Np mrd loader

Showing NP-Card for Jahnellamide B (NP0012216)

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Record Information
Version1.0
Created at2021-01-05 21:39:59 UTC
Updated at2021-07-15 17:11:09 UTC
NP-MRD IDNP0012216
Secondary Accession NumbersNone
Natural Product Identification
Common NameJahnellamide B
Provided ByNPAtlasNPAtlas Logo
Description Jahnellamide B is found in Jahnella. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on N-[(3S,7R,10Z,13R,17S,22aS)-1,8,11,14-tetrahydroxy-13-[2-(C-hydroxycarbonimidoyl)ethyl]-7-{2-[(2-hydroxyethyl)-C-hydroxycarbonimidoyl]ethyl}-10-[(1H-indol-3-yl)methylidene]-3-[2-(methylsulfanyl)ethyl]-4,5,18-trioxo-3H,4H,5H,6H,7H,10H,13H,16H,17H,18H,20H,21H,22H,22aH-pyrrolo[1,2-n]1,4,7,10,14,17-hexaazacycloicosan-17-yl]benzenecarboximidic acid (PMID: 24199909) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0012216 (Jahnellamide B)


  Mrv1652307012121583D          

120124  0  0  0  0            999 V2000
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   -1.9173    5.4761   -1.5596 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8142    3.8358    0.7357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4014    3.4044    0.5566 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0376    3.1676   -0.7819 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    2.9662   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612    2.8014   -2.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0888    4.2848   -0.1246 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355    4.7305   -1.4948 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5799    3.5681   -1.7195 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6968    2.4339   -1.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    1.0962   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693    0.8912   -3.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431   -0.1113   -0.9717 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.8693   -0.5397    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3944   -1.3794   -0.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0012216 (Jahnellamide B)

     RDKit          3D

120124  0  0  0  0  0  0  0  0999 V2000
   -0.2399    5.7960   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    5.4761   -1.5596 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    5.1506    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    3.8358    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    3.4044    0.5566 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0376    3.1676   -0.7819 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    2.9662   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612    2.8014   -2.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    2.9107   -0.5174 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0888    4.2848   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    4.7305   -1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    3.5681   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    2.4339   -1.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    1.0962   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693    0.8912   -3.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0012216 (Jahnellamide B)


  Mrv1652307012121583D          

120124  0  0  0  0            999 V2000
   -0.2399    5.7960   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    5.4761   -1.5596 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    5.1506    0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8142    3.8358    0.7357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4014    3.4044    0.5566 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0376    3.1676   -0.7819 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    2.9662   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612    2.8014   -2.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    2.9107   -0.5174 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0888    4.2848   -0.1246 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355    4.7305   -1.4948 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5799    3.5681   -1.7195 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6968    2.4339   -1.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    1.0962   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693    0.8912   -3.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431   -0.1113   -0.9717 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3379   -4.7691    2.0180 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3650   -4.0923    2.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1388   -2.6410   -3.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954   -1.4369   -2.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8057   -1.2405   -3.5325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913   -2.2871   -4.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0733   -3.1913   -4.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8018    0.3082    1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635    1.0197    1.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505    0.7169    3.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976    1.9144    3.5028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1436    2.1156    4.9826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9315    2.2094    5.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    0.0214    0.6624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    0.9850    1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    0.4892    2.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    2.3951    1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    2.9498    2.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    5.0702   -2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    6.7891   -2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013    5.8422   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006    6.0010    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    5.2530    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    3.8139    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    3.0983    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447    4.4105    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    3.1203   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    2.2907    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    5.0087    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152    4.1653    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805    5.6659   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    4.7202   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385    3.5144   -2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984    3.7022   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428   -0.9026   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    0.7810    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268   -1.8643    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1744   -1.5176    3.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539    0.2847    5.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019    1.7411    4.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2717   -1.1614   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3213   -5.7939    3.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -4.2492    3.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0012216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C1=O)=C(/[H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H54N10O11S/c1-66-21-17-29-37(58)43(64)51-31(14-16-36(57)46-18-20-55)40(61)52-32(22-26-23-47-28-11-6-5-10-27(26)28)41(62)50-30(13-15-35(45)56)39(60)48-24-33(53-38(59)25-8-3-2-4-9-25)44(65)54-19-7-12-34(54)42(63)49-29/h2-6,8-11,22-23,29-31,33-34,47,55H,7,12-21,24H2,1H3,(H2,45,56)(H,46,57)(H,48,60)(H,49,63)(H,50,62)(H,51,64)(H,52,61)(H,53,59)/b32-22-/t29-,30+,31+,33-,34-/m0/s1

> <INCHI_KEY>
XRQGNCFQZRALAT-UTYSYDMGSA-N

> <FORMULA>
C44H54N10O11S

> <MOLECULAR_WEIGHT>
931.04

> <EXACT_MASS>
930.369423773

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
95.4883201250939

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,7R,10Z,17S,22aS)-13-(2-carbamoylethyl)-7-{2-[(2-hydroxyethyl)carbamoyl]ethyl}-10-[(1H-indol-3-yl)methylidene]-3-[2-(methylsulfanyl)ethyl]-1,4,5,8,11,14,18-heptaoxo-docosahydropyrrolo[1,2-n]1,4,7,10,14,17-hexaazacycloicosan-17-yl]benzamide

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-2.6154626906666683

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.063650160722545

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.448699437061558

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5435971101079025

> <JCHEM_POLAR_SURFACE_AREA>
320.18999999999994

> <JCHEM_REFRACTIVITY>
240.9119000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,7R,10Z,17S,22aS)-13-(2-carbamoylethyl)-7-{2-[(2-hydroxyethyl)carbamoyl]ethyl}-10-(1H-indol-3-ylmethylidene)-3-[2-(methylsulfanyl)ethyl]-1,4,5,8,11,14,18-heptaoxo-tetradecahydropyrrolo[1,2-n]1,4,7,10,14,17-hexaazacycloicosan-17-yl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0012216 (Jahnellamide B)

     RDKit          3D

120124  0  0  0  0  0  0  0  0999 V2000
   -0.2399    5.7960   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    5.4761   -1.5596 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    5.1506    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    3.8358    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    3.4044    0.5566 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0376    3.1676   -0.7819 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    2.9662   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612    2.8014   -2.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    2.9107   -0.5174 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0888    4.2848   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    4.7305   -1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    3.5681   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    2.4339   -1.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    1.0962   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693    0.8912   -3.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431   -0.1113   -0.9717 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6531    0.1109    0.2544 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8693   -0.5397    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3944   -1.3794   -0.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5469   -0.2727    1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -1.0650    2.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310   -0.8806    3.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9812    0.1354    4.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    0.9359    3.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2222    0.7284    2.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -0.7213   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -1.6722    0.2458 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739   -3.0201    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   -3.7959    0.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464   -3.7204   -0.1626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1056   -3.9316    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -4.7691    2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -4.0923    2.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -4.7660    3.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -2.8355    2.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -3.5176   -1.5245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234   -3.6069   -2.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -4.8087   -2.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -2.7206   -2.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000   -3.3079   -2.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388   -2.6410   -3.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954   -1.4369   -2.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8057   -1.2405   -3.5325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913   -2.2871   -4.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1680   -2.5704   -5.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0012216 (Jahnellamide B)

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      -0.240   5.796  -2.073  0.00  0.00           C+0
HETATM    2  S   UNK     0      -1.917   5.476  -1.560  0.00  0.00           S+0
HETATM    3  C   UNK     0      -2.169   5.151   0.163  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.814   3.836   0.736  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.401   3.404   0.557  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.038   3.168  -0.782  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.326   2.966  -1.267  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.461   2.801  -2.535  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.600   2.911  -0.517  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.089   4.285  -0.125  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.636   4.731  -1.495  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.580   3.568  -1.720  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.697   2.434  -1.366  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.866   1.096  -1.791  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.969   0.891  -3.064  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.943  -0.111  -0.972  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.653   0.111   0.254  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.869  -0.540   0.582  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.394  -1.379  -0.224  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.547  -0.273   1.831  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.619  -1.065   2.184  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.331  -0.881   3.346  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.981   0.135   4.220  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.920   0.936   3.891  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.222   0.728   2.717  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.574  -0.721  -0.807  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.505  -1.672   0.246  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.174  -3.020   0.238  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.155  -3.796   0.672  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.946  -3.720  -0.163  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.106  -3.932   0.850  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.338  -4.769   2.018  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.365  -4.092   2.822  0.00  0.00           C+0
HETATM   34  N   UNK     0       2.372  -4.766   3.547  0.00  0.00           N+0
HETATM   35  O   UNK     0       1.333  -2.836   2.864  0.00  0.00           O+0
HETATM   36  N   UNK     0       0.526  -3.518  -1.525  0.00  0.00           N+0
HETATM   37  C   UNK     0      -0.623  -3.607  -2.276  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.747  -4.809  -2.904  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.749  -2.721  -2.578  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.900  -3.308  -2.970  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.139  -2.641  -3.337  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.595  -1.437  -2.914  0.00  0.00           C+0
HETATM   43  N   UNK     0      -5.806  -1.240  -3.533  0.00  0.00           N+0
HETATM   44  C   UNK     0      -6.091  -2.287  -4.314  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.168  -2.570  -5.133  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.160  -3.769  -5.826  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.122  -4.668  -5.720  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.038  -4.383  -4.897  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.073  -3.191  -4.223  0.00  0.00           C+0
HETATM   50  N   UNK     0      -1.799  -1.314  -2.538  0.00  0.00           N+0
HETATM   51  C   UNK     0      -1.345  -0.389  -1.597  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.390   0.387  -1.996  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.760  -0.117  -0.191  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.656  -1.194   0.361  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.029  -0.936   1.793  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.802   0.308   1.982  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.163   1.020   1.031  0.00  0.00           O+0
HETATM   58  N   UNK     0      -4.151   0.717   3.295  0.00  0.00           N+0
HETATM   59  C   UNK     0      -4.898   1.914   3.503  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.144   2.116   4.983  0.00  0.00           C+0
HETATM   61  O   UNK     0      -3.932   2.209   5.624  0.00  0.00           O+0
HETATM   62  N   UNK     0      -0.595   0.021   0.662  0.00  0.00           N+0
HETATM   63  C   UNK     0      -0.195   0.985   1.575  0.00  0.00           C+0
HETATM   64  O   UNK     0       0.042   0.489   2.774  0.00  0.00           O+0
HETATM   65  C   UNK     0       0.033   2.395   1.551  0.00  0.00           C+0
HETATM   66  O   UNK     0       0.721   2.950   2.523  0.00  0.00           O+0
HETATM   67  H   UNK     0       0.043   5.070  -2.857  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.255   6.789  -2.630  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.501   5.842  -1.254  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.701   6.001   0.769  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.307   5.253   0.336  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.022   3.814   1.848  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.542   3.098   0.289  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.145   4.410   0.801  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.762   3.120  -1.495  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.472   2.291   0.390  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.333   5.009   0.134  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.915   4.165   0.582  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.181   5.666  -1.396  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.808   4.720  -2.218  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.939   3.514  -2.743  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.398   3.702  -0.997  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.543  -0.903  -1.518  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.249   0.781   0.929  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.927  -1.864   1.537  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.174  -1.518   3.606  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.554   0.285   5.154  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.602   1.741   4.531  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.370   1.374   2.454  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.272  -1.161  -1.759  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.910   0.159  -0.543  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.765  -1.267   1.219  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.391  -4.856  -0.211  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.391  -2.925   1.290  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.065  -4.308   0.433  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.541  -5.055   2.654  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.809  -5.730   1.649  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.321  -5.794   3.649  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.155  -4.249   3.977  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.411  -3.263  -2.139  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.914  -4.418  -3.010  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.213  -0.677  -2.253  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.438  -0.407  -3.430  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.977  -1.865  -5.212  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.032  -3.952  -6.462  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.128  -5.596  -6.263  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.207  -5.099  -4.811  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.275  -0.854  -3.425  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.351   0.809  -0.248  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.287  -2.219   0.184  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.630  -1.098  -0.223  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.167  -0.944   2.479  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.678  -1.785   2.186  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.857   0.140   4.093  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.299   2.774   3.098  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.817   1.879   2.897  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.694   1.236   5.380  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.801   2.998   5.092  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.966   1.754   6.519  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.019  -0.854   0.476  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   70   71                                             
CONECT    4    3    5   72   73                                             
CONECT    5    4    6   65   74                                             
CONECT    6    5    7   75                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   76                                             
CONECT   10    9   11   77   78                                             
CONECT   11   10   12   79   80                                             
CONECT   12   11   13   81   82                                             
CONECT   13   12   14    9                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   26   83                                             
CONECT   17   16   18   84                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22   85                                                  
CONECT   22   21   23   86                                                  
CONECT   23   22   24   87                                                  
CONECT   24   23   25   88                                                  
CONECT   25   24   20   89                                                  
CONECT   26   16   27   90   91                                             
CONECT   27   26   28   92                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36   93                                             
CONECT   31   30   32   94   95                                             
CONECT   32   31   33   96   97                                             
CONECT   33   32   34   35                                                  
CONECT   34   33   98   99                                                  
CONECT   35   33                                                            
CONECT   36   30   37  100                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   50                                                  
CONECT   40   39   41  101                                                  
CONECT   41   40   42   49                                                  
CONECT   42   41   43  102                                                  
CONECT   43   42   44  103                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46  104                                                  
CONECT   46   45   47  105                                                  
CONECT   47   46   48  106                                                  
CONECT   48   47   49  107                                                  
CONECT   49   48   41   44                                                  
CONECT   50   39   51  108                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   62  109                                             
CONECT   54   53   55  110  111                                             
CONECT   55   54   56  112  113                                             
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59  114                                                  
CONECT   59   58   60  115  116                                             
CONECT   60   59   61  117  118                                             
CONECT   61   60  119                                                       
CONECT   62   53   63  120                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66    5                                                  
CONECT   66   65                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    3                                                            
CONECT   71    3                                                            
CONECT   72    4                                                            
CONECT   73    4                                                            
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   10                                                            
CONECT   79   11                                                            
CONECT   80   11                                                            
CONECT   81   12                                                            
CONECT   82   12                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   21                                                            
CONECT   86   22                                                            
CONECT   87   23                                                            
CONECT   88   24                                                            
CONECT   89   25                                                            
CONECT   90   26                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   30                                                            
CONECT   94   31                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   32                                                            
CONECT   98   34                                                            
CONECT   99   34                                                            
CONECT  100   36                                                            
CONECT  101   40                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   47                                                            
CONECT  107   48                                                            
CONECT  108   50                                                            
CONECT  109   53                                                            
CONECT  110   54                                                            
CONECT  111   54                                                            
CONECT  112   55                                                            
CONECT  113   55                                                            
CONECT  114   58                                                            
CONECT  115   59                                                            
CONECT  116   59                                                            
CONECT  117   60                                                            
CONECT  118   60                                                            
CONECT  119   61                                                            
CONECT  120   62                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  248    0
END
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3D PDB for NP0012216 (Jahnellamide B)

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SMILES for NP0012216 (Jahnellamide B)
[H]OC([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C1=O)=C(/[H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H]
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INCHI for NP0012216 (Jahnellamide B)
InChI=1S/C44H54N10O11S/c1-66-21-17-29-37(58)43(64)51-31(14-16-36(57)46-18-20-55)40(61)52-32(22-26-23-47-28-11-6-5-10-27(26)28)41(62)50-30(13-15-35(45)56)39(60)48-24-33(53-38(59)25-8-3-2-4-9-25)44(65)54-19-7-12-34(54)42(63)49-29/h2-6,8-11,22-23,29-31,33-34,47,55H,7,12-21,24H2,1H3,(H2,45,56)(H,46,57)(H,48,60)(H,49,63)(H,50,62)(H,51,64)(H,52,61)(H,53,59)/b32-22-/t29-,30+,31+,33-,34-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-[(3S,7R,10Z,13R,17S,22AS)-1,8,11,14-tetrahydroxy-13-[2-(C-hydroxycarbonimidoyl)ethyl]-7-{2-[(2-hydroxyethyl)-C-hydroxycarbonimidoyl]ethyl}-10-[(1H-indol-3-yl)methylidene]-3-[2-(methylsulfanyl)ethyl]-4,5,18-trioxo-3H,4H,5H,6H,7H,10H,13H,16H,17H,18H,20H,21H,22H,22ah-pyrrolo[1,2-N]1,4,7,10,14,17-hexaazacycloicosan-17-yl]benzenecarboximidateGenerator
N-[(3S,7R,10Z,13R,17S,22AS)-1,8,11,14-tetrahydroxy-13-[2-(C-hydroxycarbonimidoyl)ethyl]-7-{2-[(2-hydroxyethyl)-C-hydroxycarbonimidoyl]ethyl}-10-[(1H-indol-3-yl)methylidene]-3-[2-(methylsulphanyl)ethyl]-4,5,18-trioxo-3H,4H,5H,6H,7H,10H,13H,16H,17H,18H,20H,21H,22H,22ah-pyrrolo[1,2-N]1,4,7,10,14,17-hexaazacycloicosan-17-yl]benzenecarboximidateGenerator
N-[(3S,7R,10Z,13R,17S,22AS)-1,8,11,14-tetrahydroxy-13-[2-(C-hydroxycarbonimidoyl)ethyl]-7-{2-[(2-hydroxyethyl)-C-hydroxycarbonimidoyl]ethyl}-10-[(1H-indol-3-yl)methylidene]-3-[2-(methylsulphanyl)ethyl]-4,5,18-trioxo-3H,4H,5H,6H,7H,10H,13H,16H,17H,18H,20H,21H,22H,22ah-pyrrolo[1,2-N]1,4,7,10,14,17-hexaazacycloicosan-17-yl]benzenecarboximidic acidGenerator
Chemical FormulaC44H54N10O11S
Average Mass931.0400 Da
Monoisotopic Mass930.36942 Da
IUPAC NameN-[(3S,7R,10Z,17S,22aS)-13-(2-carbamoylethyl)-7-{2-[(2-hydroxyethyl)carbamoyl]ethyl}-10-[(1H-indol-3-yl)methylidene]-3-[2-(methylsulfanyl)ethyl]-1,4,5,8,11,14,18-heptaoxo-docosahydropyrrolo[1,2-n]1,4,7,10,14,17-hexaazacycloicosan-17-yl]benzamide
Traditional NameN-[(3S,7R,10Z,17S,22aS)-13-(2-carbamoylethyl)-7-{2-[(2-hydroxyethyl)carbamoyl]ethyl}-10-(1H-indol-3-ylmethylidene)-3-[2-(methylsulfanyl)ethyl]-1,4,5,8,11,14,18-heptaoxo-tetradecahydropyrrolo[1,2-n]1,4,7,10,14,17-hexaazacycloicosan-17-yl]benzamide
CAS Registry NumberNot Available
SMILES
CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)[C@@H](CCC(N)=O)NC(=O)\C(NC(=O)[C@@H](CCC(=O)NCCO)NC(=O)C1=O)=C\C1=CNC2=CC=CC=C12)NC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C44H54N10O11S/c1-66-21-17-29-37(58)43(64)51-31(14-16-36(57)46-18-20-55)40(61)52-32(22-26-23-47-28-11-6-5-10-27(26)28)41(62)50-30(13-15-35(45)56)39(60)48-24-33(53-38(59)25-8-3-2-4-9-25)44(65)54-19-7-12-34(54)42(63)49-29/h2-6,8-11,22-23,29-31,33-34,47,55H,7,12-21,24H2,1H3,(H2,45,56)(H,46,57)(H,48,60)(H,49,63)(H,50,62)(H,51,64)(H,52,61)(H,53,59)/b32-22-/t29-,30+,31+,33-,34-/m0/s1
InChI KeyXRQGNCFQZRALAT-UTYSYDMGSA-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
JahnellaNPAtlas
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
logP0.11ALOGPS
logP-2.6ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)11.45ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area320.19 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity240.91 m³·mol⁻¹ChemAxon
Polarizability95.49 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA014195  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78437964  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139587038  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Plaza A, Viehrig K, Garcia R, Muller R: Jahnellamides, alpha-keto-beta-methionine-containing peptides from the terrestrial myxobacterium Jahnella sp.: structure and biosynthesis. Org Lett. 2013 Nov 15;15(22):5882-5. doi: 10.1021/ol402967y. Epub 2013 Nov 7. [PubMed:24199909  ] 
  2. Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398  ] 
  3. Authors unspecified: Ozanimod. 2012. [PubMed:34383397  ] 
  4. Authors unspecified: Ponesimod. 2012. [PubMed:34383396  ] 
  5. Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147  ] 
  6. Rossouw HM, Nagel SE, Pillay TS: Comparability of 11 different equations for estimating LDL cholesterol on different analysers. Clin Chem Lab Med. 2021 Aug 11. pii: cclm-2021-0747. doi: 10.1515/cclm-2021-0747. [PubMed:34384146  ] 
  7. Winkel P, Hilden J, Jakobsen JC, Lindschou J, Jensen GB, Kjoller E, Sajadieh A, Kastrup J, Kolmos HJ, Larsson A, Arnlov J, Bjerre M, Gluud C: A screening method to spot biomarkers that may warn of serious events in a chronic disease - illustrated by cardiological CLARICOR trial data. Clin Chem Lab Med. 2021 Aug 12. pii: cclm-2021-0333. doi: 10.1515/cclm-2021-0333. [PubMed:34384145  ] 
  8. Lombardi Y, Hiesse C, Ridel C, Touzot M: From combined heart-kidney to kidney transplantation program: what nephrologists should know about dilated cardiomyopathy. Transpl Int. 2021 Aug;34(8):1573-1575. doi: 10.1111/tri.13948. [PubMed:34384144  ] 
  9. Kennedy LJ, Cukier S, Khoury L, Steeves D: 'You drink at home so they can go to work safely': A case study exploring alcohol marketing during the COVID-19 pandemic. Drug Alcohol Rev. 2021 Aug 12. doi: 10.1111/dar.13374. [PubMed:34384143  ]