Np mrd loader

Showing NP-Card for [D-Asp3]MC-ER (NP0020835)

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Record Information
Version2.0
Created at2021-01-06 06:11:13 UTC
Updated at2021-07-15 17:34:43 UTC
NP-MRD IDNP0020835
Secondary Accession NumbersNone
Natural Product Identification
Common Name[D-Asp3]MC-ER
Provided ByNPAtlasNPAtlas Logo
Description [D-Asp3]MC-ER is found in Planktothrix prolifica and Planktothrix prolifica NIVA-CYA 544. Based on a literature review very few articles have been published on (5R,8S,11R,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-8-(2-carboxyethyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-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 NP0020835 ([D-Asp3]MC-ER)


  Mrv1652307042107543D          

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M  END
Download

3D MOL for NP0020835 ([D-Asp3]MC-ER)

     RDKit          3D

139140  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0020835 ([D-Asp3]MC-ER)


  Mrv1652307042107543D          

139140  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0020835

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H68N10O14/c1-25(22-26(2)36(71-7)23-30-12-9-8-10-13-30)15-16-31-27(3)40(62)55-34(45(67)68)17-19-38(59)57(6)29(5)42(64)51-28(4)41(63)54-33(18-20-39(60)61)44(66)56-35(46(69)70)24-37(58)52-32(43(65)53-31)14-11-21-50-47(48)49/h8-10,12-13,15-16,22,26-28,31-36H,5,11,14,17-21,23-24H2,1-4,6-7H3,(H,51,64)(H,52,58)(H,53,65)(H,54,63)(H,55,62)(H,56,66)(H,60,61)(H,67,68)(H,69,70)(H4,48,49,50)/b16-15+,25-22+/t26-,27-,28+,31-,32-,33-,34+,35+,36-/m0/s1

> <INCHI_KEY>
AHXOFCOHTAKFKX-KAXOOBBASA-N

> <FORMULA>
C47H68N10O14

> <MOLECULAR_WEIGHT>
997.117

> <EXACT_MASS>
996.49164691

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
103.38846186647027

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-3.57795278079021

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4042861035180434

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8946892275228335

> <JCHEM_PKA_STRONGEST_BASIC>
10.838917917907317

> <JCHEM_POLAR_SURFACE_AREA>
380.44

> <JCHEM_REFRACTIVITY>
255.82400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-8-(2-carboxyethyl)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-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 NP0020835 ([D-Asp3]MC-ER)

     RDKit          3D

139140  0  0  0  0  0  0  0  0999 V2000
   -3.3946   -5.8245    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097   -4.7207   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200   -3.4166    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -3.3486    0.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -2.3093    0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6956   -2.2783    0.2378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4232   -3.2693   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2261   -0.9082   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8680   -0.7106   -1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0914    0.1925    0.8370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3537    0.2429    2.2576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6567   -0.3793    2.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9275   -0.3230    4.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9699    1.0806    4.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9349    1.7614    4.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1854    1.7221    4.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   -0.3322    2.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606   -1.4337    3.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316    0.3207    3.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298    1.7399    3.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2401    2.1360    4.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    1.2798    5.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912    3.4630    4.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777    2.1610    2.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687    1.8544    2.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    1.1953    3.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293    2.3275    1.5037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    2.7591    0.1335 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4644    3.7200   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    4.2191   -1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    5.1882   -2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    5.6751   -3.4356 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    6.5271   -3.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    7.0455   -5.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    6.9777   -3.0915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    1.6085   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    1.6244   -1.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.5398   -1.0807 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.4696   -1.7736 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3022   -0.3419   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    0.1868   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771   -0.4960   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -1.8927    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882    0.1089    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572   -0.2285    0.7040 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9894    0.0939   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3426   -1.5307    1.2129 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8128   -1.3288    1.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095   -0.3768    2.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4435   -0.8348    4.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577   -0.0102    5.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274    1.3030    5.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.7841    3.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1756    0.9344    2.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4840   -2.4888    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850   -3.7710    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -0.2923   -3.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3704   -0.4688   -3.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    0.3778   -3.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    1.5378   -4.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -0.1683   -4.4281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -0.8611   -3.5993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4655   -0.2915   -3.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    0.6135   -4.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296   -0.8122   -3.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -2.3368   -4.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282   -3.1697   -2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023   -3.9343   -2.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734   -3.8108   -3.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -4.8359   -1.8202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962   -5.9265   -2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355   -6.7846   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -5.7999    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   -1.3922   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030   -2.6195    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2968   -4.2833   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2091   -3.1123   -1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5150   -3.0189   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7579    1.1009    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4162    1.3192    2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4751    0.2346    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8083   -1.3994    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2182   -0.8612    4.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9392   -0.7773    4.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5019    2.4307    4.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390   -0.2546    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    2.3213    2.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308    3.8700    5.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    3.2267    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    1.5592    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    2.3630    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    3.3793    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436    4.6264    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    3.3898   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    4.7830   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829    3.3733   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    4.7786   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    6.0690   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    6.3733   -6.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    8.0154   -5.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    7.7818   -2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    6.4651   -3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452   -0.4333   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    1.4612   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -1.3600   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    1.2329   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014   -2.0222    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -2.6219   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -2.0353    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    1.2043   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    0.5465    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5925    0.9321   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5330   -0.7977   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100    0.3985   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190   -1.9599    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0792   -2.3334    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4570   -0.9177    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1548   -1.8742    4.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1673   -0.4088    6.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8413    1.9716    6.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4835    2.8180    3.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.3808    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3170   -4.4191   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1877   -3.9022    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8762   -4.1409    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5624    0.3685   -4.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6027   -5.4848   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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M  END
Download

PDB for NP0020835 ([D-Asp3]MC-ER)

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      -3.395  -5.824   0.234  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.610  -4.721  -0.460  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.420  -3.417   0.202  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.372  -3.349   0.945  0.00  0.00           O+0
HETATM    5  N   UNK     0      -4.274  -2.309   0.071  0.00  0.00           N+0
HETATM    6  C   UNK     0      -5.696  -2.278   0.238  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.423  -3.269  -0.681  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.226  -0.908  -0.012  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.868  -0.711  -1.107  0.00  0.00           O+0
HETATM   10  N   UNK     0      -6.091   0.193   0.837  0.00  0.00           N+0
HETATM   11  C   UNK     0      -6.354   0.243   2.258  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.657  -0.379   2.637  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.928  -0.323   4.107  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.970   1.081   4.619  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.935   1.761   4.841  0.00  0.00           O+0
HETATM   16  O   UNK     0      -9.185   1.722   4.884  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.195  -0.332   2.988  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.261  -1.434   3.631  0.00  0.00           O+0
HETATM   19  N   UNK     0      -3.932   0.321   3.011  0.00  0.00           N+0
HETATM   20  C   UNK     0      -3.730   1.740   3.139  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.240   2.136   4.468  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.051   1.280   5.349  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.991   3.463   4.732  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.778   2.161   2.014  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.369   1.854   2.356  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.120   1.195   3.372  0.00  0.00           O+0
HETATM   27  N   UNK     0      -0.329   2.328   1.504  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.583   2.759   0.134  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.464   3.720  -0.303  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.254   4.219  -1.696  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.356   5.188  -2.105  0.00  0.00           C+0
HETATM   32  N   UNK     0       1.201   5.675  -3.436  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.030   6.527  -3.910  0.00  0.00           C+0
HETATM   34  N   UNK     0       1.931   7.045  -5.219  0.00  0.00           N+0
HETATM   35  N   UNK     0       3.096   6.978  -3.091  0.00  0.00           N+0
HETATM   36  C   UNK     0      -0.823   1.609  -0.765  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.989   1.624  -1.332  0.00  0.00           O+0
HETATM   38  N   UNK     0      -0.001   0.540  -1.081  0.00  0.00           N+0
HETATM   39  C   UNK     0       1.254   0.470  -1.774  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.302  -0.342  -1.089  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.445   0.187  -0.807  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.577  -0.496  -0.137  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.382  -1.893   0.274  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.688   0.109   0.102  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.957  -0.229   0.704  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.989   0.094  -0.458  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.343  -1.531   1.213  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.813  -1.329   1.796  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.809  -0.377   2.907  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.444  -0.835   4.189  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.458  -0.010   5.275  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.827   1.303   5.178  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.191   1.784   3.939  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.176   0.934   2.825  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.484  -2.489   0.218  0.00  0.00           O+0
HETATM   56  C   UNK     0       7.185  -3.771   0.583  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.036  -0.292  -3.102  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.370  -0.469  -3.811  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.076   0.378  -3.991  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.370   1.538  -4.408  0.00  0.00           O+0
HETATM   61  N   UNK     0      -1.161  -0.168  -4.428  0.00  0.00           N+0
HETATM   62  C   UNK     0      -2.110  -0.861  -3.599  0.00  0.00           C+0
HETATM   63  C   UNK     0      -3.466  -0.292  -3.856  0.00  0.00           C+0
HETATM   64  O   UNK     0      -3.647   0.614  -4.681  0.00  0.00           O+0
HETATM   65  O   UNK     0      -4.530  -0.812  -3.133  0.00  0.00           O+0
HETATM   66  C   UNK     0      -2.140  -2.337  -4.001  0.00  0.00           C+0
HETATM   67  C   UNK     0      -2.328  -3.170  -2.771  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.602  -3.934  -2.857  0.00  0.00           C+0
HETATM   69  O   UNK     0      -4.373  -3.811  -3.862  0.00  0.00           O+0
HETATM   70  N   UNK     0      -4.012  -4.836  -1.820  0.00  0.00           N+0
HETATM   71  C   UNK     0      -4.896  -5.926  -2.230  0.00  0.00           C+0
HETATM   72  H   UNK     0      -3.535  -6.785  -0.256  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.080  -5.800   1.276  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.793  -1.392  -0.176  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.003  -2.619   1.272  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.297  -4.283  -0.297  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.209  -3.112  -1.735  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.515  -3.019  -0.551  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.758   1.101   0.387  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.416   1.319   2.598  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.475   0.235   2.154  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.808  -1.399   2.270  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.218  -0.861   4.745  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.939  -0.777   4.327  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.502   2.431   4.238  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.039  -0.255   2.930  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.659   2.321   2.959  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.931   3.870   5.658  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.946   3.227   1.757  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.125   1.559   1.139  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.625   2.363   1.872  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.525   3.379   0.223  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.344   4.626   0.366  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.505   3.390  -0.112  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.701   4.783  -1.797  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.283   3.373  -2.398  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.371   4.779  -1.901  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.267   6.069  -1.402  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.123   6.373  -6.005  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.690   8.015  -5.434  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.999   7.782  -2.452  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.001   6.465  -3.155  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.345  -0.433  -0.777  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.599   1.461  -2.041  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.093  -1.360  -0.849  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.590   1.233  -1.091  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.801  -2.022   1.300  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.760  -2.622  -0.447  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.273  -2.035   0.456  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.673   1.204  -0.250  0.00  0.00           H+0
HETATM  111  H   UNK     0       7.221   0.547   1.511  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.592   0.932  -0.160  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.533  -0.798  -0.740  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.410   0.399  -1.374  0.00  0.00           H+0
HETATM  115  H   UNK     0       6.819  -1.960   2.077  0.00  0.00           H+0
HETATM  116  H   UNK     0       9.079  -2.333   2.142  0.00  0.00           H+0
HETATM  117  H   UNK     0       9.457  -0.918   1.002  0.00  0.00           H+0
HETATM  118  H   UNK     0       8.155  -1.874   4.247  0.00  0.00           H+0
HETATM  119  H   UNK     0       8.167  -0.409   6.247  0.00  0.00           H+0
HETATM  120  H   UNK     0       8.841   1.972   6.051  0.00  0.00           H+0
HETATM  121  H   UNK     0       9.483   2.818   3.854  0.00  0.00           H+0
HETATM  122  H   UNK     0       9.484   1.381   1.892  0.00  0.00           H+0
HETATM  123  H   UNK     0       7.317  -4.419  -0.330  0.00  0.00           H+0
HETATM  124  H   UNK     0       6.188  -3.902   0.966  0.00  0.00           H+0
HETATM  125  H   UNK     0       7.876  -4.141   1.394  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.661  -1.316  -2.898  0.00  0.00           H+0
HETATM  127  H   UNK     0       3.210  -0.647  -3.110  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.562   0.369  -4.490  0.00  0.00           H+0
HETATM  129  H   UNK     0       2.300  -1.392  -4.445  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.444  -0.076  -5.451  0.00  0.00           H+0
HETATM  131  H   UNK     0      -1.925  -0.828  -2.530  0.00  0.00           H+0
HETATM  132  H   UNK     0      -5.366  -1.185  -3.545  0.00  0.00           H+0
HETATM  133  H   UNK     0      -2.917  -2.523  -4.774  0.00  0.00           H+0
HETATM  134  H   UNK     0      -1.157  -2.582  -4.496  0.00  0.00           H+0
HETATM  135  H   UNK     0      -1.462  -3.890  -2.689  0.00  0.00           H+0
HETATM  136  H   UNK     0      -2.255  -2.564  -1.831  0.00  0.00           H+0
HETATM  137  H   UNK     0      -4.337  -6.758  -2.681  0.00  0.00           H+0
HETATM  138  H   UNK     0      -5.518  -6.308  -1.422  0.00  0.00           H+0
HETATM  139  H   UNK     0      -5.603  -5.485  -2.984  0.00  0.00           H+0
CONECT    1    2   72   73                                                  
CONECT    2    1    3   70                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   74                                                  
CONECT    6    5    7    8   75                                             
CONECT    7    6   76   77   78                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   79                                                  
CONECT   11   10   12   17   80                                             
CONECT   12   11   13   81   82                                             
CONECT   13   12   14   83   84                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   85                                                       
CONECT   17   11   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   86                                                  
CONECT   20   19   21   24   87                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   88                                                       
CONECT   24   20   25   89   90                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   91                                                  
CONECT   28   27   29   36   92                                             
CONECT   29   28   30   93   94                                             
CONECT   30   29   31   95   96                                             
CONECT   31   30   32   97   98                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   99  100                                                  
CONECT   35   33  101  102                                                  
CONECT   36   28   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39  103                                                  
CONECT   39   38   40   57  104                                             
CONECT   40   39   41  105                                                  
CONECT   41   40   42  106                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42  107  108  109                                             
CONECT   44   42   45  110                                                  
CONECT   45   44   46   47  111                                             
CONECT   46   45  112  113  114                                             
CONECT   47   45   48   55  115                                             
CONECT   48   47   49  116  117                                             
CONECT   49   48   50   54                                                  
CONECT   50   49   51  118                                                  
CONECT   51   50   52  119                                                  
CONECT   52   51   53  120                                                  
CONECT   53   52   54  121                                                  
CONECT   54   53   49  122                                                  
CONECT   55   47   56                                                       
CONECT   56   55  123  124  125                                             
CONECT   57   39   58   59  126                                             
CONECT   58   57  127  128  129                                             
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62  130                                                  
CONECT   62   61   63   66  131                                             
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63  132                                                       
CONECT   66   62   67  133  134                                             
CONECT   67   66   68  135  136                                             
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71    2                                                  
CONECT   71   70  137  138  139                                             
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77    7                                                            
CONECT   78    7                                                            
CONECT   79   10                                                            
CONECT   80   11                                                            
CONECT   81   12                                                            
CONECT   82   12                                                            
CONECT   83   13                                                            
CONECT   84   13                                                            
CONECT   85   16                                                            
CONECT   86   19                                                            
CONECT   87   20                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   24                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   31                                                            
CONECT   99   34                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   35                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   41                                                            
CONECT  107   43                                                            
CONECT  108   43                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   46                                                            
CONECT  114   46                                                            
CONECT  115   47                                                            
CONECT  116   48                                                            
CONECT  117   48                                                            
CONECT  118   50                                                            
CONECT  119   51                                                            
CONECT  120   52                                                            
CONECT  121   53                                                            
CONECT  122   54                                                            
CONECT  123   56                                                            
CONECT  124   56                                                            
CONECT  125   56                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   58                                                            
CONECT  129   58                                                            
CONECT  130   61                                                            
CONECT  131   62                                                            
CONECT  132   65                                                            
CONECT  133   66                                                            
CONECT  134   66                                                            
CONECT  135   67                                                            
CONECT  136   67                                                            
CONECT  137   71                                                            
CONECT  138   71                                                            
CONECT  139   71                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  280    0
END
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3D PDB for NP0020835 ([D-Asp3]MC-ER)

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SMILES for NP0020835 ([D-Asp3]MC-ER)
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([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)C([H])([H])[C@@]([H])(N([H])C1=O)C(=O)O[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])(OC([H])([H])[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]
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INCHI for NP0020835 ([D-Asp3]MC-ER)
InChI=1S/C47H68N10O14/c1-25(22-26(2)36(71-7)23-30-12-9-8-10-13-30)15-16-31-27(3)40(62)55-34(45(67)68)17-19-38(59)57(6)29(5)42(64)51-28(4)41(63)54-33(18-20-39(60)61)44(66)56-35(46(69)70)24-37(58)52-32(43(65)53-31)14-11-21-50-47(48)49/h8-10,12-13,15-16,22,26-28,31-36H,5,11,14,17-21,23-24H2,1-4,6-7H3,(H,51,64)(H,52,58)(H,53,65)(H,54,63)(H,55,62)(H,56,66)(H,60,61)(H,67,68)(H,69,70)(H4,48,49,50)/b16-15+,25-22+/t26-,27-,28+,31-,32-,33-,34+,35+,36-/m0/s1
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Synonyms
ValueSource
(5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-8-(2-carboxyethyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylateGenerator
Chemical FormulaC47H68N10O14
Average Mass997.1170 Da
Monoisotopic Mass996.49165 Da
IUPAC Name(5R,8S,11R,15S,18S,19S,22R)-8-(2-carboxyethyl)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-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)-8-(2-carboxyethyl)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-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
CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C47H68N10O14/c1-25(22-26(2)36(71-7)23-30-12-9-8-10-13-30)15-16-31-27(3)40(62)55-34(45(67)68)17-19-38(59)57(6)29(5)42(64)51-28(4)41(63)54-33(18-20-39(60)61)44(66)56-35(46(69)70)24-37(58)52-32(43(65)53-31)14-11-21-50-47(48)49/h8-10,12-13,15-16,22,26-28,31-36H,5,11,14,17-21,23-24H2,1-4,6-7H3,(H,51,64)(H,52,58)(H,53,65)(H,54,63)(H,55,62)(H,56,66)(H,60,61)(H,67,68)(H,69,70)(H4,48,49,50)/b16-15+,25-22+/t26-,27-,28+,31-,32-,33-,34+,35+,36-/m0/s1
InChI KeyAHXOFCOHTAKFKX-KAXOOBBASA-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
Planktothrix prolificaLOTUS Database
Planktothrix prolifica NIVA-CYA 544NPAtlas
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
logP0.32ALOGPS
logP-3.6ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)2.89ChemAxon
pKa (Strongest Basic)10.84ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area380.44 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity255.82 m³·mol⁻¹ChemAxon
Polarizability103.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA027499  
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 Compound146683812  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References