NP-MRD: Showing NP-Card for EH21A2 (NP0007533)

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Record Information

Version

2.0

Created at

2020-12-09 04:23:25 UTC

Updated at

2021-07-15 16:57:50 UTC

NP-MRD ID

NP0007533

Secondary Accession Numbers

None

Natural Product Identification

Common Name

EH21A2

Provided By

NPAtlas

Description

EH21A2 is found in Streptomyces sp. and Streptomyces sp. S6699.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119523D          

 79 80  0  0  0  0            999 V2000
   -3.6190   -3.1473   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -2.1290   -0.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6827   -5.5401   -0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0208    4.9677    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    5.4851    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 35 37  2  0  0  0  0
 33  3  1  0  0  0  0
 18 12  1  0  0  0  0
  1 38  1  0  0  0  0
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M  END

     RDKit          3D

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   -3.6190   -3.1473   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9932   -0.9709   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1780    0.6990   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 33  3  1  0
 18 12  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  1
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 11 50  1  0
 13 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  6
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  6
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  6
 27 68  1  0
 28 69  1  1
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  6
 36 78  1  0
 36 79  1  0
M  END


  Mrv1652307012119523D          

 79 80  0  0  0  0            999 V2000
   -3.6190   -3.1473   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -2.1290   -0.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -1.3295    0.6525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2080   -1.2232    1.1525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4555   -2.5364    1.0224 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0170   -2.6147   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -3.5589   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -3.9312   -2.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   -4.2324    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -5.5401   -0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -3.6506    0.8237 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -2.3805    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936   -2.5570    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027   -1.5423    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1741   -1.7603    0.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605   -0.2874    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -0.0416    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -1.0942    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060    1.4348    0.9492 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9425    1.9514   -0.3351 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4874    1.2054   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    1.6417   -0.2159 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6249    2.8169   -0.6401 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4431    3.6307    0.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322    4.9046    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971    2.3071   -1.1820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9159    2.9481   -2.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393    2.7165   -0.2753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1077    2.9159   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    2.0471    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    1.0752    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798    0.9290    2.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    0.0888    0.2110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4846   -0.0143    0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1661    0.0137   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5812   -0.0846   -1.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063    0.1308   -2.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -3.8244    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6674   -2.7985   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -3.7471   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -1.7085    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -0.9128    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -0.4673    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -2.6012    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -3.3445    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -1.8777   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058   -4.9434   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -3.7453   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -3.2117   -2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -4.4218    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416   -3.5741    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160   -1.8668    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9834    0.5526    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -0.9024    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298    1.8253    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676    2.0331    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    3.0149   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316    1.1036   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    1.7290   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421    0.1896   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    1.4022    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    0.7127   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    3.4039   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    5.3884   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    4.9677    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    5.4851    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    1.2489   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    3.9175   -2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    3.7838   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816    2.4546   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900    2.6111   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    3.9994   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518    2.3149    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651    1.5418    3.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036   -0.1108    2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190    1.3427    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    0.2053   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9932   -0.9709   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1780    0.6990   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33  3  1  0  0  0  0
 18 12  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  1  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
 11 50  1  0  0  0  0
 13 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  6  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  6  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  6  0  0  0
 27 68  1  0  0  0  0
 28 69  1  1  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  6  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007533

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C([H])C(N([H])C(=O)\C(=C([H])/C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H42N2O7/c1-16-10-20-13-21(15-22(31)14-20)30-27(33)17(2)8-7-9-23(35-5)26(37-28(29)34)19(4)12-18(3)25(32)24(11-16)36-6/h8,12-16,18,23-26,31-32H,7,9-11H2,1-6H3,(H2,29,34)(H,30,33)/b17-8-,19-12-/t16-,18+,23+,24+,25-,26+/m1/s1

> <INCHI_KEY>
HUXWGTSMSXMDBH-HGHDXDANSA-N

> <FORMULA>
C28H42N2O7

> <MOLECULAR_WEIGHT>
518.651

> <EXACT_MASS>
518.2992017

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.909817415010686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,8S,9S,10Z,12S,13R,14S,16R)-13,20-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl carbamate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
4.101179103000001

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.82595182158278

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.318109577584407

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8947836628343023

> <JCHEM_POLAR_SURFACE_AREA>
140.34

> <JCHEM_REFRACTIVITY>
144.48659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,8S,9S,10Z,12S,13R,14S,16R)-13,20-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 80  0  0  0  0  0  0  0  0999 V2000
   -3.6190   -3.1473   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -2.1290   -0.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -1.3295    0.6525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2080   -1.2232    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555   -2.5364    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -2.6147   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -3.5589   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -3.9312   -2.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   -4.2324    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -5.5401   -0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -3.6506    0.8237 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -2.3805    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936   -2.5570    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027   -1.5423    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1741   -1.7603    0.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605   -0.2874    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -0.0416    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -1.0942    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060    1.4348    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425    1.9514   -0.3351 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4874    1.2054   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    1.6417   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    2.8169   -0.6401 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4431    3.6307    0.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322    4.9046    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971    2.3071   -1.1820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9159    2.9481   -2.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393    2.7165   -0.2753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1077    2.9159   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    2.0471    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    1.0752    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798    0.9290    2.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    0.0888    0.2110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4846   -0.0143    0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1661    0.0137   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5812   -0.0846   -1.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063    0.1308   -2.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -3.8244    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6674   -2.7985   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -3.7471   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -1.7085    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -0.9128    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -0.4673    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -2.6012    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -3.3445    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -1.8777   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058   -4.9434   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -3.7453   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -3.2117   -2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -4.4218    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416   -3.5741    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160   -1.8668    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9834    0.5526    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -0.9024    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298    1.8253    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676    2.0331    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    3.0149   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316    1.1036   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    1.7290   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421    0.1896   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    1.4022    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    0.7127   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    3.4039   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    5.3884   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    4.9677    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    5.4851    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    1.2489   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    3.9175   -2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    3.7838   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816    2.4546   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900    2.6111   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317    3.9994   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518    2.3149    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651    1.5418    3.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036   -0.1108    2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190    1.3427    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    0.2053   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9932   -0.9709   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1780    0.6990   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 33  3  1  0
 18 12  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  1
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 11 50  1  0
 13 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  6
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  6
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  6
 27 68  1  0
 28 69  1  1
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  6
 36 78  1  0
 36 79  1  0
M  END

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      -3.619  -3.147  -0.366  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.705  -2.129  -0.465  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.621  -1.329   0.653  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.208  -1.223   1.153  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.456  -2.536   1.022  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.017  -2.615  -0.402  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.848  -3.559  -0.814  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.723  -3.931  -2.284  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.821  -4.232   0.023  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.683  -5.540  -0.023  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.834  -3.651   0.824  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.481  -2.381   0.868  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.894  -2.557   0.902  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.803  -1.542   0.945  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.174  -1.760   0.976  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.261  -0.287   0.956  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.866  -0.042   0.925  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.985  -1.094   0.882  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.606   1.435   0.949  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.942   1.951  -0.335  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.487   1.205  -1.533  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.473   1.642  -0.216  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.625   2.817  -0.640  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.443   3.631   0.465  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.932   4.905   0.349  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.697   2.307  -1.182  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.916   2.948  -2.402  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.839   2.716  -0.275  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.108   2.916  -1.021  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.904   2.047   1.013  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.758   1.075   1.232  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.480   0.929   2.554  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.050   0.089   0.211  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.485  -0.014   0.121  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.166   0.014  -1.083  0.00  0.00           C+0
HETATM   36  N   UNK     0      -6.581  -0.085  -1.172  0.00  0.00           N+0
HETATM   37  O   UNK     0      -4.506   0.131  -2.143  0.00  0.00           O+0
HETATM   38  H   UNK     0      -3.379  -3.824   0.473  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.667  -2.799  -0.274  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.576  -3.747  -1.304  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.338  -1.708   1.418  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.203  -0.913   2.226  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.695  -0.467   0.500  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.384  -2.601   1.739  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.172  -3.345   1.267  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.320  -1.878  -1.153  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.106  -4.943  -2.449  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.270  -3.745  -2.683  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.408  -3.212  -2.806  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.183  -4.422   1.544  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.342  -3.574   0.908  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.716  -1.867   1.805  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.983   0.553   0.991  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.851  -0.902   0.881  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.130   1.825   1.868  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.568   2.033   0.943  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.109   3.015  -0.480  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.732   1.104  -2.347  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.367   1.729  -1.994  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.842   0.190  -1.290  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.217   1.402   0.860  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.199   0.713  -0.762  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.169   3.404  -1.402  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.409   5.388  -0.523  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.021   4.968   0.303  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.524   5.485   1.232  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.605   1.249  -1.378  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.827   3.918  -2.362  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.514   3.784  -0.005  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.082   2.455  -2.053  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.990   2.611  -0.433  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.332   3.999  -1.274  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.252   2.315   1.870  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.965   1.542   3.320  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.504  -0.111   2.893  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.519   1.343   2.467  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.674   0.205  -0.783  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.993  -0.971  -1.536  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.178   0.699  -0.883  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   33   41                                             
CONECT    4    3    5   42   43                                             
CONECT    5    4    6   44   45                                             
CONECT    6    5    7   46                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   47   48   49                                             
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   50                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   51                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   52                                                       
CONECT   16   14   17   53                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   12   54                                                  
CONECT   19   17   20   55   56                                             
CONECT   20   19   21   22   57                                             
CONECT   21   20   58   59   60                                             
CONECT   22   20   23   61   62                                             
CONECT   23   22   24   26   63                                             
CONECT   24   23   25                                                       
CONECT   25   24   64   65   66                                             
CONECT   26   23   27   28   67                                             
CONECT   27   26   68                                                       
CONECT   28   26   29   30   69                                             
CONECT   29   28   70   71   72                                             
CONECT   30   28   31   73                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   74   75   76                                             
CONECT   33   31   34    3   77                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   78   79                                                  
CONECT   37   35                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50   11                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  160    0
END

RDKit          3D

79 80  0  0  0  0  0  0  0  0999 V2000
   -3.6190   -3.1473   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -2.1290   -0.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -1.3295    0.6525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2080   -1.2232    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555   -2.5364    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -2.6147   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -3.5589   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -3.9312   -2.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   -4.2324    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -5.5401   -0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -3.6506    0.8237 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -2.3805    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936   -2.5570    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027   -1.5423    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1741   -1.7603    0.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605   -0.2874    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -0.0416    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -1.0942    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060    1.4348    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425    1.9514   -0.3351 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4874    1.2054   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    1.6417   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    2.8169   -0.6401 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4431    3.6307    0.4648 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

C₂₈H₄₂N₂O₇

Average Mass

518.6510 Da

Monoisotopic Mass

518.29920 Da

IUPAC Name

(4Z,8S,9S,10Z,12S,13R,14S,16R)-13,20-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl carbamate

Traditional Name

(4Z,8S,9S,10Z,12S,13R,14S,16R)-13,20-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl carbamate

CAS Registry Number

Not Available

SMILES

CO[C@H]1CC\C=C(C)/C(=O)NC2=CC(O)=CC(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(C)/[C@@H]1OC(N)=O)=C2

InChI Identifier

InChI=1S/C28H42N2O7/c1-16-10-20-13-21(15-22(31)14-20)30-27(33)17(2)8-7-9-23(35-5)26(37-28(29)34)19(4)12-18(3)25(32)24(11-16)36-6/h8,12-16,18,23-26,31-32H,7,9-11H2,1-6H3,(H2,29,34)(H,30,33)/b17-8-,19-12-/t16-,18+,23+,24+,25-,26+/m1/s1

InChI Key

HUXWGTSMSXMDBH-HGHDXDANSA-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
Streptomyces sp.	NPAtlas	18243703
Streptomyces sp. S6699	Bacteria	KNApSAcK

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	3.32	ALOGPS
logP	4.1	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.32	ChemAxon
pKa (Strongest Basic)	-0.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	140.34 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	144.49 m³·mol⁻¹	ChemAxon
Polarizability	56.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for EH21A2 (NP0007533)

MOL for NP0007533 (EH21A2)

3D MOL for NP0007533 (EH21A2)

3D SDF for NP0007533 (EH21A2)

3D-SDF for NP0007533 (EH21A2)

PDB for NP0007533 (EH21A2)

3D PDB for NP0007533 (EH21A2)

SMILES for NP0007533 (EH21A2)

INCHI for NP0007533 (EH21A2)

Structure for NP0007533 (EH21A2)

3D Structure for NP0007533 (EH21A2)