Np mrd loader

Showing NP-Card for [D‐Asp³,DMAdda5]MC‐LR (NP0008479)

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Record Information
Version2.0
Created at2020-12-09 06:03:33 UTC
Updated at2021-07-15 17:00:32 UTC
NP-MRD IDNP0008479
Secondary Accession NumbersNone
Natural Product Identification
Common Name[D‐Asp³,DMAdda5]MC‐LR
Provided ByNPAtlasNPAtlas Logo
Description [D‐Asp³,DMAdda5]MC‐LR is found in Nostoc sp. UK18. Based on a literature review very few articles have been published on (5R,8S,11R,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008479 ([D‐Asp³,DMAdda5]MC‐LR)


  Mrv1652307012119563D          

139140  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0008479 ([D‐Asp³,DMAdda5]MC‐LR)

     RDKit          3D

139140  0  0  0  0  0  0  0  0999 V2000
   -6.5229   -6.6119   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6344    7.7766   -1.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1759    0.8645    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008479 ([D‐Asp³,DMAdda5]MC‐LR)


  Mrv1652307012119563D          

139140  0  0  0  0            999 V2000
   -6.5229   -6.6119   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008479

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H70N10O12/c1-25(2)21-35-44(65)56-36(46(68)69)24-38(59)52-33(15-12-20-50-47(48)49)43(64)53-32(17-16-26(3)22-27(4)37(58)23-31-13-10-9-11-14-31)28(5)40(61)54-34(45(66)67)18-19-39(60)57(8)30(7)42(63)51-29(6)41(62)55-35/h9-11,13-14,16-17,22,25,27-29,32-37,58H,7,12,15,18-21,23-24H2,1-6,8H3,(H,51,63)(H,52,59)(H,53,64)(H,54,61)(H,55,62)(H,56,65)(H,66,67)(H,68,69)(H4,48,49,50)/b17-16+,26-22+/t27-,28-,29+,32-,33-,34+,35-,36+,37-/m0/s1

> <INCHI_KEY>
FYRAXCGEXQMBHA-RHFXSWBISA-N

> <FORMULA>
C47H70N10O12

> <MOLECULAR_WEIGHT>
967.135

> <EXACT_MASS>
966.517467734

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
103.18108634878725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-2.6255842450494336

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.714320338465266

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0978612786220485

> <JCHEM_PKA_STRONGEST_BASIC>
10.842762925499253

> <JCHEM_POLAR_SURFACE_AREA>
354.14

> <JCHEM_REFRACTIVITY>
253.95600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008479 ([D‐Asp³,DMAdda5]MC‐LR)

     RDKit          3D

139140  0  0  0  0  0  0  0  0999 V2000
   -6.5229   -6.6119   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177   -5.5591    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9419   -4.5739    1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0281   -5.0152    2.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748   -3.1630    0.8897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0135   -2.4806    0.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5255   -3.4371   -1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5021   -1.2905   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7316   -1.6064   -1.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7223    0.0598   -0.4172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4870    0.8689    0.7770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3607    0.4756    1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983    1.3169    3.1236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8874    1.3583    3.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2424    0.9171    4.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0506    0.9292    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265   -0.0648    1.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    1.9710    0.7955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0318    2.6684   -0.4625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4806    4.0632   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889    4.4731    0.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513    4.9446   -1.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    2.6764   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    3.1457    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    4.0964    1.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    2.5122    0.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    1.9183   -0.3734 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2828    2.9920   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    4.1178   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    5.1705   -2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    6.2111   -2.6786 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    7.4324   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344    7.7766   -1.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    8.4396   -2.8831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759    0.8645    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    1.0946    1.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144   -0.3455   -0.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -0.4347   -1.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5766    0.1338   -1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -0.4839   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494   -0.0050   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026    1.2724   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721   -0.7533   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2905   -0.3463   -0.2583 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2374   -1.2851   -0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531   -0.2754    1.2219 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4710   -1.5187    1.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0891    0.1288    1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3422    0.1620    2.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1480    1.2913    3.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3914    1.2902    4.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8450    0.1372    5.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0343   -0.9863    4.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7907   -0.9763    3.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -1.7993   -2.2229 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4849   -1.7958   -3.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -2.8644   -1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -3.3171   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -3.4511   -1.3535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349   -2.7954   -1.2032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6469   -2.9794   -2.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   -3.5840   -3.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169   -2.4462   -2.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -3.3884    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -3.6273   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093   -4.8725   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -5.4447   -1.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677   -5.4561   -0.9751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960   -6.0496   -2.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2988   -6.7617    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3885   -7.3577   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3948   -2.5768    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9349   -2.2901    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2351   -2.7944   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0981   -4.2670   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7058   -3.6956   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1309    0.6217   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7965    1.9402    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2439    1.1850    3.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1092   -0.1238    4.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3805    3.3712   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    1.6353   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1709    1.4818   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    2.5424   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    3.4435   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1030    4.6789   -2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6638    7.5838   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    8.4496   -3.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5787    0.2528   -2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0760   -0.6994   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008479 ([D‐Asp³,DMAdda5]MC‐LR)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.523  -6.612  -0.014  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.718  -5.559   0.016  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.942  -4.574   1.074  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.028  -5.015   2.290  0.00  0.00           O+0
HETATM    5  N   UNK     0      -6.075  -3.163   0.890  0.00  0.00           N+0
HETATM    6  C   UNK     0      -7.013  -2.481   0.060  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.526  -3.437  -1.046  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.502  -1.291  -0.648  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.732  -1.606  -1.637  0.00  0.00           O+0
HETATM   10  N   UNK     0      -6.722   0.060  -0.417  0.00  0.00           N+0
HETATM   11  C   UNK     0      -6.487   0.869   0.777  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.361   0.476   1.911  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.198   1.317   3.124  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.887   1.358   3.810  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.242   0.917   4.193  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.051   0.929   1.092  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.527  -0.065   1.702  0.00  0.00           O+0
HETATM   18  N   UNK     0      -4.155   1.971   0.796  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.032   2.668  -0.463  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.481   4.063  -0.297  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.889   4.473   0.809  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.451   4.945  -1.388  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.531   2.676  -0.810  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.734   3.146   0.335  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.145   4.096   1.048  0.00  0.00           O+0
HETATM   26  N   UNK     0      -0.498   2.512   0.619  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.376   1.918  -0.373  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.283   2.992  -0.907  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.492   4.118  -1.550  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.483   5.170  -2.083  0.00  0.00           C+0
HETATM   31  N   UNK     0       0.681   6.211  -2.679  0.00  0.00           N+0
HETATM   32  C   UNK     0       0.749   7.432  -2.283  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.634   7.777  -1.232  0.00  0.00           N+0
HETATM   34  N   UNK     0      -0.050   8.440  -2.883  0.00  0.00           N+0
HETATM   35  C   UNK     0       1.176   0.865   0.293  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.485   1.095   1.514  0.00  0.00           O+0
HETATM   37  N   UNK     0       1.614  -0.346  -0.297  0.00  0.00           N+0
HETATM   38  C   UNK     0       2.192  -0.435  -1.623  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.577   0.134  -1.604  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.579  -0.484  -1.043  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.949  -0.005  -0.978  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.403   1.272  -1.543  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.872  -0.753  -0.373  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.290  -0.346  -0.258  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.237  -1.285  -0.936  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.653  -0.275   1.222  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.471  -1.519   1.811  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.089   0.129   1.421  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.342   0.162   2.878  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.148   1.291   3.639  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.391   1.290   4.987  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.845   0.137   5.629  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.034  -0.986   4.851  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.791  -0.976   3.513  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.134  -1.799  -2.223  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.485  -1.796  -3.597  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.623  -2.864  -1.345  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.443  -3.317  -0.462  0.00  0.00           O+0
HETATM   59  N   UNK     0       0.347  -3.451  -1.353  0.00  0.00           N+0
HETATM   60  C   UNK     0      -0.935  -2.795  -1.203  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.647  -2.979  -2.475  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.199  -3.584  -3.481  0.00  0.00           O+0
HETATM   63  O   UNK     0      -2.917  -2.446  -2.586  0.00  0.00           O+0
HETATM   64  C   UNK     0      -1.577  -3.388   0.001  0.00  0.00           C+0
HETATM   65  C   UNK     0      -3.061  -3.627  -0.077  0.00  0.00           C+0
HETATM   66  C   UNK     0      -3.409  -4.872  -0.816  0.00  0.00           C+0
HETATM   67  O   UNK     0      -2.383  -5.445  -1.357  0.00  0.00           O+0
HETATM   68  N   UNK     0      -4.668  -5.456  -0.975  0.00  0.00           N+0
HETATM   69  C   UNK     0      -4.996  -6.050  -2.269  0.00  0.00           C+0
HETATM   70  H   UNK     0      -7.299  -6.762   0.681  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.388  -7.358  -0.780  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.395  -2.577   1.447  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.935  -2.290   0.652  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.235  -2.794  -1.642  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.098  -4.267  -0.628  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.706  -3.696  -1.722  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.131   0.622  -1.244  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.797   1.940   0.552  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.463   0.570   1.632  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.288  -0.620   2.153  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.539   2.382   2.864  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.186   2.030   3.291  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.014   1.896   4.827  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.495   0.380   4.113  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.029   1.574   5.061  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.244   1.185   3.827  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.109  -0.124   4.482  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.493   2.278   1.564  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.516   2.140  -1.297  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.206   5.587  -1.556  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.381   3.371  -1.683  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.306   1.635  -1.118  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.192   2.471   1.622  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.171   1.482  -1.215  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.978   2.542  -1.614  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.892   3.443  -0.074  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.197   4.599  -0.824  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.111   3.734  -2.388  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.095   5.545  -1.258  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.103   4.679  -2.836  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.320   8.206  -0.334  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.664   7.584  -1.377  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.115   8.450  -3.935  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.566   9.157  -2.344  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.495  -1.215   0.309  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.579   0.253  -2.278  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.773   1.099  -2.076  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.359  -1.447  -0.582  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.232   1.030  -2.265  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.774   1.954  -0.735  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.634   1.830  -2.102  0.00  0.00           H+0
HETATM  112  H   UNK     0       6.571  -1.714   0.059  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.434   0.680  -0.666  0.00  0.00           H+0
HETATM  114  H   UNK     0       9.718  -1.998  -0.244  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.770  -1.891  -1.748  0.00  0.00           H+0
HETATM  116  H   UNK     0      10.076  -0.699  -1.400  0.00  0.00           H+0
HETATM  117  H   UNK     0       7.993   0.448   1.725  0.00  0.00           H+0
HETATM  118  H   UNK     0       8.240  -2.225   1.143  0.00  0.00           H+0
HETATM  119  H   UNK     0      10.788  -0.603   0.968  0.00  0.00           H+0
HETATM  120  H   UNK     0      10.273   1.153   0.992  0.00  0.00           H+0
HETATM  121  H   UNK     0       9.800   2.191   3.172  0.00  0.00           H+0
HETATM  122  H   UNK     0      10.251   2.162   5.627  0.00  0.00           H+0
HETATM  123  H   UNK     0      11.048   0.091   6.681  0.00  0.00           H+0
HETATM  124  H   UNK     0      11.385  -1.888   5.331  0.00  0.00           H+0
HETATM  125  H   UNK     0      10.955  -1.882   2.955  0.00  0.00           H+0
HETATM  126  H   UNK     0       3.214  -2.084  -2.441  0.00  0.00           H+0
HETATM  127  H   UNK     0       1.578  -2.793  -4.041  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.481  -1.369  -3.604  0.00  0.00           H+0
HETATM  129  H   UNK     0       2.110  -1.116  -4.240  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.270  -4.511  -1.476  0.00  0.00           H+0
HETATM  131  H   UNK     0      -0.830  -1.701  -1.039  0.00  0.00           H+0
HETATM  132  H   UNK     0      -3.247  -2.115  -3.484  0.00  0.00           H+0
HETATM  133  H   UNK     0      -1.123  -4.378   0.238  0.00  0.00           H+0
HETATM  134  H   UNK     0      -1.309  -2.747   0.881  0.00  0.00           H+0
HETATM  135  H   UNK     0      -3.368  -3.846   0.992  0.00  0.00           H+0
HETATM  136  H   UNK     0      -3.627  -2.750  -0.372  0.00  0.00           H+0
HETATM  137  H   UNK     0      -6.039  -5.822  -2.591  0.00  0.00           H+0
HETATM  138  H   UNK     0      -4.952  -7.159  -2.224  0.00  0.00           H+0
HETATM  139  H   UNK     0      -4.332  -5.754  -3.082  0.00  0.00           H+0
CONECT    1    2   70   71                                                  
CONECT    2    1    3   68                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   72                                                  
CONECT    6    5    7    8   73                                             
CONECT    7    6   74   75   76                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   77                                                  
CONECT   11   10   12   16   78                                             
CONECT   12   11   13   79   80                                             
CONECT   13   12   14   15   81                                             
CONECT   14   13   82   83   84                                             
CONECT   15   13   85   86   87                                             
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   88                                                  
CONECT   19   18   20   23   89                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   90                                                       
CONECT   23   19   24   91   92                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   93                                                  
CONECT   27   26   28   35   94                                             
CONECT   28   27   29   95   96                                             
CONECT   29   28   30   97   98                                             
CONECT   30   29   31   99  100                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32  101  102                                                  
CONECT   34   32  103  104                                                  
CONECT   35   27   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38  105                                                  
CONECT   38   37   39   55  106                                             
CONECT   39   38   40  107                                                  
CONECT   40   39   41  108                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41  109  110  111                                             
CONECT   43   41   44  112                                                  
CONECT   44   43   45   46  113                                             
CONECT   45   44  114  115  116                                             
CONECT   46   44   47   48  117                                             
CONECT   47   46  118                                                       
CONECT   48   46   49  119  120                                             
CONECT   49   48   50   54                                                  
CONECT   50   49   51  121                                                  
CONECT   51   50   52  122                                                  
CONECT   52   51   53  123                                                  
CONECT   53   52   54  124                                                  
CONECT   54   53   49  125                                                  
CONECT   55   38   56   57  126                                             
CONECT   56   55  127  128  129                                             
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60  130                                                  
CONECT   60   59   61   64  131                                             
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61  132                                                       
CONECT   64   60   65  133  134                                             
CONECT   65   64   66  135  136                                             
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69    2                                                  
CONECT   69   68  137  138  139                                             
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    7                                                            
CONECT   75    7                                                            
CONECT   76    7                                                            
CONECT   77   10                                                            
CONECT   78   11                                                            
CONECT   79   12                                                            
CONECT   80   12                                                            
CONECT   81   13                                                            
CONECT   82   14                                                            
CONECT   83   14                                                            
CONECT   84   14                                                            
CONECT   85   15                                                            
CONECT   86   15                                                            
CONECT   87   15                                                            
CONECT   88   18                                                            
CONECT   89   19                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   23                                                            
CONECT   93   26                                                            
CONECT   94   27                                                            
CONECT   95   28                                                            
CONECT   96   28                                                            
CONECT   97   29                                                            
CONECT   98   29                                                            
CONECT   99   30                                                            
CONECT  100   30                                                            
CONECT  101   33                                                            
CONECT  102   33                                                            
CONECT  103   34                                                            
CONECT  104   34                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   42                                                            
CONECT  110   42                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   44                                                            
CONECT  114   45                                                            
CONECT  115   45                                                            
CONECT  116   45                                                            
CONECT  117   46                                                            
CONECT  118   47                                                            
CONECT  119   48                                                            
CONECT  120   48                                                            
CONECT  121   50                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   53                                                            
CONECT  125   54                                                            
CONECT  126   55                                                            
CONECT  127   56                                                            
CONECT  128   56                                                            
CONECT  129   56                                                            
CONECT  130   59                                                            
CONECT  131   60                                                            
CONECT  132   63                                                            
CONECT  133   64                                                            
CONECT  134   64                                                            
CONECT  135   65                                                            
CONECT  136   65                                                            
CONECT  137   69                                                            
CONECT  138   69                                                            
CONECT  139   69                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  280    0
END
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3D PDB for NP0008479 ([D‐Asp³,DMAdda5]MC‐LR)

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SMILES for NP0008479 ([D‐Asp³,DMAdda5]MC‐LR)
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0008479 ([D‐Asp³,DMAdda5]MC‐LR)
InChI=1S/C47H70N10O12/c1-25(2)21-35-44(65)56-36(46(68)69)24-38(59)52-33(15-12-20-50-47(48)49)43(64)53-32(17-16-26(3)22-27(4)37(58)23-31-13-10-9-11-14-31)28(5)40(61)54-34(45(66)67)18-19-39(60)57(8)30(7)42(63)51-29(6)41(62)55-35/h9-11,13-14,16-17,22,25,27-29,32-37,58H,7,12,15,18-21,23-24H2,1-6,8H3,(H,51,63)(H,52,59)(H,53,64)(H,54,61)(H,55,62)(H,56,65)(H,66,67)(H,68,69)(H4,48,49,50)/b17-16+,26-22+/t27-,28-,29+,32-,33-,34+,35-,36+,37-/m0/s1
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Synonyms
ValueSource
(5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylateGenerator
Chemical FormulaC47H70N10O12
Average Mass967.1350 Da
Monoisotopic Mass966.51747 Da
IUPAC Name(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
Traditional Name(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC1=O)C(O)=O)\C=C\C(\C)=C\[C@H](C)[C@@H](O)CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C47H70N10O12/c1-25(2)21-35-44(65)56-36(46(68)69)24-38(59)52-33(15-12-20-50-47(48)49)43(64)53-32(17-16-26(3)22-27(4)37(58)23-31-13-10-9-11-14-31)28(5)40(61)54-34(45(66)67)18-19-39(60)57(8)30(7)42(63)51-29(6)41(62)55-35/h9-11,13-14,16-17,22,25,27-29,32-37,58H,7,12,15,18-21,23-24H2,1-6,8H3,(H,51,63)(H,52,59)(H,53,64)(H,54,61)(H,55,62)(H,56,65)(H,66,67)(H,68,69)(H4,48,49,50)/b17-16+,26-22+/t27-,28-,29+,32-,33-,34+,35-,36+,37-/m0/s1
InChI KeyFYRAXCGEXQMBHA-RHFXSWBISA-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
Nostoc sp. UK18NPAtlas
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
logP0.62ALOGPS
logP-2.6ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)3.1ChemAxon
pKa (Strongest Basic)10.84ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area354.14 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity253.96 m³·mol⁻¹ChemAxon
Polarizability103.18 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA028707  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146684737  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References