NP-MRD: Showing NP-Card for Coralmycin D (NP0019494)

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Record Information

Version

2.0

Created at

2021-01-06 04:59:34 UTC

Updated at

2021-07-15 17:31:07 UTC

NP-MRD ID

NP0019494

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Coralmycin D

Provided By

NPAtlas

Description

Coralmycin D is found in Corallococcus and Corallococcus coralloides. Coralmycin D was first documented in 2019 (PMID: 30970590). Based on a literature review very few articles have been published on Coralmycin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107483D          

112116  0  0  0  0            999 V2000
    6.2301    1.9202    3.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356    1.0922    3.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930   -0.1973    3.4412 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6112   -0.6573    4.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606   -2.0447    5.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    0.1186    5.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932   -1.1493    2.2982 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4818   -0.8136    1.3554 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266   -1.4691    1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8708   -2.2952    2.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904   -1.1677    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8882   -0.1412   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0614    0.1743   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2372   -0.5002   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4650   -0.2105   -1.3712 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7315    1.0308   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8895    1.9794   -1.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0109    1.2708   -2.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3435    2.5915   -2.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5175    2.9012   -3.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3866    1.8594   -3.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5820    2.1631   -4.5659 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1064    0.5591   -3.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8971    0.2724   -2.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2144   -1.5511    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1332   -1.2112    1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846   -1.8937    0.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -0.5125    2.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167   -0.4705    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    0.7830    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273    0.9128    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4375   -0.0541    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2904   -0.0288   -0.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887    0.2634   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    1.0831    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3363    1.4496    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3309    0.9730    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7958    2.1884    1.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8930    1.0833    0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1823    1.5752    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3508    2.6204    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4401    1.8347    4.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107483D          

112116  0  0  0  0            999 V2000
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   -6.0418   -4.0607   -3.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9498   -2.3640    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -2.6154    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 64111  1  0  0  0  0
 65112  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019494

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C(N([H])C(=O)C2=C([H])C([H])=C(N([H])C(=O)C3=C([H])C([H])=C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])C([H])=C(N([H])C(=O)C5=C([H])C([H])=C(N([H])[H])C([H])=C5[H])C([H])=C4[H])[C@@]([H])(OC([H])([H])[H])C(=O)N([H])[H])C([H])=C3[H])C(OC([H])(C([H])([H])[H])C([H])([H])[H])=C2O[H])C(OC([H])(C([H])([H])[H])C([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H47N7O12/c1-23(2)64-35-22-28(46(61)62)12-20-33(35)51-44(59)32-19-21-34(38(37(32)54)65-24(3)4)52-42(57)26-8-17-31(18-9-26)50-45(60)36(39(63-5)40(48)55)53-43(58)27-10-15-30(16-11-27)49-41(56)25-6-13-29(47)14-7-25/h6-24,36,39,54H,47H2,1-5H3,(H2,48,55)(H,49,56)(H,50,60)(H,51,59)(H,52,57)(H,53,58)(H,61,62)/t36-,39+/m0/s1

> <INCHI_KEY>
CEGRGTFQVOPKDR-YFXFWNCGSA-N

> <FORMULA>
C46H47N7O12

> <MOLECULAR_WEIGHT>
889.919

> <EXACT_MASS>
889.328269981

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
96.7889520547046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{4-[(2S,3R)-2-{[4-(4-aminobenzamido)phenyl]formamido}-3-carbamoyl-3-methoxypropanamido]benzamido}-2-hydroxy-3-(propan-2-yloxy)benzamido)-3-(propan-2-yloxy)benzoic acid

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.780249709025447

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.111668496974199

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.971931217962007

> <JCHEM_PKA_STRONGEST_BASIC>
2.7766051268386946

> <JCHEM_POLAR_SURFACE_AREA>
299.83000000000004

> <JCHEM_REFRACTIVITY>
244.6351

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-{4-[(2S,3R)-2-{[4-(4-aminobenzamido)phenyl]formamido}-3-carbamoyl-3-methoxypropanamido]benzamido}-2-hydroxy-3-isopropoxybenzamido)-3-isopropoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
    6.2301    1.9202    3.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356    1.0922    3.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930   -0.1973    3.4412 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6112   -0.6573    4.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606   -2.0447    5.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    0.1186    5.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932   -1.1493    2.2982 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4818   -0.8136    1.3554 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266   -1.4691    1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8708   -2.2952    2.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904   -1.1677    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8882   -0.1412   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0614    0.1743   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2372   -0.5002   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4650   -0.2105   -1.3712 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7315    1.0308   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8895    1.9794   -1.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0109    1.2708   -2.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3435    2.5915   -2.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5175    2.9012   -3.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3866    1.8594   -3.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5820    2.1631   -4.5659 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1064    0.5591   -3.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8971    0.2724   -2.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2144   -1.5511    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0787   -1.8451    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332   -1.2112    1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7167   -0.4705    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    0.7830    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273    0.9128    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -0.2473    0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -0.0541    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    0.1254    2.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -0.0288   -0.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887    0.2634   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    1.0831    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3363    1.4496    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3309    0.9730    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6855    1.3897    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7958    2.1884    1.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8930    1.0833    0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1823    1.5752    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3508    2.6204    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6049    3.1296    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7308    2.5358    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0584    3.0385    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0599    2.4618    1.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2075    4.0948    2.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5746    1.4605    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3346    0.9488   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2476   -0.0665   -0.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0477   -1.0873   -1.6601 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2121   -0.7865   -3.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9201   -2.3227   -1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9832    0.1530   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8915   -0.3240   -1.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198   -0.2184   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227   -1.0511   -2.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776   -2.4578   -1.9259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9540   -3.0298   -2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3798   -3.1119   -2.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651   -1.4690    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975   -1.6136    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    2.9633    3.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4401    1.8347    4.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    1.5080    2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -0.2122    3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865   -2.5737    5.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -2.5369    4.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976   -2.1910    2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949   -0.1489    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    0.4098   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9961    0.9851   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2341   -0.9478   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6541    3.3965   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7956    3.9177   -3.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9672    1.4769   -5.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1039    3.0407   -4.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7807   -0.2306   -3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6453   -0.7475   -2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1597   -2.0951    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0634   -2.6687    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.0976    2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078    1.6826    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    1.8794    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -0.1868   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3548   -0.1668   -3.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1122   -1.7707   -3.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5065   -3.1498   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5077   -0.6126   -2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4302   -2.8064   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257   -3.9662   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436   -2.3340   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -3.3522   -3.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2751   -3.3123   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0418   -4.0607   -3.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6757   -2.4503   -3.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -2.3640    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -2.6154    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       6.230   1.920   3.411  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.136   1.092   3.098  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.393  -0.197   3.441  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.611  -0.657   4.584  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.561  -2.045   5.002  0.00  0.00           N+0
HETATM    6  O   UNK     0       3.898   0.119   5.320  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.393  -1.149   2.298  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.482  -0.814   1.355  0.00  0.00           N+0
HETATM    9  C   UNK     0       7.727  -1.469   1.597  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.871  -2.295   2.511  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.890  -1.168   0.760  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.888  -0.141  -0.160  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.061   0.174  -0.886  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.237  -0.500  -0.725  0.00  0.00           C+0
HETATM   15  N   UNK     0      12.465  -0.211  -1.371  0.00  0.00           N+0
HETATM   16  C   UNK     0      12.732   1.031  -1.971  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.890   1.979  -1.961  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.011   1.271  -2.627  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.344   2.591  -2.933  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.518   2.901  -3.562  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.387   1.859  -3.895  0.00  0.00           C+0
HETATM   22  N   UNK     0      17.582   2.163  -4.566  0.00  0.00           N+0
HETATM   23  C   UNK     0      16.106   0.559  -3.616  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.897   0.272  -2.974  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.214  -1.551   0.223  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.079  -1.845   0.914  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.133  -1.211   1.552  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.085  -1.894   0.483  0.00  0.00           O+0
HETATM   29  N   UNK     0       3.026  -0.513   2.046  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.717  -0.471   1.521  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.093   0.783   1.423  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.227   0.913   1.128  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.996  -0.247   0.913  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.438  -0.054   0.804  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.915   0.125   2.034  0.00  0.00           O+0
HETATM   36  N   UNK     0      -3.290  -0.029  -0.268  0.00  0.00           N+0
HETATM   37  C   UNK     0      -4.689   0.263  -0.054  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.012   1.083   0.989  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.336   1.450   1.185  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.331   0.973   0.304  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.685   1.390   0.620  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.796   2.188   1.646  0.00  0.00           O+0
HETATM   43  N   UNK     0      -9.893   1.083   0.019  0.00  0.00           N+0
HETATM   44  C   UNK     0     -11.182   1.575   0.418  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.351   2.620   1.227  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.605   3.130   1.606  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.731   2.536   1.127  0.00  0.00           C+0
HETATM   48  C   UNK     0     -15.058   3.038   1.524  0.00  0.00           C+0
HETATM   49  O   UNK     0     -16.060   2.462   1.045  0.00  0.00           O+0
HETATM   50  O   UNK     0     -15.207   4.095   2.382  0.00  0.00           O+0
HETATM   51  C   UNK     0     -13.575   1.460   0.289  0.00  0.00           C+0
HETATM   52  C   UNK     0     -12.335   0.949  -0.089  0.00  0.00           C+0
HETATM   53  O   UNK     0     -12.248  -0.067  -0.877  0.00  0.00           O+0
HETATM   54  C   UNK     0     -12.048  -1.087  -1.660  0.00  0.00           C+0
HETATM   55  C   UNK     0     -12.212  -0.787  -3.172  0.00  0.00           C+0
HETATM   56  C   UNK     0     -12.920  -2.323  -1.415  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.983   0.153  -0.738  0.00  0.00           C+0
HETATM   58  O   UNK     0      -7.891  -0.324  -1.602  0.00  0.00           O+0
HETATM   59  C   UNK     0      -5.620  -0.218  -0.930  0.00  0.00           C+0
HETATM   60  O   UNK     0      -5.323  -1.051  -2.003  0.00  0.00           O+0
HETATM   61  C   UNK     0      -5.278  -2.458  -1.926  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.954  -3.030  -2.382  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.380  -3.112  -2.751  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.365  -1.469   1.003  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.998  -1.614   1.306  0.00  0.00           C+0
HETATM   66  H   UNK     0       6.010   2.963   3.160  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.440   1.835   4.505  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.076   1.508   2.821  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.511  -0.212   3.868  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.386  -2.574   5.320  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.643  -2.537   4.984  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.598  -2.191   2.711  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.295  -0.149   0.589  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.997   0.410  -0.324  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.996   0.985  -1.615  0.00  0.00           H+0
HETATM   76  H   UNK     0      13.234  -0.948  -1.411  0.00  0.00           H+0
HETATM   77  H   UNK     0      13.654   3.397  -2.657  0.00  0.00           H+0
HETATM   78  H   UNK     0      15.796   3.918  -3.807  0.00  0.00           H+0
HETATM   79  H   UNK     0      17.967   1.477  -5.277  0.00  0.00           H+0
HETATM   80  H   UNK     0      18.104   3.041  -4.387  0.00  0.00           H+0
HETATM   81  H   UNK     0      16.781  -0.231  -3.870  0.00  0.00           H+0
HETATM   82  H   UNK     0      14.645  -0.748  -2.748  0.00  0.00           H+0
HETATM   83  H   UNK     0      12.160  -2.095   0.362  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.063  -2.669   1.648  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.150   0.098   2.924  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.708   1.683   1.593  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.743   1.879   1.040  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.034  -0.187  -1.265  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.297   1.524   1.680  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.588   2.094   2.007  0.00  0.00           H+0
HETATM   91  H   UNK     0      -9.905   0.434  -0.799  0.00  0.00           H+0
HETATM   92  H   UNK     0     -10.493   3.187   1.648  0.00  0.00           H+0
HETATM   93  H   UNK     0     -12.655   3.973   2.263  0.00  0.00           H+0
HETATM   94  H   UNK     0     -14.505   4.476   3.000  0.00  0.00           H+0
HETATM   95  H   UNK     0     -14.489   0.993  -0.085  0.00  0.00           H+0
HETATM   96  H   UNK     0     -10.975  -1.474  -1.634  0.00  0.00           H+0
HETATM   97  H   UNK     0     -13.193  -0.354  -3.403  0.00  0.00           H+0
HETATM   98  H   UNK     0     -11.355  -0.167  -3.486  0.00  0.00           H+0
HETATM   99  H   UNK     0     -12.112  -1.771  -3.645  0.00  0.00           H+0
HETATM  100  H   UNK     0     -13.967  -2.157  -1.721  0.00  0.00           H+0
HETATM  101  H   UNK     0     -12.857  -2.591  -0.341  0.00  0.00           H+0
HETATM  102  H   UNK     0     -12.507  -3.150  -2.009  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.508  -0.613  -2.144  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.430  -2.806  -0.862  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.726  -3.966  -1.788  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.144  -2.334  -2.155  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.953  -3.352  -3.439  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.275  -3.312  -2.144  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.042  -4.061  -3.196  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.676  -2.450  -3.606  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.950  -2.364   0.835  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.447  -2.615   1.373  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    7   69                                             
CONECT    4    3    5    6                                                  
CONECT    5    4   70   71                                                  
CONECT    6    4                                                            
CONECT    7    3    8   27   72                                             
CONECT    8    7    9   73                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   26                                                  
CONECT   12   11   13   74                                                  
CONECT   13   12   14   75                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16   76                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24                                                  
CONECT   19   18   20   77                                                  
CONECT   20   19   21   78                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   79   80                                                  
CONECT   23   21   24   81                                                  
CONECT   24   23   18   82                                                  
CONECT   25   14   26   83                                                  
CONECT   26   25   11   84                                                  
CONECT   27    7   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   85                                                  
CONECT   30   29   31   65                                                  
CONECT   31   30   32   86                                                  
CONECT   32   31   33   87                                                  
CONECT   33   32   34   64                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   88                                                  
CONECT   37   36   38   59                                                  
CONECT   38   37   39   89                                                  
CONECT   39   38   40   90                                                  
CONECT   40   39   41   57                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   91                                                  
CONECT   44   43   45   52                                                  
CONECT   45   44   46   92                                                  
CONECT   46   45   47   93                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   94                                                       
CONECT   51   47   52   95                                                  
CONECT   52   51   53   44                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56   96                                             
CONECT   55   54   97   98   99                                             
CONECT   56   54  100  101  102                                             
CONECT   57   40   58   59                                                  
CONECT   58   57  103                                                       
CONECT   59   57   60   37                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63  104                                             
CONECT   62   61  105  106  107                                             
CONECT   63   61  108  109  110                                             
CONECT   64   33   65  111                                                  
CONECT   65   64   30  112                                                  
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    3                                                            
CONECT   70    5                                                            
CONECT   71    5                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   15                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   29                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   36                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   43                                                            
CONECT   92   45                                                            
CONECT   93   46                                                            
CONECT   94   50                                                            
CONECT   95   51                                                            
CONECT   96   54                                                            
CONECT   97   55                                                            
CONECT   98   55                                                            
CONECT   99   55                                                            
CONECT  100   56                                                            
CONECT  101   56                                                            
CONECT  102   56                                                            
CONECT  103   58                                                            
CONECT  104   61                                                            
CONECT  105   62                                                            
CONECT  106   62                                                            
CONECT  107   62                                                            
CONECT  108   63                                                            
CONECT  109   63                                                            
CONECT  110   63                                                            
CONECT  111   64                                                            
CONECT  112   65                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  232    0
END

RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
    6.2301    1.9202    3.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356    1.0922    3.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930   -0.1973    3.4412 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6112   -0.6573    4.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606   -2.0447    5.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    0.1186    5.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₆H₄₇N₇O₁₂

Average Mass

889.9190 Da

Monoisotopic Mass

889.32827 Da

IUPAC Name

4-(4-{4-[(2S,3R)-2-{[4-(4-aminobenzamido)phenyl]formamido}-3-carbamoyl-3-methoxypropanamido]benzamido}-2-hydroxy-3-(propan-2-yloxy)benzamido)-3-(propan-2-yloxy)benzoic acid

Traditional Name

4-(4-{4-[(2S,3R)-2-{[4-(4-aminobenzamido)phenyl]formamido}-3-carbamoyl-3-methoxypropanamido]benzamido}-2-hydroxy-3-isopropoxybenzamido)-3-isopropoxybenzoic acid

CAS Registry Number

Not Available

SMILES

CO[C@H]([C@H](NC(=O)C1=CC=C(NC(=O)C2=CC=C(N)C=C2)C=C1)C(=O)NC1=CC=C(C=C1)C(=O)NC1=C(OC(C)C)C(O)=C(C=C1)C(=O)NC1=C(OC(C)C)C=C(C=C1)C(O)=O)C(N)=O

InChI Identifier

InChI=1S/C46H47N7O12/c1-23(2)64-35-22-28(46(61)62)12-20-33(35)51-44(59)32-19-21-34(38(37(32)54)65-24(3)4)52-42(57)26-8-17-31(18-9-26)50-45(60)36(39(63-5)40(48)55)53-43(58)27-10-15-30(16-11-27)49-41(56)25-6-13-29(47)14-7-25/h6-24,36,39,54H,47H2,1-5H3,(H2,48,55)(H,49,56)(H,50,60)(H,51,59)(H,52,57)(H,53,58)(H,61,62)/t36-,39+/m0/s1

InChI Key

CEGRGTFQVOPKDR-YFXFWNCGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Corallococcus	NPAtlas	30970590
Corallococcus coralloides	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.7	ALOGPS
logP	3.78	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	2.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	299.83 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	244.64 m³·mol⁻¹	ChemAxon
Polarizability	96.79 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA026236

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682693

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim BM, Minh NV, Choi HY, Kim WG: Coralmycin Derivatives with Potent Anti-Gram Negative Activity Produced by the Myxobacteria Corallococcus coralloides M23. Molecules. 2019 Apr 9;24(7). pii: molecules24071390. doi: 10.3390/molecules24071390. [PubMed:30970590 ]

Showing NP-Card for Coralmycin D (NP0019494)

MOL for NP0019494 (Coralmycin D)

3D MOL for NP0019494 (Coralmycin D)

3D SDF for NP0019494 (Coralmycin D)

3D-SDF for NP0019494 (Coralmycin D)

PDB for NP0019494 (Coralmycin D)

3D PDB for NP0019494 (Coralmycin D)

SMILES for NP0019494 (Coralmycin D)

INCHI for NP0019494 (Coralmycin D)

Structure for NP0019494 (Coralmycin D)

3D Structure for NP0019494 (Coralmycin D)