Showing NP-Card for 21978C1(D-Asn11) (NP0006881)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:47:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0006881 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 21978C1(D-Asn11) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 21978C1(D-Asn11) is found in Streptomyces. Based on a literature review very few articles have been published on 21978C1(D-Asn11). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0006881 (21978C1(D-Asn11))
Mrv1652307012119073D
222225 0 0 0 0 999 V2000
1.0366 0.9397 9.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2229 -0.3853 9.0786 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.6435 1.4588 5.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6036 1.2042 4.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8044 2.7936 5.7344 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7483 3.7937 5.4895 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5026 4.5344 6.7683 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4651 5.5629 6.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5962 6.9476 6.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
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118222 1 0 0 0 0
M END
3D MOL for NP0006881 (21978C1(D-Asn11))
RDKit 3D
222225 0 0 0 0 0 0 0 0999 V2000
1.0366 0.9397 9.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
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118221 1 0
118222 1 0
M END
3D SDF for NP0006881 (21978C1(D-Asn11))
Mrv1652307012119073D
222225 0 0 0 0 999 V2000
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48164 1 0 0 0 0
48165 1 0 0 0 0
51166 1 0 0 0 0
52167 1 6 0 0 0
53168 1 0 0 0 0
53169 1 0 0 0 0
54170 1 0 0 0 0
54171 1 0 0 0 0
55172 1 0 0 0 0
55173 1 0 0 0 0
56174 1 0 0 0 0
56175 1 0 0 0 0
59176 1 0 0 0 0
60177 1 1 0 0 0
61178 1 0 0 0 0
61179 1 0 0 0 0
64180 1 0 0 0 0
67181 1 0 0 0 0
68182 1 1 0 0 0
69183 1 0 0 0 0
69184 1 0 0 0 0
69185 1 0 0 0 0
72186 1 0 0 0 0
73187 1 1 0 0 0
74188 1 0 0 0 0
74189 1 0 0 0 0
77190 1 0 0 0 0
80191 1 0 0 0 0
81192 1 0 0 0 0
81193 1 0 0 0 0
84194 1 0 0 0 0
85195 1 1 0 0 0
86196 1 0 0 0 0
86197 1 0 0 0 0
88198 1 0 0 0 0
88199 1 0 0 0 0
92200 1 0 0 0 0
93201 1 1 0 0 0
94202 1 1 0 0 0
95203 1 0 0 0 0
95204 1 0 0 0 0
95205 1 0 0 0 0
96206 1 0 0 0 0
96207 1 0 0 0 0
99208 1 0 0 0 0
102209 1 0 0 0 0
103210 1 6 0 0 0
104211 1 0 0 0 0
104212 1 0 0 0 0
108213 1 0 0 0 0
109214 1 0 0 0 0
110215 1 0 0 0 0
111216 1 0 0 0 0
113217 1 0 0 0 0
113218 1 0 0 0 0
117219 1 6 0 0 0
118220 1 0 0 0 0
118221 1 0 0 0 0
118222 1 0 0 0 0
M END
> <DATABASE_ID>
NP0006881
> <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])(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/C74H104N18O26/c1-6-35(2)16-9-7-8-10-22-55(96)84-45(25-39-32-79-43-20-14-12-17-40(39)43)68(111)87-47(28-54(78)95)69(112)89-50(31-61(105)106)71(114)92-63-38(5)118-74(117)51(26-52(93)41-18-11-13-19-42(41)76)90-73(116)62(36(3)24-58(99)100)91-70(113)46(27-53(77)94)85-57(98)33-80-65(108)48(29-59(101)102)86-64(107)37(4)82-67(110)49(30-60(103)104)88-66(109)44(21-15-23-75)83-56(97)34-81-72(63)115/h11-14,17-20,32,35-38,44-51,62-63,79H,6-10,15-16,21-31,33-34,75-76H2,1-5H3,(H2,77,94)(H2,78,95)(H,80,108)(H,81,115)(H,82,110)(H,83,97)(H,84,96)(H,85,98)(H,86,107)(H,87,111)(H,88,109)(H,89,112)(H,90,116)(H,91,113)(H,92,114)(H,99,100)(H,101,102)(H,103,104)(H,105,106)/t35-,36+,37+,38-,44-,45-,46+,47+,48-,49-,50-,51-,62-,63-/m0/s1
> <INCHI_KEY>
YWQYYJJPLVGCSY-WPOLFSPWSA-N
> <FORMULA>
C74H104N18O26
> <MOLECULAR_WEIGHT>
1661.746
> <EXACT_MASS>
1660.736915541
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
222
> <JCHEM_AVERAGE_POLARIZABILITY>
164.36928566244848
> <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-[(8S)-8-methyldecanamido]propanamido]propanamido]propanoic acid
> <ALOGPS_LOGP>
-0.25
> <JCHEM_LOGP>
-9.479132925300823
> <ALOGPS_LOGS>
-5.14
> <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>
404.4279000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.21e-02 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-[(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-[(8S)-8-methyldecanamido]propanamido]propanamido]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0006881 (21978C1(D-Asn11))
RDKit 3D
222225 0 0 0 0 0 0 0 0999 V2000
1.0366 0.9397 9.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2229 -0.3853 9.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6790 -0.3328 7.6491 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8039 0.0140 7.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7802 -1.6823 6.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1809 -2.2095 6.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0041 -1.2038 6.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3880 -1.7213 5.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3323 -0.9459 5.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6758 0.4444 5.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6435 1.4588 5.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6036 1.2042 4.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8044 2.7936 5.7344 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7483 3.7937 5.4895 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5026 4.5344 6.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4651 5.5629 6.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5962 6.9476 6.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3719 7.4632 6.5446 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4493 6.4606 6.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9286 6.5191 6.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6442 5.3359 6.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9912 4.1180 6.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3825 4.0739 6.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1076 5.2616 6.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1806 4.7163 4.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3902 4.5906 4.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3947 5.7096 3.8354 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9859 6.5524 2.7795 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8570 7.9985 3.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4275 8.8992 2.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3113 10.3073 2.3852 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0032 8.5788 1.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3091 6.2177 1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0707 6.1786 1.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0822 5.9348 0.3246 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5154 5.6205 -0.9376 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3425 5.8798 -2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6262 5.1973 -2.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5055 5.3174 -1.3153 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9591 4.3751 -3.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8628 4.2699 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2359 3.9924 0.1218 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9064 3.3368 -1.9689 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1681 2.0754 -1.8222 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6085 1.3405 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8076 1.4582 -0.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6664 0.5795 0.1801 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2610 0.4315 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6352 1.2995 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1407 2.4455 0.9484 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9594 1.0326 1.0488 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9630 0.2581 0.3727 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2444 0.3762 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0871 -0.1614 2.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4313 -0.0105 3.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3337 -0.5088 4.6363 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0882 0.6167 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3911 1.6523 -1.3963 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2432 -0.2396 -2.1548 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0664 1.0261 -2.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6620 1.9739 -3.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3664 3.0219 -3.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5552 1.7162 -3.8440 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6710 -0.8815 -3.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1139 -0.2405 -4.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6210 -2.2906 -3.5914 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9296 -3.2742 -2.5833 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7173 -3.7251 -1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6692 -4.4348 -3.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8328 -4.1261 -3.6252 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1996 -5.7464 -3.2936 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9641 -6.2003 -3.8591 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8981 -7.7169 -3.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9999 -8.2649 -2.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9510 -9.5179 -2.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1503 -7.4607 -1.4177 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8113 -5.7808 -5.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7555 -5.1133 -5.7841 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6779 -6.1184 -6.0500 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3417 -6.2616 -5.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3450 -5.3854 -6.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9646 -5.6608 -7.3249 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7668 -4.2386 -5.5431 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4529 -3.4212 -4.6097 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5191 -2.6805 -5.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8982 -1.8918 -6.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6952 -1.0818 -7.3561 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6710 -1.9371 -6.7033 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6769 -2.4930 -3.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7596 -1.2609 -4.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1138 -2.6418 -2.6682 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0494 -3.5857 -2.1795 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4768 -4.8140 -1.4869 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4258 -5.6670 -2.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 -4.5978 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0568 -3.6832 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7875 -3.0908 -0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3423 -3.4048 1.5318 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1541 -3.9593 -3.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9853 -5.0185 -3.7557 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3878 -3.3268 -3.2117 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6437 -1.9520 -3.5900 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0193 -1.5467 -4.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2904 -2.2236 -6.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 -2.0332 -7.0592 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3736 -3.0817 -6.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4789 -3.3986 -5.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4672 -4.2231 -6.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4082 -4.7621 -7.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3119 -4.4603 -8.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3261 -3.6422 -7.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2041 -3.3667 -8.6642 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1134 -1.0580 -2.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6399 -1.4034 -1.3457 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2320 -0.1070 -2.7278 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2915 1.2423 -3.0500 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2106 1.6909 -4.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1971 0.8410 10.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9878 1.2424 10.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 1.6842 9.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7063 -1.1825 9.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3151 -0.6593 9.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1736 0.4497 7.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0612 0.5452 6.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0051 0.6450 8.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 -0.9426 7.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1531 -2.4107 7.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3520 -1.5703 5.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6897 -2.2700 7.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1918 -3.1315 6.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0138 -0.2478 6.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4933 -1.0879 5.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7795 -1.7582 7.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3614 -2.8053 5.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9057 -0.9524 4.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2849 -1.5918 5.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0598 0.5462 6.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5850 0.6956 4.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6455 3.0204 6.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8501 3.2256 5.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1476 3.8020 7.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4696 5.0048 7.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5623 7.4418 6.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1300 8.4550 6.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4475 7.4496 6.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7351 5.4096 6.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5396 3.2002 6.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9368 3.1584 6.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3999 5.9049 4.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0372 6.2793 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4617 8.1467 4.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7923 8.3117 3.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4960 10.7209 3.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0343 10.9485 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1370 5.9526 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 6.2926 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7734 5.6675 -3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4838 7.0051 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5306 3.5332 -3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4267 3.4963 -2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1133 2.4424 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0101 0.0841 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0780 0.5230 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 -0.6311 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2044 1.4881 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6424 -0.8090 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5156 1.4686 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8751 -1.2702 2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1898 -0.6268 2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8150 0.1561 5.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2357 -0.8112 5.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2834 -0.3318 -2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8534 -6.5000 -2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0006881 (21978C1(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 1.037 0.940 9.750 0.00 0.00 C+0 HETATM 2 C UNK 0 1.223 -0.385 9.079 0.00 0.00 C+0 HETATM 3 C UNK 0 0.679 -0.333 7.649 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.804 0.014 7.734 0.00 0.00 C+0 HETATM 5 C UNK 0 0.780 -1.682 6.995 0.00 0.00 C+0 HETATM 6 C UNK 0 2.181 -2.209 6.898 0.00 0.00 C+0 HETATM 7 C UNK 0 3.004 -1.204 6.044 0.00 0.00 C+0 HETATM 8 C UNK 0 4.388 -1.721 5.946 0.00 0.00 C+0 HETATM 9 C UNK 0 5.332 -0.946 5.145 0.00 0.00 C+0 HETATM 10 C UNK 0 5.676 0.444 5.432 0.00 0.00 C+0 HETATM 11 C UNK 0 4.644 1.459 5.215 0.00 0.00 C+0 HETATM 12 O UNK 0 3.604 1.204 4.578 0.00 0.00 O+0 HETATM 13 N UNK 0 4.804 2.794 5.734 0.00 0.00 N+0 HETATM 14 C UNK 0 3.748 3.794 5.489 0.00 0.00 C+0 HETATM 15 C UNK 0 3.503 4.534 6.768 0.00 0.00 C+0 HETATM 16 C UNK 0 2.465 5.563 6.655 0.00 0.00 C+0 HETATM 17 C UNK 0 2.596 6.948 6.630 0.00 0.00 C+0 HETATM 18 N UNK 0 1.372 7.463 6.545 0.00 0.00 N+0 HETATM 19 C UNK 0 0.449 6.461 6.514 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.929 6.519 6.434 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.644 5.336 6.420 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.991 4.118 6.486 0.00 0.00 C+0 HETATM 23 C UNK 0 0.383 4.074 6.566 0.00 0.00 C+0 HETATM 24 C UNK 0 1.108 5.262 6.581 0.00 0.00 C+0 HETATM 25 C UNK 0 4.181 4.716 4.439 0.00 0.00 C+0 HETATM 26 O UNK 0 5.390 4.591 4.039 0.00 0.00 O+0 HETATM 27 N UNK 0 3.395 5.710 3.835 0.00 0.00 N+0 HETATM 28 C UNK 0 3.986 6.552 2.780 0.00 0.00 C+0 HETATM 29 C UNK 0 3.857 7.999 3.141 0.00 0.00 C+0 HETATM 30 C UNK 0 4.428 8.899 2.133 0.00 0.00 C+0 HETATM 31 N UNK 0 4.311 10.307 2.385 0.00 0.00 N+0 HETATM 32 O UNK 0 5.003 8.579 1.078 0.00 0.00 O+0 HETATM 33 C UNK 0 3.309 6.218 1.483 0.00 0.00 C+0 HETATM 34 O UNK 0 2.071 6.179 1.424 0.00 0.00 O+0 HETATM 35 N UNK 0 4.082 5.935 0.325 0.00 0.00 N+0 HETATM 36 C UNK 0 3.515 5.620 -0.938 0.00 0.00 C+0 HETATM 37 C UNK 0 4.343 5.880 -2.134 0.00 0.00 C+0 HETATM 38 C UNK 0 5.626 5.197 -2.215 0.00 0.00 C+0 HETATM 39 O UNK 0 6.505 5.317 -1.315 0.00 0.00 O+0 HETATM 40 O UNK 0 5.959 4.375 -3.280 0.00 0.00 O+0 HETATM 41 C UNK 0 2.863 4.270 -0.923 0.00 0.00 C+0 HETATM 42 O UNK 0 2.236 3.992 0.122 0.00 0.00 O+0 HETATM 43 N UNK 0 2.906 3.337 -1.969 0.00 0.00 N+0 HETATM 44 C UNK 0 2.168 2.075 -1.822 0.00 0.00 C+0 HETATM 45 C UNK 0 2.608 1.341 -0.568 0.00 0.00 C+0 HETATM 46 O UNK 0 3.808 1.458 -0.263 0.00 0.00 O+0 HETATM 47 N UNK 0 1.666 0.580 0.180 0.00 0.00 N+0 HETATM 48 C UNK 0 0.261 0.432 -0.138 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.635 1.300 0.627 0.00 0.00 C+0 HETATM 50 O UNK 0 -0.141 2.446 0.948 0.00 0.00 O+0 HETATM 51 N UNK 0 -1.959 1.033 1.049 0.00 0.00 N+0 HETATM 52 C UNK 0 -2.963 0.258 0.373 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.244 0.376 1.151 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.087 -0.161 2.556 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.431 -0.011 3.281 0.00 0.00 C+0 HETATM 56 N UNK 0 -5.334 -0.509 4.636 0.00 0.00 N+0 HETATM 57 C UNK 0 -3.088 0.617 -1.059 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.391 1.652 -1.396 0.00 0.00 O+0 HETATM 59 N UNK 0 -3.826 0.013 -2.061 0.00 0.00 N+0 HETATM 60 C UNK 0 -5.243 -0.240 -2.155 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.066 1.026 -2.005 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.662 1.974 -3.064 0.00 0.00 C+0 HETATM 63 O UNK 0 -6.366 3.022 -3.221 0.00 0.00 O+0 HETATM 64 O UNK 0 -4.555 1.716 -3.844 0.00 0.00 O+0 HETATM 65 C UNK 0 -5.671 -0.882 -3.414 0.00 0.00 C+0 HETATM 66 O UNK 0 -6.114 -0.241 -4.429 0.00 0.00 O+0 HETATM 67 N UNK 0 -5.621 -2.291 -3.591 0.00 0.00 N+0 HETATM 68 C UNK 0 -5.930 -3.274 -2.583 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.717 -3.725 -1.835 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.669 -4.435 -3.187 0.00 0.00 C+0 HETATM 71 O UNK 0 -7.833 -4.126 -3.625 0.00 0.00 O+0 HETATM 72 N UNK 0 -6.200 -5.746 -3.294 0.00 0.00 N+0 HETATM 73 C UNK 0 -4.964 -6.200 -3.859 0.00 0.00 C+0 HETATM 74 C UNK 0 -4.898 -7.717 -3.893 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.000 -8.265 -2.532 0.00 0.00 C+0 HETATM 76 O UNK 0 -4.951 -9.518 -2.338 0.00 0.00 O+0 HETATM 77 O UNK 0 -5.150 -7.461 -1.418 0.00 0.00 O+0 HETATM 78 C UNK 0 -4.811 -5.781 -5.295 0.00 0.00 C+0 HETATM 79 O UNK 0 -5.755 -5.113 -5.784 0.00 0.00 O+0 HETATM 80 N UNK 0 -3.678 -6.118 -6.050 0.00 0.00 N+0 HETATM 81 C UNK 0 -2.342 -6.262 -5.515 0.00 0.00 C+0 HETATM 82 C UNK 0 -1.345 -5.385 -6.150 0.00 0.00 C+0 HETATM 83 O UNK 0 -0.965 -5.661 -7.325 0.00 0.00 O+0 HETATM 84 N UNK 0 -0.767 -4.239 -5.543 0.00 0.00 N+0 HETATM 85 C UNK 0 -1.453 -3.421 -4.610 0.00 0.00 C+0 HETATM 86 C UNK 0 -2.519 -2.680 -5.452 0.00 0.00 C+0 HETATM 87 C UNK 0 -1.898 -1.892 -6.526 0.00 0.00 C+0 HETATM 88 N UNK 0 -2.695 -1.082 -7.356 0.00 0.00 N+0 HETATM 89 O UNK 0 -0.671 -1.937 -6.703 0.00 0.00 O+0 HETATM 90 C UNK 0 -0.677 -2.493 -3.791 0.00 0.00 C+0 HETATM 91 O UNK 0 -0.760 -1.261 -4.221 0.00 0.00 O+0 HETATM 92 N UNK 0 0.114 -2.642 -2.668 0.00 0.00 N+0 HETATM 93 C UNK 0 1.049 -3.586 -2.180 0.00 0.00 C+0 HETATM 94 C UNK 0 0.477 -4.814 -1.487 0.00 0.00 C+0 HETATM 95 C UNK 0 -0.426 -5.667 -2.302 0.00 0.00 C+0 HETATM 96 C UNK 0 0.021 -4.598 -0.093 0.00 0.00 C+0 HETATM 97 C UNK 0 -1.057 -3.683 0.175 0.00 0.00 C+0 HETATM 98 O UNK 0 -1.788 -3.091 -0.637 0.00 0.00 O+0 HETATM 99 O UNK 0 -1.342 -3.405 1.532 0.00 0.00 O+0 HETATM 100 C UNK 0 2.154 -3.959 -3.044 0.00 0.00 C+0 HETATM 101 O UNK 0 1.985 -5.019 -3.756 0.00 0.00 O+0 HETATM 102 N UNK 0 3.388 -3.327 -3.212 0.00 0.00 N+0 HETATM 103 C UNK 0 3.644 -1.952 -3.590 0.00 0.00 C+0 HETATM 104 C UNK 0 3.019 -1.547 -4.850 0.00 0.00 C+0 HETATM 105 C UNK 0 3.290 -2.224 -6.110 0.00 0.00 C+0 HETATM 106 O UNK 0 2.400 -2.033 -7.059 0.00 0.00 O+0 HETATM 107 C UNK 0 4.374 -3.082 -6.525 0.00 0.00 C+0 HETATM 108 C UNK 0 5.479 -3.399 -5.770 0.00 0.00 C+0 HETATM 109 C UNK 0 6.467 -4.223 -6.285 0.00 0.00 C+0 HETATM 110 C UNK 0 6.408 -4.762 -7.549 0.00 0.00 C+0 HETATM 111 C UNK 0 5.312 -4.460 -8.325 0.00 0.00 C+0 HETATM 112 C UNK 0 4.326 -3.642 -7.822 0.00 0.00 C+0 HETATM 113 N UNK 0 3.204 -3.367 -8.664 0.00 0.00 N+0 HETATM 114 C UNK 0 3.113 -1.058 -2.436 0.00 0.00 C+0 HETATM 115 O UNK 0 3.640 -1.403 -1.346 0.00 0.00 O+0 HETATM 116 O UNK 0 2.232 -0.107 -2.728 0.00 0.00 O+0 HETATM 117 C UNK 0 2.292 1.242 -3.050 0.00 0.00 C+0 HETATM 118 C UNK 0 1.211 1.691 -4.036 0.00 0.00 C+0 HETATM 119 H UNK 0 0.197 0.841 10.489 0.00 0.00 H+0 HETATM 120 H UNK 0 1.988 1.242 10.266 0.00 0.00 H+0 HETATM 121 H UNK 0 0.738 1.684 9.010 0.00 0.00 H+0 HETATM 122 H UNK 0 0.706 -1.183 9.645 0.00 0.00 H+0 HETATM 123 H UNK 0 2.315 -0.659 9.037 0.00 0.00 H+0 HETATM 124 H UNK 0 1.174 0.450 7.050 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.061 0.545 6.789 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.005 0.645 8.600 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.386 -0.943 7.841 0.00 0.00 H+0 HETATM 128 H UNK 0 0.153 -2.411 7.558 0.00 0.00 H+0 HETATM 129 H UNK 0 0.352 -1.570 5.970 0.00 0.00 H+0 HETATM 130 H UNK 0 2.690 -2.270 7.861 0.00 0.00 H+0 HETATM 131 H UNK 0 2.192 -3.131 6.302 0.00 0.00 H+0 HETATM 132 H UNK 0 3.014 -0.248 6.600 0.00 0.00 H+0 HETATM 133 H UNK 0 2.493 -1.088 5.074 0.00 0.00 H+0 HETATM 134 H UNK 0 4.779 -1.758 7.028 0.00 0.00 H+0 HETATM 135 H UNK 0 4.361 -2.805 5.604 0.00 0.00 H+0 HETATM 136 H UNK 0 4.906 -0.952 4.068 0.00 0.00 H+0 HETATM 137 H UNK 0 6.285 -1.592 5.036 0.00 0.00 H+0 HETATM 138 H UNK 0 6.060 0.546 6.504 0.00 0.00 H+0 HETATM 139 H UNK 0 6.585 0.696 4.785 0.00 0.00 H+0 HETATM 140 H UNK 0 5.646 3.020 6.256 0.00 0.00 H+0 HETATM 141 H UNK 0 2.850 3.226 5.206 0.00 0.00 H+0 HETATM 142 H UNK 0 3.148 3.802 7.531 0.00 0.00 H+0 HETATM 143 H UNK 0 4.470 5.005 7.122 0.00 0.00 H+0 HETATM 144 H UNK 0 3.562 7.442 6.680 0.00 0.00 H+0 HETATM 145 H UNK 0 1.130 8.455 6.508 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.448 7.450 6.383 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.735 5.410 6.361 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.540 3.200 6.476 0.00 0.00 H+0 HETATM 149 H UNK 0 0.937 3.158 6.617 0.00 0.00 H+0 HETATM 150 H UNK 0 2.400 5.905 4.057 0.00 0.00 H+0 HETATM 151 H UNK 0 5.037 6.279 2.689 0.00 0.00 H+0 HETATM 152 H UNK 0 4.462 8.147 4.076 0.00 0.00 H+0 HETATM 153 H UNK 0 2.792 8.312 3.287 0.00 0.00 H+0 HETATM 154 H UNK 0 4.496 10.721 3.327 0.00 0.00 H+0 HETATM 155 H UNK 0 4.034 10.948 1.621 0.00 0.00 H+0 HETATM 156 H UNK 0 5.137 5.953 0.397 0.00 0.00 H+0 HETATM 157 H UNK 0 2.570 6.293 -1.069 0.00 0.00 H+0 HETATM 158 H UNK 0 3.773 5.668 -3.093 0.00 0.00 H+0 HETATM 159 H UNK 0 4.484 7.005 -2.195 0.00 0.00 H+0 HETATM 160 H UNK 0 6.531 3.533 -3.132 0.00 0.00 H+0 HETATM 161 H UNK 0 3.427 3.496 -2.838 0.00 0.00 H+0 HETATM 162 H UNK 0 1.113 2.442 -1.585 0.00 0.00 H+0 HETATM 163 H UNK 0 2.010 0.084 1.031 0.00 0.00 H+0 HETATM 164 H UNK 0 0.078 0.523 -1.226 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.044 -0.631 0.118 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.204 1.488 1.980 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.642 -0.809 0.505 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.516 1.469 1.291 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.121 -0.085 0.724 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.875 -1.270 2.463 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.324 0.363 3.129 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.190 -0.627 2.759 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.751 1.032 3.301 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.815 0.156 5.256 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.236 -0.811 5.022 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.283 -0.332 -2.927 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.568 -0.997 -1.370 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.971 1.463 -0.992 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.150 0.824 -2.141 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.463 2.022 -4.812 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.342 -2.696 -4.535 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.646 -2.843 -1.821 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.596 -3.082 -0.939 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.888 -4.742 -1.427 0.00 0.00 H+0 HETATM 185 H UNK 0 -3.789 -3.632 -2.407 0.00 0.00 H+0 HETATM 186 H UNK 0 -6.853 -6.500 -2.905 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.052 -5.868 -3.351 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.984 -8.060 -4.425 0.00 0.00 H+0 HETATM 189 H UNK 0 -5.784 -8.073 -4.480 0.00 0.00 H+0 HETATM 190 H UNK 0 -4.325 -7.227 -0.879 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.798 -6.283 -7.078 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.035 -7.321 -5.744 0.00 0.00 H+0 HETATM 193 H UNK 0 -2.335 -6.130 -4.407 0.00 0.00 H+0 HETATM 194 H UNK 0 0.218 -3.974 -5.793 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.093 -4.115 -4.004 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.084 -1.997 -4.740 0.00 0.00 H+0 HETATM 197 H UNK 0 -3.229 -3.384 -5.919 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.343 -0.644 -8.246 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.708 -0.847 -7.149 0.00 0.00 H+0 HETATM 200 H UNK 0 0.028 -1.803 -1.968 0.00 0.00 H+0 HETATM 201 H UNK 0 1.559 -3.083 -1.259 0.00 0.00 H+0 HETATM 202 H UNK 0 1.413 -5.473 -1.359 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.505 -5.451 -2.150 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.129 -5.780 -3.354 0.00 0.00 H+0 HETATM 205 H UNK 0 -0.326 -6.732 -1.904 0.00 0.00 H+0 HETATM 206 H UNK 0 0.923 -4.315 0.502 0.00 0.00 H+0 HETATM 207 H UNK 0 -0.258 -5.607 0.346 0.00 0.00 H+0 HETATM 208 H UNK 0 -1.783 -2.568 1.846 0.00 0.00 H+0 HETATM 209 H UNK 0 4.313 -3.890 -3.062 0.00 0.00 H+0 HETATM 210 H UNK 0 4.705 -1.651 -3.562 0.00 0.00 H+0 HETATM 211 H UNK 0 1.887 -1.684 -4.699 0.00 0.00 H+0 HETATM 212 H UNK 0 3.054 -0.415 -4.992 0.00 0.00 H+0 HETATM 213 H UNK 0 5.631 -3.032 -4.786 0.00 0.00 H+0 HETATM 214 H UNK 0 7.317 -4.432 -5.627 0.00 0.00 H+0 HETATM 215 H UNK 0 7.205 -5.399 -7.914 0.00 0.00 H+0 HETATM 216 H UNK 0 5.256 -4.878 -9.319 0.00 0.00 H+0 HETATM 217 H UNK 0 3.189 -2.599 -9.348 0.00 0.00 H+0 HETATM 218 H UNK 0 2.374 -3.994 -8.565 0.00 0.00 H+0 HETATM 219 H UNK 0 3.245 1.516 -3.598 0.00 0.00 H+0 HETATM 220 H UNK 0 0.225 1.276 -3.833 0.00 0.00 H+0 HETATM 221 H UNK 0 1.539 1.484 -5.098 0.00 0.00 H+0 HETATM 222 H UNK 0 1.125 2.814 -3.983 0.00 0.00 H+0 CONECT 1 2 119 120 121 CONECT 2 1 3 122 123 CONECT 3 2 4 5 124 CONECT 4 3 125 126 127 CONECT 5 3 6 128 129 CONECT 6 5 7 130 131 CONECT 7 6 8 132 133 CONECT 8 7 9 134 135 CONECT 9 8 10 136 137 CONECT 10 9 11 138 139 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 140 CONECT 14 13 15 25 141 CONECT 15 14 16 142 143 CONECT 16 15 17 24 CONECT 17 16 18 144 CONECT 18 17 19 145 CONECT 19 18 20 24 CONECT 20 19 21 146 CONECT 21 20 22 147 CONECT 22 21 23 148 CONECT 23 22 24 149 CONECT 24 23 16 19 CONECT 25 14 26 27 CONECT 26 25 CONECT 27 25 28 150 CONECT 28 27 29 33 151 CONECT 29 28 30 152 153 CONECT 30 29 31 32 CONECT 31 30 154 155 CONECT 32 30 CONECT 33 28 34 35 CONECT 34 33 CONECT 35 33 36 156 CONECT 36 35 37 41 157 CONECT 37 36 38 158 159 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 160 CONECT 41 36 42 43 CONECT 42 41 CONECT 43 41 44 161 CONECT 44 43 45 117 162 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 163 CONECT 48 47 49 164 165 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 166 CONECT 52 51 53 57 167 CONECT 53 52 54 168 169 CONECT 54 53 55 170 171 CONECT 55 54 56 172 173 CONECT 56 55 174 175 CONECT 57 52 58 59 CONECT 58 57 CONECT 59 57 60 176 CONECT 60 59 61 65 177 CONECT 61 60 62 178 179 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 180 CONECT 65 60 66 67 CONECT 66 65 CONECT 67 65 68 181 CONECT 68 67 69 70 182 CONECT 69 68 183 184 185 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 73 186 CONECT 73 72 74 78 187 CONECT 74 73 75 188 189 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 190 CONECT 78 73 79 80 CONECT 79 78 CONECT 80 78 81 191 CONECT 81 80 82 192 193 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 194 CONECT 85 84 86 90 195 CONECT 86 85 87 196 197 CONECT 87 86 88 89 CONECT 88 87 198 199 CONECT 89 87 CONECT 90 85 91 92 CONECT 91 90 CONECT 92 90 93 200 CONECT 93 92 94 100 201 CONECT 94 93 95 96 202 CONECT 95 94 203 204 205 CONECT 96 94 97 206 207 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 208 CONECT 100 93 101 102 CONECT 101 100 CONECT 102 100 103 209 CONECT 103 102 104 114 210 CONECT 104 103 105 211 212 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 108 112 CONECT 108 107 109 213 CONECT 109 108 110 214 CONECT 110 109 111 215 CONECT 111 110 112 216 CONECT 112 111 113 107 CONECT 113 112 217 218 CONECT 114 103 115 116 CONECT 115 114 CONECT 116 114 117 CONECT 117 116 118 44 219 CONECT 118 117 220 221 222 CONECT 119 1 CONECT 120 1 CONECT 121 1 CONECT 122 2 CONECT 123 2 CONECT 124 3 CONECT 125 4 CONECT 126 4 CONECT 127 4 CONECT 128 5 CONECT 129 5 CONECT 130 6 CONECT 131 6 CONECT 132 7 CONECT 133 7 CONECT 134 8 CONECT 135 8 CONECT 136 9 CONECT 137 9 CONECT 138 10 CONECT 139 10 CONECT 140 13 CONECT 141 14 CONECT 142 15 CONECT 143 15 CONECT 144 17 CONECT 145 18 CONECT 146 20 CONECT 147 21 CONECT 148 22 CONECT 149 23 CONECT 150 27 CONECT 151 28 CONECT 152 29 CONECT 153 29 CONECT 154 31 CONECT 155 31 CONECT 156 35 CONECT 157 36 CONECT 158 37 CONECT 159 37 CONECT 160 40 CONECT 161 43 CONECT 162 44 CONECT 163 47 CONECT 164 48 CONECT 165 48 CONECT 166 51 CONECT 167 52 CONECT 168 53 CONECT 169 53 CONECT 170 54 CONECT 171 54 CONECT 172 55 CONECT 173 55 CONECT 174 56 CONECT 175 56 CONECT 176 59 CONECT 177 60 CONECT 178 61 CONECT 179 61 CONECT 180 64 CONECT 181 67 CONECT 182 68 CONECT 183 69 CONECT 184 69 CONECT 185 69 CONECT 186 72 CONECT 187 73 CONECT 188 74 CONECT 189 74 CONECT 190 77 CONECT 191 80 CONECT 192 81 CONECT 193 81 CONECT 194 84 CONECT 195 85 CONECT 196 86 CONECT 197 86 CONECT 198 88 CONECT 199 88 CONECT 200 92 CONECT 201 93 CONECT 202 94 CONECT 203 95 CONECT 204 95 CONECT 205 95 CONECT 206 96 CONECT 207 96 CONECT 208 99 CONECT 209 102 CONECT 210 103 CONECT 211 104 CONECT 212 104 CONECT 213 108 CONECT 214 109 CONECT 215 110 CONECT 216 111 CONECT 217 113 CONECT 218 113 CONECT 219 117 CONECT 220 118 CONECT 221 118 CONECT 222 118 MASTER 0 0 0 0 0 0 0 0 222 0 450 0 END SMILES for NP0006881 (21978C1(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])(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 NP0006881 (21978C1(D-Asn11))InChI=1S/C74H104N18O26/c1-6-35(2)16-9-7-8-10-22-55(96)84-45(25-39-32-79-43-20-14-12-17-40(39)43)68(111)87-47(28-54(78)95)69(112)89-50(31-61(105)106)71(114)92-63-38(5)118-74(117)51(26-52(93)41-18-11-13-19-42(41)76)90-73(116)62(36(3)24-58(99)100)91-70(113)46(27-53(77)94)85-57(98)33-80-65(108)48(29-59(101)102)86-64(107)37(4)82-67(110)49(30-60(103)104)88-66(109)44(21-15-23-75)83-56(97)34-81-72(63)115/h11-14,17-20,32,35-38,44-51,62-63,79H,6-10,15-16,21-31,33-34,75-76H2,1-5H3,(H2,77,94)(H2,78,95)(H,80,108)(H,81,115)(H,82,110)(H,83,97)(H,84,96)(H,85,98)(H,86,107)(H,87,111)(H,88,109)(H,89,112)(H,90,116)(H,91,113)(H,92,114)(H,99,100)(H,101,102)(H,103,104)(H,105,106)/t35-,36+,37+,38-,44-,45-,46+,47+,48-,49-,50-,51-,62-,63-/m0/s1 3D Structure for NP0006881 (21978C1(D-Asn11)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C74H104N18O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1661.7460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1660.73692 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-[(8S)-8-methyldecanamido]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-[(8S)-8-methyldecanamido]propanamido]propanamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCCCC(=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/C74H104N18O26/c1-6-35(2)16-9-7-8-10-22-55(96)84-45(25-39-32-79-43-20-14-12-17-40(39)43)68(111)87-47(28-54(78)95)69(112)89-50(31-61(105)106)71(114)92-63-38(5)118-74(117)51(26-52(93)41-18-11-13-19-42(41)76)90-73(116)62(36(3)24-58(99)100)91-70(113)46(27-53(77)94)85-57(98)33-80-65(108)48(29-59(101)102)86-64(107)37(4)82-67(110)49(30-60(103)104)88-66(109)44(21-15-23-75)83-56(97)34-81-72(63)115/h11-14,17-20,32,35-38,44-51,62-63,79H,6-10,15-16,21-31,33-34,75-76H2,1-5H3,(H2,77,94)(H2,78,95)(H,80,108)(H,81,115)(H,82,110)(H,83,97)(H,84,96)(H,85,98)(H,86,107)(H,87,111)(H,88,109)(H,89,112)(H,90,116)(H,91,113)(H,92,114)(H,99,100)(H,101,102)(H,103,104)(H,105,106)/t35?,36?,37-,38+,44+,45+,46-,47-,48+,49+,50+,51+,62+,63+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YWQYYJJPLVGCSY-WPOLFSPWSA-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 | NPA000662 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436323 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583269 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
