Np mrd loader

Showing NP-Card for Neuroprotectin A (NP0004037)

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Record Information
Version1.0
Created at2020-12-09 01:32:52 UTC
Updated at2021-07-15 16:48:03 UTC
NP-MRD IDNP0004037
Secondary Accession NumbersNone
Natural Product Identification
Common NameNeuroprotectin A
Provided ByNPAtlasNPAtlas Logo
DescriptionComplestatin A is also known as neuroprotectin a. Complestatin A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Neuroprotectin A is found in Streptomyces sp. It was first documented in 2001 (PMID: 11858655). Based on a literature review very few articles have been published on complestatin A (PMID: 11473415) (PMID: 28267306) (PMID: 26389440) (PMID: 21991993).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004037 (Neuroprotectin A)


  Mrv1652307012117503D          

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 83130  1  0  0  0  0
 85131  1  0  0  0  0
 86132  1  0  0  0  0
 88133  1  0  0  0  0
 89134  1  0  0  0  0
 90135  1  0  0  0  0
M  END
Download

3D MOL for NP0004037 (Neuroprotectin A)

     RDKit          3D

135144  0  0  0  0  0  0  0  0999 V2000
   -6.8959   -1.6715    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9324   -1.1404    0.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850   -0.9083    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284   -1.9782    1.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164    0.2652    0.9027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5801    0.8787    2.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783    2.0773    2.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    2.5745    3.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441    4.0700    4.4013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635    1.8842    4.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    2.4107    6.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768    0.7181    4.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434   -0.1844    5.7148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    0.2351    3.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    0.2176    0.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    0.2745    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    1.3914    0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -0.7795    0.7411 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0543   -0.2342    1.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -0.3650    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   -1.0327    2.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    0.0478    0.3441 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1355    1.4503   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    2.4870    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    3.7721    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592    5.1502    1.4686 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6209    4.0652   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    5.3561   -1.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    3.0360   -1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    3.3233   -3.3017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    1.7311   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    0.0498    0.8864 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672   -0.0136    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    1.1112   -0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478   -1.1374   -0.1854 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0290   -1.0110    0.8653 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0552   -0.0499    0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0410    0.6397   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1151    0.1567    1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0653   -0.4459    2.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2684    1.0425    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4518    1.7011    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5825    2.5057    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8178    3.3345   -1.4978 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5031    2.6137    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6406    3.4200    0.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3214    1.9568    2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5138    2.1225    3.5017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2064    1.1712    2.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6101   -1.3140   -1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012   -2.0943   -2.6365 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0480   -1.2176   -3.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0148   -0.6586   -4.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143   -1.0804   -4.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389   -1.9937   -3.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9519   -3.0867   -2.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859   -3.7719   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557   -3.5721   -1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4761   -2.9350   -2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -1.9943   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -1.8396   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3967   -3.8083   -2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -4.7733   -3.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184   -4.7252   -2.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082   -4.2019   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8265   -4.5418   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525   -4.0257   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
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 88133  1  0
 89134  1  0
 90135  1  0
M  END
Download

3D SDF for NP0004037 (Neuroprotectin A)


  Mrv1652307012117503D          

135144  0  0  0  0            999 V2000
   -6.8959   -1.6715    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9324   -1.1404    0.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850   -0.9083    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284   -1.9782    1.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164    0.2652    0.9027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5801    0.8787    2.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783    2.0773    2.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    2.5745    3.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441    4.0700    4.4013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635    1.8842    4.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    2.4107    6.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768    0.7181    4.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434   -0.1844    5.7148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    0.2351    3.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    0.2176    0.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    0.2745    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    1.3914    0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -0.7795    0.7411 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0543   -0.2342    1.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004037

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=O)C3=C([H])C(Cl)=C(O[H])C(Cl)=C3[H])C([H])([H])[C@]3([H])C(=O)N([H])C4=C([H])C(=C([H])C([H])=C34)C3=C([H])C2=C([H])C(OC2=C([H])C([H])=C(C([H])=C2[H])C1([H])[H])=C3O[H])C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H])C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C61H45Cl6N7O16/c1-74-43(56(83)73-48(61(88)89)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)90-44-21-26-13-33(50(44)77)25-6-11-32-34(54(81)68-41(32)20-25)22-42(69-59(86)49(76)29-18-39(66)53(80)40(67)19-29)55(82)70-46(27-14-35(62)51(78)36(63)15-27)57(84)71-45(26)58(85)72-47(60(74)87)28-16-37(64)52(79)38(65)17-28/h2-11,13-21,34,42-43,45-48,75,77-80H,12,22H2,1H3,(H,68,81)(H,69,86)(H,70,82)(H,71,84)(H,72,85)(H,73,83)(H,88,89)/t34-,42+,43-,45+,46+,47+,48+/m0/s1

> <INCHI_KEY>
ZFUGTFLRENMBAG-HYTWXIRXSA-N

> <FORMULA>
C61H45Cl6N7O16

> <MOLECULAR_WEIGHT>
1344.76

> <EXACT_MASS>
1341.1053946

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
129.82545946113873

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(15S,17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetamido]-37-hydroxy-28-methyl-14,18,21,24,27-pentaoxo-2-oxa-13,19,22,25,28-pentaazahexacyclo[29.2.2.1^{3,7}.1^{8,12}.0^{5,23}.0^{11,15}]heptatriaconta-1(33),3(37),4,6,8,10,12(36),31,34-nonaen-29-yl]formamido}-2-(4-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
7.714194569999998

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
4.5920342311495

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3568357375997606

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9592408439320765

> <JCHEM_POLAR_SURFACE_AREA>
359.65999999999997

> <JCHEM_REFRACTIVITY>
326.6853

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-{[(15S,17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetamido]-37-hydroxy-28-methyl-14,18,21,24,27-pentaoxo-2-oxa-13,19,22,25,28-pentaazahexacyclo[29.2.2.1^{3,7}.1^{8,12}.0^{5,23}.0^{11,15}]heptatriaconta-1(33),3(37),4,6,8,10,12(36),31,34-nonaen-29-yl]formamido}(4-hydroxyphenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004037 (Neuroprotectin A)

     RDKit          3D

135144  0  0  0  0  0  0  0  0999 V2000
   -6.8959   -1.6715    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9324   -1.1404    0.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850   -0.9083    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284   -1.9782    1.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164    0.2652    0.9027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5801    0.8787    2.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783    2.0773    2.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    2.5745    3.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441    4.0700    4.4013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635    1.8842    4.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    2.4107    6.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768    0.7181    4.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434   -0.1844    5.7148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    0.2351    3.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    0.2176    0.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    0.2745    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    1.3914    0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -0.7795    0.7411 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0543   -0.2342    1.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -0.3650    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   -1.0327    2.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    0.0478    0.3441 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1355    1.4503   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    2.4870    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    3.7721    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592    5.1502    1.4686 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6209    4.0652   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    5.3561   -1.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    3.0360   -1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    3.3233   -3.3017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    1.7311   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    0.0498    0.8864 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672   -0.0136    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    1.1112   -0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478   -1.1374   -0.1854 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0290   -1.0110    0.8653 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0552   -0.0499    0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0410    0.6397   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1151    0.1567    1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0653   -0.4459    2.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2684    1.0425    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4518    1.7011    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5825    2.5057    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8178    3.3345   -1.4978 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5031    2.6137    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6406    3.4200    0.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3214    1.9568    2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5138    2.1225    3.5017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2064    1.1712    2.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6101   -1.3140   -1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012   -2.0943   -2.6365 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0480   -1.2176   -3.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0148   -0.6586   -4.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143   -1.0804   -4.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389   -1.9937   -3.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.1837   -3.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -3.0867   -2.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859   -3.7719   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557   -3.5721   -1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698   -2.6341   -2.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761   -2.9350   -2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -1.9943   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -1.8396   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -2.7817   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -3.7168   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -3.8083   -2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -4.7733   -3.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184   -4.7252   -2.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082   -4.2019   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8265   -4.5418   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525   -4.0257   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868   -3.1764   -1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608   -2.8531   -2.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   -3.3905   -2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9503   -2.4039   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5409   -0.9848   -0.7523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8386   -0.2968   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4707   -0.3222   -1.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5154    0.3939    0.2377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8653    0.9529   -0.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8039    0.2601    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4543   -0.6092    1.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1522    0.5970    0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9454    2.3911    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4979    2.9519    1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6054    4.3177    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1519    5.1557    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2527    6.5238    0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5954    4.5733   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4917    3.2141   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5716   -0.6256   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004037 (Neuroprotectin A)

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      -6.896  -1.672   1.573  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.932  -1.140   0.554  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.585  -0.908   0.940  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.028  -1.978   1.439  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.716   0.265   0.903  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.580   0.879   2.257  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.178   2.077   2.636  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.080   2.575   3.913  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -4.844   4.070   4.401  0.00  0.00          Cl+0
HETATM   10  C   UNK     0      -3.364   1.884   4.892  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.282   2.411   6.175  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.777   0.718   4.535  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -1.843  -0.184   5.715  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      -2.889   0.235   3.249  0.00  0.00           C+0
HETATM   15  N   UNK     0      -2.510   0.218   0.137  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.153   0.275   0.332  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.506   1.391   0.155  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.132  -0.780   0.741  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.054  -0.234   1.351  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.426  -0.365   1.276  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.038  -1.033   2.279  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.471   0.048   0.344  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.135   1.450  -0.056  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.410   2.487   0.813  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.152   3.772   0.414  0.00  0.00           C+0
HETATM   26 Cl   UNK     0       3.459   5.150   1.469  0.00  0.00          Cl+0
HETATM   27  C   UNK     0       2.621   4.065  -0.847  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.373   5.356  -1.211  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.354   3.036  -1.694  0.00  0.00           C+0
HETATM   30 Cl   UNK     0       1.699   3.323  -3.302  0.00  0.00          Cl+0
HETATM   31  C   UNK     0       2.618   1.731  -1.283  0.00  0.00           C+0
HETATM   32  N   UNK     0       4.862   0.050   0.886  0.00  0.00           N+0
HETATM   33  C   UNK     0       6.067  -0.014   0.181  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.593   1.111  -0.268  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.948  -1.137  -0.185  0.00  0.00           C+0
HETATM   36  N   UNK     0       8.029  -1.011   0.865  0.00  0.00           N+0
HETATM   37  C   UNK     0       9.055  -0.050   0.674  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.041   0.640  -0.362  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.115   0.157   1.645  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.065  -0.446   2.745  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.268   1.042   1.421  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.452   1.701   0.239  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.582   2.506   0.023  0.00  0.00           C+0
HETATM   44 Cl   UNK     0      12.818   3.334  -1.498  0.00  0.00          Cl+0
HETATM   45  C   UNK     0      13.503   2.614   1.040  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.641   3.420   0.813  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.321   1.957   2.234  0.00  0.00           C+0
HETATM   48 Cl   UNK     0      14.514   2.123   3.502  0.00  0.00          Cl+0
HETATM   49  C   UNK     0      12.206   1.171   2.432  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.610  -1.314  -1.459  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.101  -2.094  -2.636  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.048  -1.218  -3.809  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.015  -0.659  -4.423  0.00  0.00           O+0
HETATM   54  N   UNK     0       5.714  -1.080  -4.173  0.00  0.00           N+0
HETATM   55  C   UNK     0       4.939  -1.994  -3.349  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.520  -2.184  -3.367  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.952  -3.087  -2.493  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.886  -3.772  -1.669  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.256  -3.572  -1.673  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.770  -2.634  -2.551  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.476  -2.935  -2.084  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.147  -1.994  -1.093  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.009  -1.840  -0.337  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.986  -2.782  -0.641  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.773  -3.717  -1.616  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.397  -3.808  -2.313  0.00  0.00           C+0
HETATM   67  O   UNK     0       0.545  -4.773  -3.276  0.00  0.00           O+0
HETATM   68  O   UNK     0      -1.718  -4.725  -2.096  0.00  0.00           O+0
HETATM   69  C   UNK     0      -3.108  -4.202  -2.004  0.00  0.00           C+0
HETATM   70  C   UNK     0      -3.826  -4.542  -0.911  0.00  0.00           C+0
HETATM   71  C   UNK     0      -5.152  -4.026  -0.700  0.00  0.00           C+0
HETATM   72  C   UNK     0      -5.687  -3.176  -1.637  0.00  0.00           C+0
HETATM   73  C   UNK     0      -4.961  -2.853  -2.754  0.00  0.00           C+0
HETATM   74  C   UNK     0      -3.646  -3.390  -2.921  0.00  0.00           C+0
HETATM   75  C   UNK     0      -6.950  -2.404  -1.351  0.00  0.00           C+0
HETATM   76  C   UNK     0      -6.541  -0.985  -0.752  0.00  0.00           C+0
HETATM   77  C   UNK     0      -7.839  -0.297  -0.780  0.00  0.00           C+0
HETATM   78  O   UNK     0      -8.471  -0.322  -1.896  0.00  0.00           O+0
HETATM   79  N   UNK     0      -8.515   0.394   0.238  0.00  0.00           N+0
HETATM   80  C   UNK     0      -9.865   0.953  -0.044  0.00  0.00           C+0
HETATM   81  C   UNK     0     -10.804   0.260   0.855  0.00  0.00           C+0
HETATM   82  O   UNK     0     -10.454  -0.609   1.677  0.00  0.00           O+0
HETATM   83  O   UNK     0     -12.152   0.597   0.779  0.00  0.00           O+0
HETATM   84  C   UNK     0      -9.945   2.391   0.189  0.00  0.00           C+0
HETATM   85  C   UNK     0      -9.498   2.952   1.359  0.00  0.00           C+0
HETATM   86  C   UNK     0      -9.605   4.318   1.535  0.00  0.00           C+0
HETATM   87  C   UNK     0     -10.152   5.156   0.567  0.00  0.00           C+0
HETATM   88  O   UNK     0     -10.253   6.524   0.768  0.00  0.00           O+0
HETATM   89  C   UNK     0     -10.595   4.573  -0.602  0.00  0.00           C+0
HETATM   90  C   UNK     0     -10.492   3.214  -0.785  0.00  0.00           C+0
HETATM   91  H   UNK     0      -6.968  -1.014   2.445  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.910  -1.755   1.150  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.520  -2.644   1.947  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.389   1.063   0.372  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.736   2.628   1.870  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.777   1.947   6.914  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.426  -0.695   3.003  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.755   0.144  -0.955  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.568  -1.126   1.700  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.720   0.484   2.122  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.572  -0.626  -0.558  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.815   2.267   1.768  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.977   5.534  -2.142  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.358   0.979  -2.024  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.789   0.135   1.972  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.524  -2.137   0.156  0.00  0.00           H+0
HETATM  107  H   UNK     0       8.049  -1.584   1.712  0.00  0.00           H+0
HETATM  108  H   UNK     0      10.785   1.676  -0.620  0.00  0.00           H+0
HETATM  109  H   UNK     0      15.330   3.491   1.545  0.00  0.00           H+0
HETATM  110  H   UNK     0      12.055   0.659   3.370  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.048  -0.381  -1.856  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.571  -1.940  -1.179  0.00  0.00           H+0
HETATM  113  H   UNK     0       7.917  -2.845  -2.953  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.266  -0.467  -4.885  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.038  -1.545  -4.190  0.00  0.00           H+0
HETATM  116  H   UNK     0       3.713  -4.598  -0.911  0.00  0.00           H+0
HETATM  117  H   UNK     0       5.737  -4.229  -0.943  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.846  -1.067  -1.181  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.954  -2.900  -0.059  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.412  -4.861  -3.804  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.559  -5.250  -0.062  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.551  -4.466   0.260  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.146  -2.229  -3.664  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.268  -3.027  -3.916  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.622  -2.733  -0.559  0.00  0.00           H+0
HETATM  126  H   UNK     0      -7.658  -2.251  -2.171  0.00  0.00           H+0
HETATM  127  H   UNK     0      -5.892  -0.514  -1.495  0.00  0.00           H+0
HETATM  128  H   UNK     0      -8.166   0.574   1.191  0.00  0.00           H+0
HETATM  129  H   UNK     0     -10.152   0.723  -1.104  0.00  0.00           H+0
HETATM  130  H   UNK     0     -12.862  -0.139   0.648  0.00  0.00           H+0
HETATM  131  H   UNK     0      -9.062   2.328   2.154  0.00  0.00           H+0
HETATM  132  H   UNK     0      -9.248   4.753   2.451  0.00  0.00           H+0
HETATM  133  H   UNK     0      -9.475   7.084   0.469  0.00  0.00           H+0
HETATM  134  H   UNK     0     -11.019   5.202  -1.388  0.00  0.00           H+0
HETATM  135  H   UNK     0     -10.831   2.717  -1.695  0.00  0.00           H+0
CONECT    1    2   91   92   93                                             
CONECT    2    1    3   76                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   15   94                                             
CONECT    6    5    7   14                                                  
CONECT    7    6    8   95                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   96                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    6   97                                                  
CONECT   15    5   16   98                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   63   99                                             
CONECT   19   18   20  100                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   32  101                                             
CONECT   23   22   24   31                                                  
CONECT   24   23   25  102                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27  103                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   23  104                                                  
CONECT   32   22   33  105                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   50  106                                             
CONECT   36   35   37  107                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   49                                                  
CONECT   42   41   43  108                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45  109                                                       
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   41  110                                                  
CONECT   50   35   51  111  112                                             
CONECT   51   50   52   60  113                                             
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55  114                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57  115                                                  
CONECT   57   56   58   61                                                  
CONECT   58   57   59  116                                                  
CONECT   59   58   60  117                                                  
CONECT   60   59   51   55                                                  
CONECT   61   57   62   66                                                  
CONECT   62   61   63  118                                                  
CONECT   63   62   64   18                                                  
CONECT   64   63   65  119                                                  
CONECT   65   64   66   68                                                  
CONECT   66   65   67   61                                                  
CONECT   67   66  120                                                       
CONECT   68   65   69                                                       
CONECT   69   68   70   74                                                  
CONECT   70   69   71  121                                                  
CONECT   71   70   72  122                                                  
CONECT   72   71   73   75                                                  
CONECT   73   72   74  123                                                  
CONECT   74   73   69  124                                                  
CONECT   75   72   76  125  126                                             
CONECT   76   75   77    2  127                                             
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80  128                                                  
CONECT   80   79   81   84  129                                             
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81  130                                                       
CONECT   84   80   85   90                                                  
CONECT   85   84   86  131                                                  
CONECT   86   85   87  132                                                  
CONECT   87   86   88   89                                                  
CONECT   88   87  133                                                       
CONECT   89   87   90  134                                                  
CONECT   90   89   84  135                                                  
CONECT   91    1                                                            
CONECT   92    1                                                            
CONECT   93    1                                                            
CONECT   94    5                                                            
CONECT   95    7                                                            
CONECT   96   11                                                            
CONECT   97   14                                                            
CONECT   98   15                                                            
CONECT   99   18                                                            
CONECT  100   19                                                            
CONECT  101   22                                                            
CONECT  102   24                                                            
CONECT  103   28                                                            
CONECT  104   31                                                            
CONECT  105   32                                                            
CONECT  106   35                                                            
CONECT  107   36                                                            
CONECT  108   42                                                            
CONECT  109   46                                                            
CONECT  110   49                                                            
CONECT  111   50                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   54                                                            
CONECT  115   56                                                            
CONECT  116   58                                                            
CONECT  117   59                                                            
CONECT  118   62                                                            
CONECT  119   64                                                            
CONECT  120   67                                                            
CONECT  121   70                                                            
CONECT  122   71                                                            
CONECT  123   73                                                            
CONECT  124   74                                                            
CONECT  125   75                                                            
CONECT  126   75                                                            
CONECT  127   76                                                            
CONECT  128   79                                                            
CONECT  129   80                                                            
CONECT  130   83                                                            
CONECT  131   85                                                            
CONECT  132   86                                                            
CONECT  133   88                                                            
CONECT  134   89                                                            
CONECT  135   90                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  288    0
END
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3D PDB for NP0004037 (Neuroprotectin A)

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SMILES for NP0004037 (Neuroprotectin A)
[H]OC(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=O)C3=C([H])C(Cl)=C(O[H])C(Cl)=C3[H])C([H])([H])[C@]3([H])C(=O)N([H])C4=C([H])C(=C([H])C([H])=C34)C3=C([H])C2=C([H])C(OC2=C([H])C([H])=C(C([H])=C2[H])C1([H])[H])=C3O[H])C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H])C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
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INCHI for NP0004037 (Neuroprotectin A)
InChI=1S/C61H45Cl6N7O16/c1-74-43(56(83)73-48(61(88)89)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)90-44-21-26-13-33(50(44)77)25-6-11-32-34(54(81)68-41(32)20-25)22-42(69-59(86)49(76)29-18-39(66)53(80)40(67)19-29)55(82)70-46(27-14-35(62)51(78)36(63)15-27)57(84)71-45(26)58(85)72-47(60(74)87)28-16-37(64)52(79)38(65)17-28/h2-11,13-21,34,42-43,45-48,75,77-80H,12,22H2,1H3,(H,68,81)(H,69,86)(H,70,82)(H,71,84)(H,72,85)(H,73,83)(H,88,89)/t34-,42+,43-,45+,46+,47+,48+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
Neuroprotectin aChEBI
Chemical FormulaC61H45Cl6N7O16
Average Mass1344.7600 Da
Monoisotopic Mass1341.10539 Da
IUPAC Name(2R)-2-{[(15S,17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetamido]-37-hydroxy-28-methyl-14,18,21,24,27-pentaoxo-2-oxa-13,19,22,25,28-pentaazahexacyclo[29.2.2.1^{3,7}.1^{8,12}.0^{5,23}.0^{11,15}]heptatriaconta-1(33),3(37),4,6,8,10,12(36),31,34-nonaen-29-yl]formamido}-2-(4-hydroxyphenyl)acetic acid
Traditional Name(R)-{[(15S,17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetamido]-37-hydroxy-28-methyl-14,18,21,24,27-pentaoxo-2-oxa-13,19,22,25,28-pentaazahexacyclo[29.2.2.1^{3,7}.1^{8,12}.0^{5,23}.0^{11,15}]heptatriaconta-1(33),3(37),4,6,8,10,12(36),31,34-nonaen-29-yl]formamido}(4-hydroxyphenyl)acetic acid
CAS Registry NumberNot Available
SMILES
CN1[C@@H](CC2=CC=C(OC3=CC4=CC(=C3O)C3=CC5=C(C=C3)C(C[C@@H](NC(=O)C(=O)C3=CC(Cl)=C(O)C(Cl)=C3)C(=O)N[C@H](C3=CC(Cl)=C(O)C(Cl)=C3)C(=O)N[C@H]4C(=O)N[C@H](C3=CC(Cl)=C(O)C(Cl)=C3)C1=O)C(=O)N5)C=C2)C(=O)N[C@@H](C(O)=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C61H45Cl6N7O16/c1-74-43(56(83)73-48(61(88)89)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)90-44-21-26-13-33(50(44)77)25-6-11-32-34(54(81)68-41(32)20-25)22-42(69-59(86)49(76)29-18-39(66)53(80)40(67)19-29)55(82)70-46(27-14-35(62)51(78)36(63)15-27)57(84)71-45(26)58(85)72-47(60(74)87)28-16-37(64)52(79)38(65)17-28/h2-11,13-21,34,42-43,45-48,75,77-80H,12,22H2,1H3,(H,68,81)(H,69,86)(H,70,82)(H,71,84)(H,72,85)(H,73,83)(H,88,89)/t34?,42-,43+,45-,46-,47-,48-/m1/s1
InChI KeyZFUGTFLRENMBAG-HYTWXIRXSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces sp.NPAtlas
Species Where Detected
Species NameSourceReference
Streptomyces sp. Q27107KNApSAcK Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.58ALOGPS
logP7.71ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)3.36ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area359.66 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity326.69 m³·mol⁻¹ChemAxon
Polarizability129.83 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA002970  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00015143  
Chemspider ID10213851  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID65655  
Good Scents IDNot Available
References
General References
  1. Singh SB, Jayasuriya H, Salituro GM, Zink DL, Shafiee A, Heimbuch B, Silverman KC, Lingham RB, Genilloud O, Teran A, Vilella D, Felock P, Hazuda D: The complestatins as HIV-1 integrase inhibitors. Efficient isolation, structure elucidation, and inhibitory activities of isocomplestatin, chloropeptin I, new complestatins, A and B, and acid-hydrolysis products of chloropeptin I. J Nat Prod. 2001 Jul;64(7):874-82. doi: 10.1021/np000632z. [PubMed:11473415  ] 
  2. Kobayashi H, Shin-Ya K, Furihata K, Nagai K, Suzuki K, Hayakawa Y, Seto H, Yun BS, Ryoo IJ, Kim JS, Kim CJ, Yoo ID: Neuroprotectins A and B, bicyclohexapeptides protecting chick telencephalic neurons from excitotoxicity. II. Structure determination. J Antibiot (Tokyo). 2001 Dec;54(12):1019-24. doi: 10.7164/antibiotics.54.1019. [PubMed:11858655  ] 
  3. Authors unspecified: Medicinal Mushrooms (PDQ(R)): Patient Version. 2002. [PubMed:28267306  ] 
  4. Authors unspecified: Nutrition in Cancer Care (PDQ(R)): Patient Version. 2002. [PubMed:26389440  ] 
  5. Breazzano SP, Boger DL: Synthesis and stereochemical determination of complestatin A and B (neuroprotectin A and B). J Am Chem Soc. 2011 Nov 16;133(45):18495-502. doi: 10.1021/ja208570q. Epub 2011 Oct 20. [PubMed:21991993  ]