7.8075 -4.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0829 8.6783 -4.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1804 8.1673 -4.5935 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0682 5.8394 -3.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4363 5.5332 -3.4251 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9686 5.0059 -2.1477 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4405 5.1074 -2.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3219 7.2246 -1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5644 3.5515 -2.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0315 3.0501 -3.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7343 2.7497 -0.9263 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2752 0.4602 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9230 0.9317 0.7527 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5609 -0.8806 -0.6012 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4103 -2.5986 -3.1109 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3074 -3.4390 -2.6804 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8921 -4.7580 -2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7571 -5.6575 -1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9988 -3.2984 -3.5756 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7148 -1.9167 -3.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0454 -1.1535 -4.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2862 0.0213 -3.9036 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.8590 -4.0586 -2.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2995 -4.5172 -1.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2344 -4.3037 -2.7847 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2544 -3.3279 -3.1051 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2881 -3.1997 -4.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5813 -3.7933 -2.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7463 -5.0606 -2.5519 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6407 -2.9920 -2.1912 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6476 -1.9233 -1.2293 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3082 -0.7261 -1.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3901 0.4503 -1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8363 1.5086 -1.4612 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9774 0.3649 0.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3167 -1.5698 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8757 -0.4179 -0.9992 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4990 -2.4228 0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9861 -3.4109 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9886 -4.5099 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0123 -5.3106 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0360 -4.7199 2.0487 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3330 -4.6051 3.4866 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0636 -5.9036 3.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1827 -7.0813 3.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6085 -8.4063 3.7722 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0133 -6.9538 3.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0967 -4.4277 4.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9017 -5.3611 5.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1373 -3.4286 4.2063 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1959 -2.0112 4.3120 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4532 -1.5619 5.0750 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4316 -0.0240 5.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3546 -2.0181 6.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2477 -1.4733 7.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4493 -0.5994 6.9165 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0702 -1.9965 8.5761 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1362 -1.2950 3.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 -1.4231 2.3647 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1360 -0.5560 2.4000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 -0.8810 1.7964 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8212 -2.1121 2.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2274 -2.2206 3.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1625 -1.2785 4.4675 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7492 -3.4779 4.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8523 -4.5686 3.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3470 -5.7757 3.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7350 -5.9197 5.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6375 -4.8381 5.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1483 -3.6581 5.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0600 -2.5627 6.3471 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0659 0.2584 1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9930 0.8347 3.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8996 0.6392 1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9047 1.2654 -0.2168 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8953 0.8139 -1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2841 5.4260 5.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4284 4.8671 4.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2304 6.2097 4.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6403 3.8805 3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9025 3.3994 6.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4162 2.4476 4.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6401 2.4214 5.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9638 5.7181 3.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8165 4.9815 5.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0647 3.7418 2.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0671 2.8585 4.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2969 5.5911 3.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5032 4.6546 5.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4844 4.5571 4.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7586 2.9366 4.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 3.0718 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3528 4.7758 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1252 2.2248 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7004 3.8783 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5632 2.6899 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8417 2.2545 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1409 4.5597 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8442 5.1255 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1545 5.3579 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2820 5.3861 -4.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3577 3.0386 -4.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 2.9157 -3.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8639 3.9619 -6.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7260 3.3141 -9.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7632 2.1615 -9.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1923 1.2706 -6.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4450 2.2157 -4.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7085 6.3498 -5.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3626 7.9792 -3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2027 8.1453 -5.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7343 10.4479 -3.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0206 10.7433 -4.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0744 5.6479 -4.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3918 5.5200 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8571 4.5178 -2.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8326 4.6686 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5716 7.5436 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1830 3.1353 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0857 1.0886 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006882 (21978C2(D-Asn11))HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -3.404 5.239 4.874 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.368 4.213 4.371 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.551 3.031 5.341 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.996 4.769 4.520 0.00 0.00 C+0 HETATM 5 C UNK 0 0.113 3.858 4.014 0.00 0.00 C+0 HETATM 6 C UNK 0 1.392 4.580 4.258 0.00 0.00 C+0 HETATM 7 C UNK 0 2.641 3.929 3.760 0.00 0.00 C+0 HETATM 8 C UNK 0 2.577 3.740 2.249 0.00 0.00 C+0 HETATM 9 C UNK 0 3.836 3.209 1.639 0.00 0.00 C+0 HETATM 10 C UNK 0 3.607 3.027 0.128 0.00 0.00 C+0 HETATM 11 C UNK 0 3.110 4.308 -0.473 0.00 0.00 C+0 HETATM 12 C UNK 0 2.886 4.194 -1.972 0.00 0.00 C+0 HETATM 13 O UNK 0 3.705 3.524 -2.603 0.00 0.00 O+0 HETATM 14 N UNK 0 1.795 4.824 -2.537 0.00 0.00 N+0 HETATM 15 C UNK 0 1.351 4.883 -3.959 0.00 0.00 C+0 HETATM 16 C UNK 0 1.325 3.542 -4.522 0.00 0.00 C+0 HETATM 17 C UNK 0 0.982 3.223 -5.900 0.00 0.00 C+0 HETATM 18 C UNK 0 1.880 3.532 -6.961 0.00 0.00 C+0 HETATM 19 N UNK 0 1.292 3.197 -8.105 0.00 0.00 N+0 HETATM 20 C UNK 0 0.077 2.689 -7.898 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.878 2.185 -8.754 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.072 1.668 -8.264 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.253 1.686 -6.899 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.294 2.193 -6.058 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.111 2.706 -6.535 0.00 0.00 C+0 HETATM 26 C UNK 0 0.161 5.718 -3.976 0.00 0.00 C+0 HETATM 27 O UNK 0 0.327 6.791 -3.208 0.00 0.00 O+0 HETATM 28 N UNK 0 -1.030 5.541 -4.624 0.00 0.00 N+0 HETATM 29 C UNK 0 -2.250 6.369 -4.587 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.861 7.808 -4.338 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.083 8.678 -4.344 0.00 0.00 C+0 HETATM 32 N UNK 0 -2.933 10.046 -4.065 0.00 0.00 N+0 HETATM 33 O UNK 0 -4.180 8.167 -4.593 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.068 5.839 -3.479 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.399 5.625 -2.405 0.00 0.00 O+0 HETATM 36 N UNK 0 -4.436 5.533 -3.425 0.00 0.00 N+0 HETATM 37 C UNK 0 -4.969 5.006 -2.148 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.441 5.107 -2.102 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.952 6.489 -2.228 0.00 0.00 C+0 HETATM 40 O UNK 0 -7.066 7.040 -3.351 0.00 0.00 O+0 HETATM 41 O UNK 0 -7.322 7.225 -1.110 0.00 0.00 O+0 HETATM 42 C UNK 0 -4.564 3.551 -2.058 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.032 3.050 -3.076 0.00 0.00 O+0 HETATM 44 N UNK 0 -4.734 2.750 -0.926 0.00 0.00 N+0 HETATM 45 C UNK 0 -4.298 1.345 -0.878 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.275 0.460 -0.228 0.00 0.00 C+0 HETATM 47 O UNK 0 -5.923 0.932 0.753 0.00 0.00 O+0 HETATM 48 N UNK 0 -5.561 -0.881 -0.601 0.00 0.00 N+0 HETATM 49 C UNK 0 -4.554 -1.884 -0.919 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.521 -2.236 -2.347 0.00 0.00 C+0 HETATM 51 O UNK 0 -5.649 -2.205 -2.952 0.00 0.00 O+0 HETATM 52 N UNK 0 -3.410 -2.599 -3.111 0.00 0.00 N+0 HETATM 53 C UNK 0 -2.307 -3.439 -2.680 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.892 -4.758 -2.134 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.757 -5.657 -1.661 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.380 -6.927 -1.144 0.00 0.00 C+0 HETATM 57 N UNK 0 -1.401 -7.859 -0.662 0.00 0.00 N+0 HETATM 58 C UNK 0 -1.500 -3.839 -3.857 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.196 -3.967 -4.934 0.00 0.00 O+0 HETATM 60 N UNK 0 -0.145 -4.088 -3.955 0.00 0.00 N+0 HETATM 61 C UNK 0 0.999 -3.298 -3.576 0.00 0.00 C+0 HETATM 62 C UNK 0 0.715 -1.917 -3.112 0.00 0.00 C+0 HETATM 63 C UNK 0 0.045 -1.153 -4.178 0.00 0.00 C+0 HETATM 64 O UNK 0 -0.286 0.021 -3.904 0.00 0.00 O+0 HETATM 65 O UNK 0 -0.235 -1.631 -5.423 0.00 0.00 O+0 HETATM 66 C UNK 0 1.859 -4.059 -2.619 0.00 0.00 C+0 HETATM 67 O UNK 0 1.300 -4.517 -1.579 0.00 0.00 O+0 HETATM 68 N UNK 0 3.234 -4.304 -2.785 0.00 0.00 N+0 HETATM 69 C UNK 0 4.254 -3.328 -3.105 0.00 0.00 C+0 HETATM 70 C UNK 0 4.288 -3.200 -4.634 0.00 0.00 C+0 HETATM 71 C UNK 0 5.581 -3.793 -2.604 0.00 0.00 C+0 HETATM 72 O UNK 0 5.746 -5.061 -2.552 0.00 0.00 O+0 HETATM 73 N UNK 0 6.641 -2.992 -2.191 0.00 0.00 N+0 HETATM 74 C UNK 0 6.648 -1.923 -1.229 0.00 0.00 C+0 HETATM 75 C UNK 0 7.308 -0.726 -1.903 0.00 0.00 C+0 HETATM 76 C UNK 0 7.390 0.450 -1.006 0.00 0.00 C+0 HETATM 77 O UNK 0 7.836 1.509 -1.461 0.00 0.00 O+0 HETATM 78 O UNK 0 6.977 0.365 0.301 0.00 0.00 O+0 HETATM 79 C UNK 0 5.317 -1.570 -0.721 0.00 0.00 C+0 HETATM 80 O UNK 0 4.876 -0.418 -0.999 0.00 0.00 O+0 HETATM 81 N UNK 0 4.499 -2.423 0.052 0.00 0.00 N+0 HETATM 82 C UNK 0 4.986 -3.411 1.000 0.00 0.00 C+0 HETATM 83 C UNK 0 3.989 -4.510 1.034 0.00 0.00 C+0 HETATM 84 O UNK 0 4.012 -5.311 0.063 0.00 0.00 O+0 HETATM 85 N UNK 0 3.036 -4.720 2.049 0.00 0.00 N+0 HETATM 86 C UNK 0 3.333 -4.605 3.487 0.00 0.00 C+0 HETATM 87 C UNK 0 4.064 -5.904 3.838 0.00 0.00 C+0 HETATM 88 C UNK 0 3.183 -7.081 3.543 0.00 0.00 C+0 HETATM 89 N UNK 0 3.608 -8.406 3.772 0.00 0.00 N+0 HETATM 90 O UNK 0 2.013 -6.954 3.075 0.00 0.00 O+0 HETATM 91 C UNK 0 2.097 -4.428 4.273 0.00 0.00 C+0 HETATM 92 O UNK 0 1.902 -5.361 5.147 0.00 0.00 O+0 HETATM 93 N UNK 0 1.137 -3.429 4.206 0.00 0.00 N+0 HETATM 94 C UNK 0 1.196 -2.011 4.312 0.00 0.00 C+0 HETATM 95 C UNK 0 2.453 -1.562 5.075 0.00 0.00 C+0 HETATM 96 C UNK 0 2.432 -0.024 5.131 0.00 0.00 C+0 HETATM 97 C UNK 0 2.355 -2.018 6.492 0.00 0.00 C+0 HETATM 98 C UNK 0 1.248 -1.473 7.275 0.00 0.00 C+0 HETATM 99 O UNK 0 0.449 -0.599 6.917 0.00 0.00 O+0 HETATM 100 O UNK 0 1.070 -1.996 8.576 0.00 0.00 O+0 HETATM 101 C UNK 0 1.136 -1.295 3.006 0.00 0.00 C+0 HETATM 102 O UNK 0 2.258 -1.423 2.365 0.00 0.00 O+0 HETATM 103 N UNK 0 0.136 -0.556 2.400 0.00 0.00 N+0 HETATM 104 C UNK 0 -1.121 -0.881 1.796 0.00 0.00 C+0 HETATM 105 C UNK 0 -1.821 -2.112 2.220 0.00 0.00 C+0 HETATM 106 C UNK 0 -2.227 -2.221 3.622 0.00 0.00 C+0 HETATM 107 O UNK 0 -2.163 -1.278 4.468 0.00 0.00 O+0 HETATM 108 C UNK 0 -2.749 -3.478 4.136 0.00 0.00 C+0 HETATM 109 C UNK 0 -2.852 -4.569 3.297 0.00 0.00 C+0 HETATM 110 C UNK 0 -3.347 -5.776 3.801 0.00 0.00 C+0 HETATM 111 C UNK 0 -3.735 -5.920 5.103 0.00 0.00 C+0 HETATM 112 C UNK 0 -3.638 -4.838 5.953 0.00 0.00 C+0 HETATM 113 C UNK 0 -3.148 -3.658 5.439 0.00 0.00 C+0 HETATM 114 N UNK 0 -3.060 -2.563 6.347 0.00 0.00 N+0 HETATM 115 C UNK 0 -2.066 0.258 1.947 0.00 0.00 C+0 HETATM 116 O UNK 0 -1.993 0.835 3.077 0.00 0.00 O+0 HETATM 117 O UNK 0 -2.900 0.639 1.001 0.00 0.00 O+0 HETATM 118 C UNK 0 -2.905 1.265 -0.217 0.00 0.00 C+0 HETATM 119 C UNK 0 -1.895 0.814 -1.215 0.00 0.00 C+0 HETATM 120 H UNK 0 -3.284 5.426 5.955 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.428 4.867 4.706 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.230 6.210 4.359 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.640 3.881 3.362 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.902 3.399 6.328 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.416 2.448 4.918 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.640 2.421 5.435 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.964 5.718 3.936 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.817 4.981 5.591 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.065 3.742 2.924 0.00 0.00 H+0 HETATM 130 H UNK 0 0.067 2.858 4.451 0.00 0.00 H+0 HETATM 131 H UNK 0 1.297 5.591 3.809 0.00 0.00 H+0 HETATM 132 H UNK 0 1.503 4.655 5.379 0.00 0.00 H+0 HETATM 133 H UNK 0 3.484 4.557 4.053 0.00 0.00 H+0 HETATM 134 H UNK 0 2.759 2.937 4.236 0.00 0.00 H+0 HETATM 135 H UNK 0 1.745 3.072 1.989 0.00 0.00 H+0 HETATM 136 H UNK 0 2.353 4.776 1.874 0.00 0.00 H+0 HETATM 137 H UNK 0 4.125 2.225 2.075 0.00 0.00 H+0 HETATM 138 H UNK 0 4.700 3.878 1.796 0.00 0.00 H+0 HETATM 139 H UNK 0 4.563 2.690 -0.324 0.00 0.00 H+0 HETATM 140 H UNK 0 2.842 2.255 -0.049 0.00 0.00 H+0 HETATM 141 H UNK 0 2.141 4.560 0.001 0.00 0.00 H+0 HETATM 142 H UNK 0 3.844 5.125 -0.315 0.00 0.00 H+0 HETATM 143 H UNK 0 1.155 5.358 -1.872 0.00 0.00 H+0 HETATM 144 H UNK 0 2.282 5.386 -4.439 0.00 0.00 H+0 HETATM 145 H UNK 0 2.358 3.039 -4.377 0.00 0.00 H+0 HETATM 146 H UNK 0 0.630 2.916 -3.852 0.00 0.00 H+0 HETATM 147 H UNK 0 2.864 3.962 -6.839 0.00 0.00 H+0 HETATM 148 H UNK 0 1.726 3.314 -9.074 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.763 2.162 -9.823 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.847 1.257 -8.933 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.192 1.271 -6.519 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.445 2.216 -4.967 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.205 4.711 -5.277 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.708 6.350 -5.572 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.363 7.979 -3.360 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.203 8.145 -5.140 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.734 10.448 -3.125 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.021 10.743 -4.840 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.074 5.648 -4.201 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.392 5.520 -1.360 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.857 4.518 -2.954 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.833 4.669 -1.155 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.572 7.544 -0.513 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.183 3.135 -0.077 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.086 1.089 -1.950 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.548 -1.208 -0.663 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.821 -2.812 -0.325 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.555 -1.614 -0.596 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.386 -2.215 -4.099 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.753 -3.015 -1.849 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.470 -5.246 -2.939 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.533 -4.598 -1.269 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.227 -5.189 -0.798 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.054 -5.799 -2.477 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.025 -6.661 -0.283 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.012 -7.329 -1.965 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.766 -8.846 -0.755 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.494 -7.721 -1.147 0.00 0.00 H+0 HETATM 179 H UNK 0 0.144 -5.030 -4.388 0.00 0.00 H+0 HETATM 180 H UNK 0 1.558 -3.161 -4.562 0.00 0.00 H+0 HETATM 181 H UNK 0 0.242 -1.813 -2.127 0.00 0.00 H+0 HETATM 182 H UNK 0 1.722 -1.416 -2.986 0.00 0.00 H+0 HETATM 183 H UNK 0 0.324 -2.252 -5.988 0.00 0.00 H+0 HETATM 184 H UNK 0 3.596 -5.302 -2.669 0.00 0.00 H+0 HETATM 185 H UNK 0 4.032 -2.321 -2.734 0.00 0.00 H+0 HETATM 186 H UNK 0 3.726 -3.974 -5.150 0.00 0.00 H+0 HETATM 187 H UNK 0 3.892 -2.207 -4.972 0.00 0.00 H+0 HETATM 188 H UNK 0 5.365 -3.187 -4.976 0.00 0.00 H+0 HETATM 189 H UNK 0 7.601 -3.166 -2.634 0.00 0.00 H+0 HETATM 190 H UNK 0 7.286 -2.139 -0.333 0.00 0.00 H+0 HETATM 191 H UNK 0 8.301 -0.967 -2.296 0.00 0.00 H+0 HETATM 192 H UNK 0 6.598 -0.442 -2.735 0.00 0.00 H+0 HETATM 193 H UNK 0 7.568 0.100 1.055 0.00 0.00 H+0 HETATM 194 H UNK 0 3.459 -2.321 -0.082 0.00 0.00 H+0 HETATM 195 H UNK 0 6.003 -3.770 0.724 0.00 0.00 H+0 HETATM 196 H UNK 0 5.109 -2.955 2.022 0.00 0.00 H+0 HETATM 197 H UNK 0 2.051 -4.977 1.823 0.00 0.00 H+0 HETATM 198 H UNK 0 4.099 -3.816 3.651 0.00 0.00 H+0 HETATM 199 H UNK 0 4.132 -5.877 4.964 0.00 0.00 H+0 HETATM 200 H UNK 0 5.026 -5.940 3.339 0.00 0.00 H+0 HETATM 201 H UNK 0 3.841 -9.017 2.979 0.00 0.00 H+0 HETATM 202 H UNK 0 3.685 -8.755 4.737 0.00 0.00 H+0 HETATM 203 H UNK 0 0.134 -3.797 4.039 0.00 0.00 H+0 HETATM 204 H UNK 0 0.393 -1.692 5.015 0.00 0.00 H+0 HETATM 205 H UNK 0 3.377 -1.816 4.576 0.00 0.00 H+0 HETATM 206 H UNK 0 1.443 0.356 4.762 0.00 0.00 H+0 HETATM 207 H UNK 0 2.510 0.343 6.171 0.00 0.00 H+0 HETATM 208 H UNK 0 3.293 0.417 4.590 0.00 0.00 H+0 HETATM 209 H UNK 0 2.437 -3.131 6.589 0.00 0.00 H+0 HETATM 210 H UNK 0 3.300 -1.673 7.041 0.00 0.00 H+0 HETATM 211 H UNK 0 0.596 -2.877 8.670 0.00 0.00 H+0 HETATM 212 H UNK 0 0.350 0.507 2.337 0.00 0.00 H+0 HETATM 213 H UNK 0 -1.017 -1.001 0.675 0.00 0.00 H+0 HETATM 214 H UNK 0 -2.800 -2.091 1.640 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.359 -3.049 1.821 0.00 0.00 H+0 HETATM 216 H UNK 0 -2.582 -4.585 2.256 0.00 0.00 H+0 HETATM 217 H UNK 0 -3.436 -6.647 3.161 0.00 0.00 H+0 HETATM 218 H UNK 0 -4.127 -6.854 5.510 0.00 0.00 H+0 HETATM 219 H UNK 0 -3.945 -4.945 6.989 0.00 0.00 H+0 HETATM 220 H UNK 0 -3.705 -1.762 6.373 0.00 0.00 H+0 HETATM 221 H UNK 0 -2.266 -2.594 7.033 0.00 0.00 H+0 HETATM 222 H UNK 0 -2.643 2.358 -0.040 0.00 0.00 H+0 HETATM 223 H UNK 0 -0.861 1.207 -0.997 0.00 0.00 H+0 HETATM 224 H UNK 0 -2.147 1.278 -2.216 0.00 0.00 H+0 HETATM 225 H UNK 0 -1.803 -0.242 -1.414 0.00 0.00 H+0 CONECT 1 2 120 121 122 CONECT 2 1 3 4 123 CONECT 3 2 124 125 126 CONECT 4 2 5 127 128 CONECT 5 4 6 129 130 CONECT 6 5 7 131 132 CONECT 7 6 8 133 134 CONECT 8 7 9 135 136 CONECT 9 8 10 137 138 CONECT 10 9 11 139 140 CONECT 11 10 12 141 142 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 143 CONECT 15 14 16 26 144 CONECT 16 15 17 145 146 CONECT 17 16 18 25 CONECT 18 17 19 147 CONECT 19 18 20 148 CONECT 20 19 21 25 CONECT 21 20 22 149 CONECT 22 21 23 150 CONECT 23 22 24 151 CONECT 24 23 25 152 CONECT 25 24 17 20 CONECT 26 15 27 28 CONECT 27 26 CONECT 28 26 29 153 CONECT 29 28 30 34 154 CONECT 30 29 31 155 156 CONECT 31 30 32 33 CONECT 32 31 157 158 CONECT 33 31 CONECT 34 29 35 36 CONECT 35 34 CONECT 36 34 37 159 CONECT 37 36 38 42 160 CONECT 38 37 39 161 162 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 163 CONECT 42 37 43 44 CONECT 43 42 CONECT 44 42 45 164 CONECT 45 44 46 118 165 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 166 CONECT 49 48 50 167 168 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 169 CONECT 53 52 54 58 170 CONECT 54 53 55 171 172 CONECT 55 54 56 173 174 CONECT 56 55 57 175 176 CONECT 57 56 177 178 CONECT 58 53 59 60 CONECT 59 58 CONECT 60 58 61 179 CONECT 61 60 62 66 180 CONECT 62 61 63 181 182 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 183 CONECT 66 61 67 68 CONECT 67 66 CONECT 68 66 69 184 CONECT 69 68 70 71 185 CONECT 70 69 186 187 188 CONECT 71 69 72 73 CONECT 72 71 CONECT 73 71 74 189 CONECT 74 73 75 79 190 CONECT 75 74 76 191 192 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 193 CONECT 79 74 80 81 CONECT 80 79 CONECT 81 79 82 194 CONECT 82 81 83 195 196 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 197 CONECT 86 85 87 91 198 CONECT 87 86 88 199 200 CONECT 88 87 89 90 CONECT 89 88 201 202 CONECT 90 88 CONECT 91 86 92 93 CONECT 92 91 CONECT 93 91 94 203 CONECT 94 93 95 101 204 CONECT 95 94 96 97 205 CONECT 96 95 206 207 208 CONECT 97 95 98 209 210 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 211 CONECT 101 94 102 103 CONECT 102 101 CONECT 103 101 104 212 CONECT 104 103 105 115 213 CONECT 105 104 106 214 215 CONECT 106 105 107 108 CONECT 107 106 CONECT 108 106 109 113 CONECT 109 108 110 216 CONECT 110 109 111 217 CONECT 111 110 112 218 CONECT 112 111 113 219 CONECT 113 112 114 108 CONECT 114 113 220 221 CONECT 115 104 116 117 CONECT 116 115 CONECT 117 115 118 CONECT 118 117 119 45 222 CONECT 119 118 223 224 225 CONECT 120 1 CONECT 121 1 CONECT 122 1 CONECT 123 2 CONECT 124 3 CONECT 125 3 CONECT 126 3 CONECT 127 4 CONECT 128 4 CONECT 129 5 CONECT 130 5 CONECT 131 6 CONECT 132 6 CONECT 133 7 CONECT 134 7 CONECT 135 8 CONECT 136 8 CONECT 137 9 CONECT 138 9 CONECT 139 10 CONECT 140 10 CONECT 141 11 CONECT 142 11 CONECT 143 14 CONECT 144 15 CONECT 145 16 CONECT 146 16 CONECT 147 18 CONECT 148 19 CONECT 149 21 CONECT 150 22 CONECT 151 23 CONECT 152 24 CONECT 153 28 CONECT 154 29 CONECT 155 30 CONECT 156 30 CONECT 157 32 CONECT 158 32 CONECT 159 36 CONECT 160 37 CONECT 161 38 CONECT 162 38 CONECT 163 41 CONECT 164 44 CONECT 165 45 CONECT 166 48 CONECT 167 49 CONECT 168 49 CONECT 169 52 CONECT 170 53 CONECT 171 54 CONECT 172 54 CONECT 173 55 CONECT 174 55 CONECT 175 56 CONECT 176 56 CONECT 177 57 CONECT 178 57 CONECT 179 60 CONECT 180 61 CONECT 181 62 CONECT 182 62 CONECT 183 65 CONECT 184 68 CONECT 185 69 CONECT 186 70 CONECT 187 70 CONECT 188 70 CONECT 189 73 CONECT 190 74 CONECT 191 75 CONECT 192 75 CONECT 193 78 CONECT 194 81 CONECT 195 82 CONECT 196 82 CONECT 197 85 CONECT 198 86 CONECT 199 87 CONECT 200 87 CONECT 201 89 CONECT 202 89 CONECT 203 93 CONECT 204 94 CONECT 205 95 CONECT 206 96 CONECT 207 96 CONECT 208 96 CONECT 209 97 CONECT 210 97 CONECT 211 100 CONECT 212 103 CONECT 213 104 CONECT 214 105 CONECT 215 105 CONECT 216 109 CONECT 217 110 CONECT 218 111 CONECT 219 112 CONECT 220 114 CONECT 221 114 CONECT 222 118 CONECT 223 119 CONECT 224 119 CONECT 225 119 MASTER 0 0 0 0 0 0 0 0 225 0 456 0 END SMILES for NP0006882 (21978C2(D-Asn11))[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])C([H])([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0006882 (21978C2(D-Asn11))InChI=1S/C75H106N18O26/c1-36(2)17-10-8-6-7-9-11-23-56(97)85-46(26-40-33-80-44-21-15-13-18-41(40)44)69(112)88-48(29-55(79)96)70(113)90-51(32-62(106)107)72(115)93-64-39(5)119-75(118)52(27-53(94)42-19-12-14-20-43(42)77)91-74(117)63(37(3)25-59(100)101)92-71(114)47(28-54(78)95)86-58(99)34-81-66(109)49(30-60(102)103)87-65(108)38(4)83-68(111)50(31-61(104)105)89-67(110)45(22-16-24-76)84-57(98)35-82-73(64)116/h12-15,18-21,33,36-39,45-52,63-64,80H,6-11,16-17,22-32,34-35,76-77H2,1-5H3,(H2,78,95)(H2,79,96)(H,81,109)(H,82,116)(H,83,111)(H,84,98)(H,85,97)(H,86,99)(H,87,108)(H,88,112)(H,89,110)(H,90,113)(H,91,117)(H,92,114)(H,93,115)(H,100,101)(H,102,103)(H,104,105)(H,106,107)/t37-,38+,39-,45-,46-,47+,48+,49-,50-,51-,52-,63-,64-/m0/s1 3D Structure for NP0006882 (21978C2(D-Asn11)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C75H106N18O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1675.7730 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1674.75257 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S)-3-{[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-9-(carbamoylmethyl)-15,21-bis(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-3-[(2R)-3-carbamoyl-2-[(2S)-3-(1H-indol-3-yl)-2-(10-methylundecanamido)propanamido]propanamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S)-3-{[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-9-(carbamoylmethyl)-15,21-bis(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-3-[(2R)-3-carbamoyl-2-[(2S)-3-(1H-indol-3-yl)-2-(10-methylundecanamido)propanamido]propanamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@H](C)OC(=O)[C@H](CC(=O)C2=CC=CC=C2N)NC(=O)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)C(C)CC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H106N18O26/c1-36(2)17-10-8-6-7-9-11-23-56(97)85-46(26-40-33-80-44-21-15-13-18-41(40)44)69(112)88-48(29-55(79)96)70(113)90-51(32-62(106)107)72(115)93-64-39(5)119-75(118)52(27-53(94)42-19-12-14-20-43(42)77)91-74(117)63(37(3)25-59(100)101)92-71(114)47(28-54(78)95)86-58(99)34-81-66(109)49(30-60(102)103)87-65(108)38(4)83-68(111)50(31-61(104)105)89-67(110)45(22-16-24-76)84-57(98)35-82-73(64)116/h12-15,18-21,33,36-39,45-52,63-64,80H,6-11,16-17,22-32,34-35,76-77H2,1-5H3,(H2,78,95)(H2,79,96)(H,81,109)(H,82,116)(H,83,111)(H,84,98)(H,85,97)(H,86,99)(H,87,108)(H,88,112)(H,89,110)(H,90,113)(H,91,117)(H,92,114)(H,93,115)(H,100,101)(H,102,103)(H,104,105)(H,106,107)/t37?,38-,39+,45+,46+,47-,48-,49+,50+,51+,52+,63+,64+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XWXIXPWFHRYZNW-GPWJREGUSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA000264 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436270 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583159 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
