Showing NP-Card for 21978C3(D-Asn11) (NP0006883)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:47:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006883 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 21978C3(D-Asn11) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 21978C3(D-Asn11) is found in Streptomyces. Based on a literature review very few articles have been published on (3S)-3-{[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-[(C-hydroxycarbonimidoyl)methyl]-18,31-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]-C-hydroxycarbonimidoyl}-3-{[(2R)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-10-methyldodecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino}-3-(C-hydroxycarbonimidoyl)propylidene]amino}propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006883 (21978C3(D-Asn11))
Mrv1652307012119073D
228231 0 0 0 0 999 V2000
6.3616 4.2075 9.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1092 2.7256 9.6477 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2419 2.2275 8.2351 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2510 2.9282 7.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0947 0.7200 8.1407 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2244 0.2781 6.7229 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0407 -1.2552 6.6128 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1831 -1.5461 5.1667 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9804 -2.9414 4.7050 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5916 -3.4685 5.0354 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3947 -4.8626 4.4617 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5249 -4.8084 2.9397 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4988 -3.9133 2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5140 -3.5892 3.1277 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4846 -3.3490 1.0930 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5278 -2.4918 0.5602 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0438 -1.2006 0.0529 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6110 -0.2377 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7828 -0.3409 2.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2664 0.8566 2.7864 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4060 1.6949 1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8590 3.0086 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8908 3.6276 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4809 2.9801 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0006883 (21978C3(D-Asn11))
RDKit 3D
228231 0 0 0 0 0 0 0 0999 V2000
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120228 1 0
M END
3D SDF for NP0006883 (21978C3(D-Asn11))
Mrv1652307012119073D
228231 0 0 0 0 999 V2000
6.3616 4.2075 9.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
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72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
75 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
89 91 2 0 0 0 0
87 92 1 0 0 0 0
92 93 2 0 0 0 0
92 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 2 0 0 0 0
99101 1 0 0 0 0
95102 1 0 0 0 0
102103 2 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 2 0 0 0 0
107109 1 0 0 0 0
109110 2 0 0 0 0
110111 1 0 0 0 0
111112 2 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
114115 1 0 0 0 0
105116 1 0 0 0 0
116117 2 0 0 0 0
116118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
26 18 1 0 0 0 0
119 46 1 0 0 0 0
26 21 1 0 0 0 0
114109 1 0 0 0 0
1121 1 0 0 0 0
1122 1 0 0 0 0
1123 1 0 0 0 0
2124 1 0 0 0 0
2125 1 0 0 0 0
3126 1 6 0 0 0
4127 1 0 0 0 0
4128 1 0 0 0 0
4129 1 0 0 0 0
5130 1 0 0 0 0
5131 1 0 0 0 0
6132 1 0 0 0 0
6133 1 0 0 0 0
7134 1 0 0 0 0
7135 1 0 0 0 0
8136 1 0 0 0 0
8137 1 0 0 0 0
9138 1 0 0 0 0
9139 1 0 0 0 0
10140 1 0 0 0 0
10141 1 0 0 0 0
11142 1 0 0 0 0
11143 1 0 0 0 0
12144 1 0 0 0 0
12145 1 0 0 0 0
15146 1 0 0 0 0
16147 1 1 0 0 0
17148 1 0 0 0 0
17149 1 0 0 0 0
19150 1 0 0 0 0
20151 1 0 0 0 0
22152 1 0 0 0 0
23153 1 0 0 0 0
24154 1 0 0 0 0
25155 1 0 0 0 0
29156 1 0 0 0 0
30157 1 1 0 0 0
31158 1 0 0 0 0
31159 1 0 0 0 0
33160 1 0 0 0 0
33161 1 0 0 0 0
37162 1 0 0 0 0
38163 1 6 0 0 0
39164 1 0 0 0 0
39165 1 0 0 0 0
42166 1 0 0 0 0
45167 1 0 0 0 0
46168 1 6 0 0 0
49169 1 0 0 0 0
50170 1 0 0 0 0
50171 1 0 0 0 0
53172 1 0 0 0 0
54173 1 6 0 0 0
55174 1 0 0 0 0
55175 1 0 0 0 0
56176 1 0 0 0 0
56177 1 0 0 0 0
57178 1 0 0 0 0
57179 1 0 0 0 0
58180 1 0 0 0 0
58181 1 0 0 0 0
61182 1 0 0 0 0
62183 1 1 0 0 0
63184 1 0 0 0 0
63185 1 0 0 0 0
66186 1 0 0 0 0
69187 1 0 0 0 0
70188 1 1 0 0 0
71189 1 0 0 0 0
71190 1 0 0 0 0
71191 1 0 0 0 0
74192 1 0 0 0 0
75193 1 6 0 0 0
76194 1 0 0 0 0
76195 1 0 0 0 0
79196 1 0 0 0 0
82197 1 0 0 0 0
83198 1 0 0 0 0
83199 1 0 0 0 0
86200 1 0 0 0 0
87201 1 1 0 0 0
88202 1 0 0 0 0
88203 1 0 0 0 0
90204 1 0 0 0 0
90205 1 0 0 0 0
94206 1 0 0 0 0
95207 1 1 0 0 0
96208 1 1 0 0 0
97209 1 0 0 0 0
97210 1 0 0 0 0
97211 1 0 0 0 0
98212 1 0 0 0 0
98213 1 0 0 0 0
101214 1 0 0 0 0
104215 1 0 0 0 0
105216 1 6 0 0 0
106217 1 0 0 0 0
106218 1 0 0 0 0
110219 1 0 0 0 0
111220 1 0 0 0 0
112221 1 0 0 0 0
113222 1 0 0 0 0
115223 1 0 0 0 0
115224 1 0 0 0 0
119225 1 6 0 0 0
120226 1 0 0 0 0
120227 1 0 0 0 0
120228 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006883
> <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])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/C76H108N18O26/c1-6-37(2)18-11-9-7-8-10-12-24-57(98)86-47(27-41-34-81-45-22-16-14-19-42(41)45)70(113)89-49(30-56(80)97)71(114)91-52(33-63(107)108)73(116)94-65-40(5)120-76(119)53(28-54(95)43-20-13-15-21-44(43)78)92-75(118)64(38(3)26-60(101)102)93-72(115)48(29-55(79)96)87-59(100)35-82-67(110)50(31-61(103)104)88-66(109)39(4)84-69(112)51(32-62(105)106)90-68(111)46(23-17-25-77)85-58(99)36-83-74(65)117/h13-16,19-22,34,37-40,46-53,64-65,81H,6-12,17-18,23-33,35-36,77-78H2,1-5H3,(H2,79,96)(H2,80,97)(H,82,110)(H,83,117)(H,84,112)(H,85,99)(H,86,98)(H,87,100)(H,88,109)(H,89,113)(H,90,111)(H,91,114)(H,92,118)(H,93,115)(H,94,116)(H,101,102)(H,103,104)(H,105,106)(H,107,108)/t37-,38+,39+,40-,46-,47-,48+,49+,50-,51-,52-,53-,64-,65-/m0/s1
> <INCHI_KEY>
LUPZMLZLNCJXSE-FHWNGLMBSA-N
> <FORMULA>
C76H108N18O26
> <MOLECULAR_WEIGHT>
1689.8
> <EXACT_MASS>
1688.76821567
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
228
> <JCHEM_AVERAGE_POLARIZABILITY>
170.9901844342316
> <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-[(2R)-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-[(10S)-10-methyldodecanamido]propanamido]propanamido]propanoic acid
> <JCHEM_LOGP>
-8.589995595300822
> <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>
413.62990000000036
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <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-[(2R)-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-[(10S)-10-methyldodecanamido]propanamido]propanamido]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006883 (21978C3(D-Asn11))
RDKit 3D
228231 0 0 0 0 0 0 0 0999 V2000
6.3616 4.2075 9.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1092 2.7256 9.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2419 2.2275 8.2351 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2510 2.9282 7.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0947 0.7200 8.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2244 0.2781 6.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0407 -1.2552 6.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1831 -1.5461 5.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9804 -2.9414 4.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5916 -3.4685 5.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3947 -4.8626 4.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5249 -4.8084 2.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4988 -3.9133 2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5140 -3.5892 3.1277 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4846 -3.3490 1.0930 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5278 -2.4918 0.5602 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0438 -1.2006 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6110 -0.2377 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7828 -0.3409 2.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2664 0.8566 2.7864 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4060 1.6949 1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8590 3.0086 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8908 3.6276 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4809 2.9801 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0324 1.6819 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0046 1.0538 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4522 -3.1298 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4859 -4.2996 -0.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4328 -2.3144 -0.7833 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 -2.4565 -1.5297 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4191 -2.8327 -3.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7178 -2.9507 -3.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7763 -3.2972 -5.0937 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7776 -2.7521 -3.1087 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2422 -1.0429 -1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4099 -0.5806 -2.8571 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4171 -0.3301 -0.5412 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7367 1.1147 -0.6077 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3467 1.7626 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5409 3.1948 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9881 3.9020 -0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2331 3.8510 2.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8371 1.6001 -1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2579 1.0679 -1.8207 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2735 2.5444 -2.6664 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6756 3.1137 -3.8250 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7127 2.7753 -4.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3429 3.8202 -4.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4869 1.6501 -4.0706 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4575 0.3462 -4.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5636 -0.5335 -4.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6254 0.1962 -4.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6668 -1.8818 -3.9671 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4706 -3.0704 -4.7771 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4548 -3.1728 -5.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8855 -3.2938 -5.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5386 -2.2263 -4.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9732 -2.5558 -4.5869 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7237 -4.3033 -3.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4792 -4.0401 -2.9052 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3280 -5.6075 -4.0383 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1324 -6.3856 -3.8228 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0605 -7.3904 -4.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9686 -6.7507 -6.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9271 -5.5127 -6.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9275 -7.5921 -7.4161 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1586 -7.1105 -2.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2790 -6.9432 -1.8938 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2191 -7.9104 -1.8928 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1128 -7.6379 -1.3764 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8048 -6.8582 -2.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1023 -7.0327 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1280 -6.8401 0.3672 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0703 -6.6406 0.8639 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3716 -6.0196 0.8121 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0417 -6.0627 2.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3770 -5.4646 2.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9163 -5.1015 1.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0618 -5.2836 3.3973 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4229 -4.6522 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6053 -4.7333 -1.0523 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3212 -3.3902 0.7729 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2255 -2.3604 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9537 -1.6929 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9452 -2.4124 -0.9557 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6121 -0.4916 0.0505 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2600 0.8263 0.5692 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1353 1.0597 1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5647 1.0822 1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5048 1.1751 2.5420 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0132 1.0186 0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4211 1.8524 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5948 1.2661 -1.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4159 3.2156 -0.5048 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2553 4.3111 -0.0992 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1346 4.7062 1.3480 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0023 5.8963 1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7700 4.8774 1.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7567 5.2550 3.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8612 6.4343 3.6917 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6232 4.2643 4.2846 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2353 5.4821 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1245 6.3493 -0.6405 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5104 5.8108 -2.1399 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1844 6.1523 -2.5249 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2752 6.8236 -1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6453 8.1290 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8225 8.2411 -0.5495 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8098 9.3235 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5682 9.3485 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7825 10.4888 -1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2614 11.6490 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5063 11.6292 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2798 10.4882 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5661 10.5484 0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4757 4.9959 -3.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3563 4.1816 -3.7240 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1675 4.9561 -3.2837 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0447 4.5880 -3.9796 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1417 5.3781 -3.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0203 4.5015 10.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3815 4.6982 9.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7017 4.6402 8.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1370 2.4719 10.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9087 2.2478 10.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2620 2.4955 7.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7297 3.0722 6.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0688 3.9466 7.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2791 2.4026 7.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9382 0.2600 8.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1450 0.4564 8.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2117 0.5546 6.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4112 0.7467 6.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0874 -1.4810 7.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9144 -1.6700 7.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2558 -1.2951 4.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6045 -0.7952 4.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7697 -3.5949 5.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0720 -2.9566 3.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6007 -3.6238 6.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7811 -2.7927 4.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1578 -5.5083 4.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3949 -5.2013 4.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5380 -4.6340 2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2535 -5.8510 2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3145 -3.6351 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9038 -2.1984 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2826 -0.6696 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8696 -1.3861 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5915 -1.1791 3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4830 1.0741 3.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1603 3.4952 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2436 4.6546 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5335 3.5131 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6991 1.1396 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5821 -1.2617 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4988 -3.1586 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0991 -3.7601 -3.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 -2.0270 -3.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006883 (21978C3(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 6.362 4.207 9.748 0.00 0.00 C+0 HETATM 2 C UNK 0 6.109 2.726 9.648 0.00 0.00 C+0 HETATM 3 C UNK 0 6.242 2.228 8.235 0.00 0.00 C+0 HETATM 4 C UNK 0 5.251 2.928 7.323 0.00 0.00 C+0 HETATM 5 C UNK 0 6.095 0.720 8.141 0.00 0.00 C+0 HETATM 6 C UNK 0 6.224 0.278 6.723 0.00 0.00 C+0 HETATM 7 C UNK 0 6.041 -1.255 6.613 0.00 0.00 C+0 HETATM 8 C UNK 0 6.183 -1.546 5.167 0.00 0.00 C+0 HETATM 9 C UNK 0 5.980 -2.941 4.705 0.00 0.00 C+0 HETATM 10 C UNK 0 4.592 -3.469 5.035 0.00 0.00 C+0 HETATM 11 C UNK 0 4.395 -4.863 4.462 0.00 0.00 C+0 HETATM 12 C UNK 0 4.525 -4.808 2.940 0.00 0.00 C+0 HETATM 13 C UNK 0 3.499 -3.913 2.388 0.00 0.00 C+0 HETATM 14 O UNK 0 2.514 -3.589 3.128 0.00 0.00 O+0 HETATM 15 N UNK 0 3.485 -3.349 1.093 0.00 0.00 N+0 HETATM 16 C UNK 0 2.528 -2.492 0.560 0.00 0.00 C+0 HETATM 17 C UNK 0 3.044 -1.201 0.053 0.00 0.00 C+0 HETATM 18 C UNK 0 3.611 -0.238 1.020 0.00 0.00 C+0 HETATM 19 C UNK 0 3.783 -0.341 2.363 0.00 0.00 C+0 HETATM 20 N UNK 0 4.266 0.857 2.786 0.00 0.00 N+0 HETATM 21 C UNK 0 4.406 1.695 1.758 0.00 0.00 C+0 HETATM 22 C UNK 0 4.859 3.009 1.701 0.00 0.00 C+0 HETATM 23 C UNK 0 4.891 3.628 0.475 0.00 0.00 C+0 HETATM 24 C UNK 0 4.481 2.980 -0.685 0.00 0.00 C+0 HETATM 25 C UNK 0 4.032 1.682 -0.635 0.00 0.00 C+0 HETATM 26 C UNK 0 4.005 1.054 0.611 0.00 0.00 C+0 HETATM 27 C UNK 0 1.452 -3.130 -0.294 0.00 0.00 C+0 HETATM 28 O UNK 0 1.486 -4.300 -0.523 0.00 0.00 O+0 HETATM 29 N UNK 0 0.433 -2.314 -0.783 0.00 0.00 N+0 HETATM 30 C UNK 0 -0.764 -2.457 -1.530 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.419 -2.833 -3.009 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.718 -2.951 -3.707 0.00 0.00 C+0 HETATM 33 N UNK 0 -1.776 -3.297 -5.094 0.00 0.00 N+0 HETATM 34 O UNK 0 -2.778 -2.752 -3.109 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.242 -1.043 -1.731 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.410 -0.581 -2.857 0.00 0.00 O+0 HETATM 37 N UNK 0 -1.417 -0.330 -0.541 0.00 0.00 N+0 HETATM 38 C UNK 0 -1.737 1.115 -0.608 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.347 1.763 0.656 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.541 3.195 0.826 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.988 3.902 -0.083 0.00 0.00 O+0 HETATM 42 O UNK 0 -1.233 3.851 2.017 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.837 1.600 -1.771 0.00 0.00 C+0 HETATM 44 O UNK 0 0.258 1.068 -1.821 0.00 0.00 O+0 HETATM 45 N UNK 0 -1.274 2.544 -2.666 0.00 0.00 N+0 HETATM 46 C UNK 0 -0.676 3.114 -3.825 0.00 0.00 C+0 HETATM 47 C UNK 0 0.713 2.775 -4.158 0.00 0.00 C+0 HETATM 48 O UNK 0 1.343 3.820 -4.658 0.00 0.00 O+0 HETATM 49 N UNK 0 1.487 1.650 -4.071 0.00 0.00 N+0 HETATM 50 C UNK 0 1.458 0.346 -4.715 0.00 0.00 C+0 HETATM 51 C UNK 0 2.564 -0.534 -4.224 0.00 0.00 C+0 HETATM 52 O UNK 0 3.625 0.196 -4.020 0.00 0.00 O+0 HETATM 53 N UNK 0 2.667 -1.882 -3.967 0.00 0.00 N+0 HETATM 54 C UNK 0 2.471 -3.070 -4.777 0.00 0.00 C+0 HETATM 55 C UNK 0 3.455 -3.173 -5.906 0.00 0.00 C+0 HETATM 56 C UNK 0 4.886 -3.294 -5.572 0.00 0.00 C+0 HETATM 57 C UNK 0 5.539 -2.226 -4.797 0.00 0.00 C+0 HETATM 58 N UNK 0 6.973 -2.556 -4.587 0.00 0.00 N+0 HETATM 59 C UNK 0 2.724 -4.303 -3.934 0.00 0.00 C+0 HETATM 60 O UNK 0 3.479 -4.040 -2.905 0.00 0.00 O+0 HETATM 61 N UNK 0 2.328 -5.607 -4.038 0.00 0.00 N+0 HETATM 62 C UNK 0 1.132 -6.386 -3.823 0.00 0.00 C+0 HETATM 63 C UNK 0 1.061 -7.390 -4.990 0.00 0.00 C+0 HETATM 64 C UNK 0 0.969 -6.751 -6.292 0.00 0.00 C+0 HETATM 65 O UNK 0 0.927 -5.513 -6.420 0.00 0.00 O+0 HETATM 66 O UNK 0 0.928 -7.592 -7.416 0.00 0.00 O+0 HETATM 67 C UNK 0 1.159 -7.111 -2.524 0.00 0.00 C+0 HETATM 68 O UNK 0 2.279 -6.943 -1.894 0.00 0.00 O+0 HETATM 69 N UNK 0 0.219 -7.910 -1.893 0.00 0.00 N+0 HETATM 70 C UNK 0 -1.113 -7.638 -1.376 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.805 -6.858 -2.437 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.102 -7.033 -0.030 0.00 0.00 C+0 HETATM 73 O UNK 0 0.128 -6.840 0.367 0.00 0.00 O+0 HETATM 74 N UNK 0 -2.070 -6.641 0.864 0.00 0.00 N+0 HETATM 75 C UNK 0 -3.372 -6.020 0.812 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.042 -6.063 2.181 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.377 -5.465 2.215 0.00 0.00 C+0 HETATM 78 O UNK 0 -5.916 -5.101 1.113 0.00 0.00 O+0 HETATM 79 O UNK 0 -6.062 -5.284 3.397 0.00 0.00 O+0 HETATM 80 C UNK 0 -3.423 -4.652 0.244 0.00 0.00 C+0 HETATM 81 O UNK 0 -3.605 -4.733 -1.052 0.00 0.00 O+0 HETATM 82 N UNK 0 -3.321 -3.390 0.773 0.00 0.00 N+0 HETATM 83 C UNK 0 -4.226 -2.360 1.236 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.954 -1.693 0.131 0.00 0.00 C+0 HETATM 85 O UNK 0 -4.945 -2.412 -0.956 0.00 0.00 O+0 HETATM 86 N UNK 0 -5.612 -0.492 0.051 0.00 0.00 N+0 HETATM 87 C UNK 0 -5.260 0.826 0.569 0.00 0.00 C+0 HETATM 88 C UNK 0 -6.135 1.060 1.776 0.00 0.00 C+0 HETATM 89 C UNK 0 -7.565 1.082 1.494 0.00 0.00 C+0 HETATM 90 N UNK 0 -8.505 1.175 2.542 0.00 0.00 N+0 HETATM 91 O UNK 0 -8.013 1.019 0.325 0.00 0.00 O+0 HETATM 92 C UNK 0 -5.421 1.852 -0.488 0.00 0.00 C+0 HETATM 93 O UNK 0 -5.595 1.266 -1.655 0.00 0.00 O+0 HETATM 94 N UNK 0 -5.416 3.216 -0.505 0.00 0.00 N+0 HETATM 95 C UNK 0 -6.255 4.311 -0.099 0.00 0.00 C+0 HETATM 96 C UNK 0 -6.135 4.706 1.348 0.00 0.00 C+0 HETATM 97 C UNK 0 -7.002 5.896 1.732 0.00 0.00 C+0 HETATM 98 C UNK 0 -4.770 4.877 1.883 0.00 0.00 C+0 HETATM 99 C UNK 0 -4.757 5.255 3.326 0.00 0.00 C+0 HETATM 100 O UNK 0 -4.861 6.434 3.692 0.00 0.00 O+0 HETATM 101 O UNK 0 -4.623 4.264 4.285 0.00 0.00 O+0 HETATM 102 C UNK 0 -6.235 5.482 -1.022 0.00 0.00 C+0 HETATM 103 O UNK 0 -7.125 6.349 -0.641 0.00 0.00 O+0 HETATM 104 N UNK 0 -5.510 5.811 -2.140 0.00 0.00 N+0 HETATM 105 C UNK 0 -4.184 6.152 -2.525 0.00 0.00 C+0 HETATM 106 C UNK 0 -3.275 6.824 -1.581 0.00 0.00 C+0 HETATM 107 C UNK 0 -3.645 8.129 -1.037 0.00 0.00 C+0 HETATM 108 O UNK 0 -4.822 8.241 -0.550 0.00 0.00 O+0 HETATM 109 C UNK 0 -2.810 9.323 -0.982 0.00 0.00 C+0 HETATM 110 C UNK 0 -1.568 9.348 -1.550 0.00 0.00 C+0 HETATM 111 C UNK 0 -0.783 10.489 -1.540 0.00 0.00 C+0 HETATM 112 C UNK 0 -1.261 11.649 -0.936 0.00 0.00 C+0 HETATM 113 C UNK 0 -2.506 11.629 -0.363 0.00 0.00 C+0 HETATM 114 C UNK 0 -3.280 10.488 -0.380 0.00 0.00 C+0 HETATM 115 N UNK 0 -4.566 10.548 0.255 0.00 0.00 N+0 HETATM 116 C UNK 0 -3.476 4.996 -3.241 0.00 0.00 C+0 HETATM 117 O UNK 0 -4.356 4.182 -3.724 0.00 0.00 O+0 HETATM 118 O UNK 0 -2.167 4.956 -3.284 0.00 0.00 O+0 HETATM 119 C UNK 0 -1.045 4.588 -3.980 0.00 0.00 C+0 HETATM 120 C UNK 0 0.142 5.378 -3.379 0.00 0.00 C+0 HETATM 121 H UNK 0 7.020 4.502 10.588 0.00 0.00 H+0 HETATM 122 H UNK 0 5.381 4.698 9.956 0.00 0.00 H+0 HETATM 123 H UNK 0 6.702 4.640 8.778 0.00 0.00 H+0 HETATM 124 H UNK 0 5.137 2.472 10.094 0.00 0.00 H+0 HETATM 125 H UNK 0 6.909 2.248 10.286 0.00 0.00 H+0 HETATM 126 H UNK 0 7.262 2.495 7.876 0.00 0.00 H+0 HETATM 127 H UNK 0 5.730 3.072 6.326 0.00 0.00 H+0 HETATM 128 H UNK 0 5.069 3.947 7.726 0.00 0.00 H+0 HETATM 129 H UNK 0 4.279 2.403 7.261 0.00 0.00 H+0 HETATM 130 H UNK 0 6.938 0.260 8.717 0.00 0.00 H+0 HETATM 131 H UNK 0 5.145 0.456 8.596 0.00 0.00 H+0 HETATM 132 H UNK 0 7.212 0.555 6.320 0.00 0.00 H+0 HETATM 133 H UNK 0 5.411 0.747 6.117 0.00 0.00 H+0 HETATM 134 H UNK 0 5.087 -1.481 7.067 0.00 0.00 H+0 HETATM 135 H UNK 0 6.914 -1.670 7.190 0.00 0.00 H+0 HETATM 136 H UNK 0 7.256 -1.295 4.897 0.00 0.00 H+0 HETATM 137 H UNK 0 5.604 -0.795 4.593 0.00 0.00 H+0 HETATM 138 H UNK 0 6.770 -3.595 5.114 0.00 0.00 H+0 HETATM 139 H UNK 0 6.072 -2.957 3.612 0.00 0.00 H+0 HETATM 140 H UNK 0 4.601 -3.624 6.155 0.00 0.00 H+0 HETATM 141 H UNK 0 3.781 -2.793 4.825 0.00 0.00 H+0 HETATM 142 H UNK 0 5.158 -5.508 4.909 0.00 0.00 H+0 HETATM 143 H UNK 0 3.395 -5.201 4.715 0.00 0.00 H+0 HETATM 144 H UNK 0 5.538 -4.634 2.594 0.00 0.00 H+0 HETATM 145 H UNK 0 4.253 -5.851 2.605 0.00 0.00 H+0 HETATM 146 H UNK 0 4.314 -3.635 0.491 0.00 0.00 H+0 HETATM 147 H UNK 0 1.904 -2.198 1.550 0.00 0.00 H+0 HETATM 148 H UNK 0 2.283 -0.670 -0.555 0.00 0.00 H+0 HETATM 149 H UNK 0 3.870 -1.386 -0.727 0.00 0.00 H+0 HETATM 150 H UNK 0 3.591 -1.179 3.031 0.00 0.00 H+0 HETATM 151 H UNK 0 4.483 1.074 3.802 0.00 0.00 H+0 HETATM 152 H UNK 0 5.160 3.495 2.612 0.00 0.00 H+0 HETATM 153 H UNK 0 5.244 4.655 0.441 0.00 0.00 H+0 HETATM 154 H UNK 0 4.534 3.513 -1.614 0.00 0.00 H+0 HETATM 155 H UNK 0 3.699 1.140 -1.488 0.00 0.00 H+0 HETATM 156 H UNK 0 0.582 -1.262 -0.471 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.499 -3.159 -1.300 0.00 0.00 H+0 HETATM 158 H UNK 0 0.099 -3.760 -3.052 0.00 0.00 H+0 HETATM 159 H UNK 0 0.108 -2.027 -3.484 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.440 -2.802 -5.718 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.160 -4.028 -5.445 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.341 -0.739 0.371 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.691 1.236 -0.967 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.854 1.286 1.550 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.226 1.612 0.765 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.276 3.265 2.871 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.266 2.929 -2.508 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.234 2.572 -4.688 0.00 0.00 H+0 HETATM 169 H UNK 0 2.326 1.732 -3.382 0.00 0.00 H+0 HETATM 170 H UNK 0 1.663 0.414 -5.834 0.00 0.00 H+0 HETATM 171 H UNK 0 0.463 -0.037 -4.620 0.00 0.00 H+0 HETATM 172 H UNK 0 2.942 -2.126 -2.943 0.00 0.00 H+0 HETATM 173 H UNK 0 1.460 -3.088 -5.220 0.00 0.00 H+0 HETATM 174 H UNK 0 3.104 -3.961 -6.597 0.00 0.00 H+0 HETATM 175 H UNK 0 3.330 -2.212 -6.498 0.00 0.00 H+0 HETATM 176 H UNK 0 5.147 -4.271 -5.082 0.00 0.00 H+0 HETATM 177 H UNK 0 5.451 -3.360 -6.558 0.00 0.00 H+0 HETATM 178 H UNK 0 5.155 -2.063 -3.773 0.00 0.00 H+0 HETATM 179 H UNK 0 5.553 -1.240 -5.302 0.00 0.00 H+0 HETATM 180 H UNK 0 7.027 -3.192 -3.734 0.00 0.00 H+0 HETATM 181 H UNK 0 7.495 -1.657 -4.391 0.00 0.00 H+0 HETATM 182 H UNK 0 3.153 -6.287 -4.324 0.00 0.00 H+0 HETATM 183 H UNK 0 0.275 -5.754 -3.965 0.00 0.00 H+0 HETATM 184 H UNK 0 0.264 -8.101 -4.749 0.00 0.00 H+0 HETATM 185 H UNK 0 2.010 -8.015 -4.933 0.00 0.00 H+0 HETATM 186 H UNK 0 1.051 -7.184 -8.345 0.00 0.00 H+0 HETATM 187 H UNK 0 0.499 -8.931 -1.734 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.649 -8.633 -1.366 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.903 -6.953 -2.437 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.445 -5.835 -2.359 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.491 -7.282 -3.411 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.791 -6.846 1.904 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.044 -6.623 0.169 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.362 -5.765 2.993 0.00 0.00 H+0 HETATM 195 H UNK 0 -4.183 -7.175 2.366 0.00 0.00 H+0 HETATM 196 H UNK 0 -5.712 -4.495 3.979 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.292 -3.045 0.869 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.674 -1.510 1.747 0.00 0.00 H+0 HETATM 199 H UNK 0 -4.963 -2.675 1.973 0.00 0.00 H+0 HETATM 200 H UNK 0 -6.537 -0.493 -0.486 0.00 0.00 H+0 HETATM 201 H UNK 0 -4.229 0.709 0.935 0.00 0.00 H+0 HETATM 202 H UNK 0 -5.736 1.833 2.426 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.969 0.104 2.396 0.00 0.00 H+0 HETATM 204 H UNK 0 -9.132 2.012 2.566 0.00 0.00 H+0 HETATM 205 H UNK 0 -8.596 0.456 3.284 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.521 3.652 -0.973 0.00 0.00 H+0 HETATM 207 H UNK 0 -7.374 3.955 -0.113 0.00 0.00 H+0 HETATM 208 H UNK 0 -6.602 3.880 1.999 0.00 0.00 H+0 HETATM 209 H UNK 0 -8.049 5.821 1.420 0.00 0.00 H+0 HETATM 210 H UNK 0 -7.018 5.877 2.868 0.00 0.00 H+0 HETATM 211 H UNK 0 -6.521 6.874 1.510 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.265 5.668 1.300 0.00 0.00 H+0 HETATM 213 H UNK 0 -4.133 3.978 1.801 0.00 0.00 H+0 HETATM 214 H UNK 0 -3.971 4.414 5.045 0.00 0.00 H+0 HETATM 215 H UNK 0 -6.154 5.819 -3.059 0.00 0.00 H+0 HETATM 216 H UNK 0 -4.236 6.895 -3.414 0.00 0.00 H+0 HETATM 217 H UNK 0 -2.270 6.911 -2.023 0.00 0.00 H+0 HETATM 218 H UNK 0 -3.169 6.148 -0.695 0.00 0.00 H+0 HETATM 219 H UNK 0 -1.119 8.459 -2.040 0.00 0.00 H+0 HETATM 220 H UNK 0 0.187 10.510 -1.987 0.00 0.00 H+0 HETATM 221 H UNK 0 -0.665 12.569 -0.913 0.00 0.00 H+0 HETATM 222 H UNK 0 -2.912 12.534 0.125 0.00 0.00 H+0 HETATM 223 H UNK 0 -4.729 9.904 1.053 0.00 0.00 H+0 HETATM 224 H UNK 0 -5.315 11.193 -0.045 0.00 0.00 H+0 HETATM 225 H UNK 0 -1.046 4.852 -5.066 0.00 0.00 H+0 HETATM 226 H UNK 0 0.723 5.922 -4.116 0.00 0.00 H+0 HETATM 227 H UNK 0 -0.224 6.167 -2.659 0.00 0.00 H+0 HETATM 228 H UNK 0 0.772 4.732 -2.731 0.00 0.00 H+0 CONECT 1 2 121 122 123 CONECT 2 1 3 124 125 CONECT 3 2 4 5 126 CONECT 4 3 127 128 129 CONECT 5 3 6 130 131 CONECT 6 5 7 132 133 CONECT 7 6 8 134 135 CONECT 8 7 9 136 137 CONECT 9 8 10 138 139 CONECT 10 9 11 140 141 CONECT 11 10 12 142 143 CONECT 12 11 13 144 145 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 146 CONECT 16 15 17 27 147 CONECT 17 16 18 148 149 CONECT 18 17 19 26 CONECT 19 18 20 150 CONECT 20 19 21 151 CONECT 21 20 22 26 CONECT 22 21 23 152 CONECT 23 22 24 153 CONECT 24 23 25 154 CONECT 25 24 26 155 CONECT 26 25 18 21 CONECT 27 16 28 29 CONECT 28 27 CONECT 29 27 30 156 CONECT 30 29 31 35 157 CONECT 31 30 32 158 159 CONECT 32 31 33 34 CONECT 33 32 160 161 CONECT 34 32 CONECT 35 30 36 37 CONECT 36 35 CONECT 37 35 38 162 CONECT 38 37 39 43 163 CONECT 39 38 40 164 165 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 166 CONECT 43 38 44 45 CONECT 44 43 CONECT 45 43 46 167 CONECT 46 45 47 119 168 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 169 CONECT 50 49 51 170 171 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 172 CONECT 54 53 55 59 173 CONECT 55 54 56 174 175 CONECT 56 55 57 176 177 CONECT 57 56 58 178 179 CONECT 58 57 180 181 CONECT 59 54 60 61 CONECT 60 59 CONECT 61 59 62 182 CONECT 62 61 63 67 183 CONECT 63 62 64 184 185 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 186 CONECT 67 62 68 69 CONECT 68 67 CONECT 69 67 70 187 CONECT 70 69 71 72 188 CONECT 71 70 189 190 191 CONECT 72 70 73 74 CONECT 73 72 CONECT 74 72 75 192 CONECT 75 74 76 80 193 CONECT 76 75 77 194 195 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 196 CONECT 80 75 81 82 CONECT 81 80 CONECT 82 80 83 197 CONECT 83 82 84 198 199 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 200 CONECT 87 86 88 92 201 CONECT 88 87 89 202 203 CONECT 89 88 90 91 CONECT 90 89 204 205 CONECT 91 89 CONECT 92 87 93 94 CONECT 93 92 CONECT 94 92 95 206 CONECT 95 94 96 102 207 CONECT 96 95 97 98 208 CONECT 97 96 209 210 211 CONECT 98 96 99 212 213 CONECT 99 98 100 101 CONECT 100 99 CONECT 101 99 214 CONECT 102 95 103 104 CONECT 103 102 CONECT 104 102 105 215 CONECT 105 104 106 116 216 CONECT 106 105 107 217 218 CONECT 107 106 108 109 CONECT 108 107 CONECT 109 107 110 114 CONECT 110 109 111 219 CONECT 111 110 112 220 CONECT 112 111 113 221 CONECT 113 112 114 222 CONECT 114 113 115 109 CONECT 115 114 223 224 CONECT 116 105 117 118 CONECT 117 116 CONECT 118 116 119 CONECT 119 118 120 46 225 CONECT 120 119 226 227 228 CONECT 121 1 CONECT 122 1 CONECT 123 1 CONECT 124 2 CONECT 125 2 CONECT 126 3 CONECT 127 4 CONECT 128 4 CONECT 129 4 CONECT 130 5 CONECT 131 5 CONECT 132 6 CONECT 133 6 CONECT 134 7 CONECT 135 7 CONECT 136 8 CONECT 137 8 CONECT 138 9 CONECT 139 9 CONECT 140 10 CONECT 141 10 CONECT 142 11 CONECT 143 11 CONECT 144 12 CONECT 145 12 CONECT 146 15 CONECT 147 16 CONECT 148 17 CONECT 149 17 CONECT 150 19 CONECT 151 20 CONECT 152 22 CONECT 153 23 CONECT 154 24 CONECT 155 25 CONECT 156 29 CONECT 157 30 CONECT 158 31 CONECT 159 31 CONECT 160 33 CONECT 161 33 CONECT 162 37 CONECT 163 38 CONECT 164 39 CONECT 165 39 CONECT 166 42 CONECT 167 45 CONECT 168 46 CONECT 169 49 CONECT 170 50 CONECT 171 50 CONECT 172 53 CONECT 173 54 CONECT 174 55 CONECT 175 55 CONECT 176 56 CONECT 177 56 CONECT 178 57 CONECT 179 57 CONECT 180 58 CONECT 181 58 CONECT 182 61 CONECT 183 62 CONECT 184 63 CONECT 185 63 CONECT 186 66 CONECT 187 69 CONECT 188 70 CONECT 189 71 CONECT 190 71 CONECT 191 71 CONECT 192 74 CONECT 193 75 CONECT 194 76 CONECT 195 76 CONECT 196 79 CONECT 197 82 CONECT 198 83 CONECT 199 83 CONECT 200 86 CONECT 201 87 CONECT 202 88 CONECT 203 88 CONECT 204 90 CONECT 205 90 CONECT 206 94 CONECT 207 95 CONECT 208 96 CONECT 209 97 CONECT 210 97 CONECT 211 97 CONECT 212 98 CONECT 213 98 CONECT 214 101 CONECT 215 104 CONECT 216 105 CONECT 217 106 CONECT 218 106 CONECT 219 110 CONECT 220 111 CONECT 221 112 CONECT 222 113 CONECT 223 115 CONECT 224 115 CONECT 225 119 CONECT 226 120 CONECT 227 120 CONECT 228 120 MASTER 0 0 0 0 0 0 0 0 228 0 462 0 END SMILES for NP0006883 (21978C3(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])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 NP0006883 (21978C3(D-Asn11))InChI=1S/C76H108N18O26/c1-6-37(2)18-11-9-7-8-10-12-24-57(98)86-47(27-41-34-81-45-22-16-14-19-42(41)45)70(113)89-49(30-56(80)97)71(114)91-52(33-63(107)108)73(116)94-65-40(5)120-76(119)53(28-54(95)43-20-13-15-21-44(43)78)92-75(118)64(38(3)26-60(101)102)93-72(115)48(29-55(79)96)87-59(100)35-82-67(110)50(31-61(103)104)88-66(109)39(4)84-69(112)51(32-62(105)106)90-68(111)46(23-17-25-77)85-58(99)36-83-74(65)117/h13-16,19-22,34,37-40,46-53,64-65,81H,6-12,17-18,23-33,35-36,77-78H2,1-5H3,(H2,79,96)(H2,80,97)(H,82,110)(H,83,117)(H,84,112)(H,85,99)(H,86,98)(H,87,100)(H,88,109)(H,89,113)(H,90,111)(H,91,114)(H,92,118)(H,93,115)(H,94,116)(H,101,102)(H,103,104)(H,105,106)(H,107,108)/t37-,38+,39+,40-,46-,47-,48+,49+,50-,51-,52-,53-,64-,65-/m0/s1 3D Structure for NP0006883 (21978C3(D-Asn11)) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C76H108N18O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1689.8000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1688.76822 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-[(2R)-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-[(10S)-10-methyldodecanamido]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-[(2R)-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-[(10S)-10-methyldodecanamido]propanamido]propanamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(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/C76H108N18O26/c1-6-37(2)18-11-9-7-8-10-12-24-57(98)86-47(27-41-34-81-45-22-16-14-19-42(41)45)70(113)89-49(30-56(80)97)71(114)91-52(33-63(107)108)73(116)94-65-40(5)120-76(119)53(28-54(95)43-20-13-15-21-44(43)78)92-75(118)64(38(3)26-60(101)102)93-72(115)48(29-55(79)96)87-59(100)35-82-67(110)50(31-61(103)104)88-66(109)39(4)84-69(112)51(32-62(105)106)90-68(111)46(23-17-25-77)85-58(99)36-83-74(65)117/h13-16,19-22,34,37-40,46-53,64-65,81H,6-12,17-18,23-33,35-36,77-78H2,1-5H3,(H2,79,96)(H2,80,97)(H,82,110)(H,83,117)(H,84,112)(H,85,99)(H,86,98)(H,87,100)(H,88,109)(H,89,113)(H,90,111)(H,91,114)(H,92,118)(H,93,115)(H,94,116)(H,101,102)(H,103,104)(H,105,106)(H,107,108)/t37?,38?,39-,40+,46+,47+,48-,49-,50+,51+,52+,53+,64+,65+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LUPZMLZLNCJXSE-FHWNGLMBSA-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 | NPA011480 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78437628 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586281 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
