Np mrd loader

Showing NP-Card for Cordyheptapeptide B (NP0007290)

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Record Information
Version2.0
Created at2020-12-09 04:07:42 UTC
Updated at2021-07-15 16:57:11 UTC
NP-MRD IDNP0007290
Secondary Accession NumbersNone
Natural Product Identification
Common NameCordyheptapeptide B
Provided ByNPAtlasNPAtlas Logo
Description Cordyheptapeptide B is found in Cordyceps. Cordyheptapeptide B was first documented in 2007 (PMID: 17887724). Based on a literature review very few articles have been published on Cordyheptapepitde B.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0007290 (Cordyheptapeptide B)


  Mrv1652307012119503D          

128132  0  0  0  0            999 V2000
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   -3.5227    2.4357    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418    2.9596    0.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0007290 (Cordyheptapeptide B)

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
   -1.1432    4.0231   -3.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    3.3145   -2.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008    3.5201   -1.6647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7963    4.9907   -1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    2.7468   -0.3651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3759    3.1019    0.5245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    2.4357    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418    2.9596    0.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498    1.1995    1.6513 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5301    1.2862    2.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0007290 (Cordyheptapeptide B)


  Mrv1652307012119503D          

128132  0  0  0  0            999 V2000
   -1.1432    4.0231   -3.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    3.3145   -2.7347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6008    3.5201   -1.6647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7963    4.9907   -1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    2.7468   -0.3651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3759    3.1019    0.5245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    2.4357    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418    2.9596    0.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498    1.1995    1.6513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5065    1.4927    2.9775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8138    2.0997    2.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9181    1.2910    2.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1425    1.8381    2.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3416    3.1953    2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2362    3.9976    2.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957    3.4613    2.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    0.4799    2.0556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    1.2862    2.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537   -0.9066    1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -1.5191    3.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -1.7912    0.7851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5549   -1.4716   -0.1801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5715   -2.4140   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393   -3.5450   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031   -4.4739   -2.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535   -4.2185   -3.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -3.1005   -3.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -2.1767   -2.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307   -3.1690    1.2133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -4.1156    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699   -5.3302    1.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -3.7161    1.5910 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7159   -4.4964    0.7968 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -5.9574    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437   -3.9934   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -4.6819   -0.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -2.6586   -0.7432 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5151   -2.7338   -1.9560 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5015   -3.1598   -3.0231 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6918   -2.3083   -2.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6371   -2.0919   -1.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -1.4640   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462   -1.1359   -0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   -1.2336    1.0513 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3888   -1.7752    1.8990 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7245   -1.2094    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386   -1.8672    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -1.3893    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190   -0.1978    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402    0.4706    1.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900   -0.0256    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    0.0452    1.4970 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    0.0547    2.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    1.2635    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356    2.3319    1.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213    1.6110   -0.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7197    1.6767   -1.6458 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8409    2.6174   -1.7737 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9239    2.3824   -0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    2.4272   -3.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    2.9508   -0.2856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    3.2315    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579    4.0014    1.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    5.0235   -4.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    3.3924   -4.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    4.2586   -3.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    3.7762   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    2.2454   -3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    3.1589   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848    5.2349   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174    5.6287   -2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2203    4.0778    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    0.6050    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705    2.0948    3.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147    0.5066    3.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8133    0.2018    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0189    1.2209    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3187    3.6387    2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3158    5.0856    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425    4.1377    2.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    1.2473    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5032   -1.7844    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153   -0.4687   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005   -1.6146    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -3.7919   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -5.3475   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170   -4.9676   -4.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0007290

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)C([H])([H])N(C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]1([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H65N7O7/c1-8-33(4)43-45(59)51-37(27-32(2)3)46(60)55(7)41(30-36-23-16-11-17-24-36)49(63)56-26-18-25-39(56)48(62)53(5)31-42(57)50-38(28-34-19-12-9-13-20-34)47(61)54(6)40(44(58)52-43)29-35-21-14-10-15-22-35/h9-17,19-24,32-33,37-41,43H,8,18,25-31H2,1-7H3,(H,50,57)(H,51,59)(H,52,58)/t33-,37-,38-,39-,40-,41+,43-/m0/s1

> <INCHI_KEY>
UVPLWQIDJSLMEL-JXSFLUKESA-N

> <FORMULA>
C49H65N7O7

> <MOLECULAR_WEIGHT>
864.101

> <EXACT_MASS>
863.494547461

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
93.6358524873615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,9S,12S,15S,18R,23aS)-6,9,18-tribenzyl-12-[(2S)-butan-2-yl]-2,8,17-trimethyl-15-(2-methylpropyl)-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.174449696666665

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.404479306362472

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.94665711273064

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8979701163596387

> <JCHEM_POLAR_SURFACE_AREA>
168.54

> <JCHEM_REFRACTIVITY>
240.09430000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,9S,12S,15S,18R,23aS)-6,9,18-tribenzyl-12-[(2S)-butan-2-yl]-2,8,17-trimethyl-15-(2-methylpropyl)-dodecahydro-3H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0007290 (Cordyheptapeptide B)

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
   -1.1432    4.0231   -3.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    3.3145   -2.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008    3.5201   -1.6647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7963    4.9907   -1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    2.7468   -0.3651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3759    3.1019    0.5245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    2.4357    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418    2.9596    0.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498    1.1995    1.6513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5065    1.4927    2.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138    2.0997    2.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9181    1.2910    2.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1425    1.8381    2.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3416    3.1953    2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2362    3.9976    2.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957    3.4613    2.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    0.4799    2.0556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    1.2862    2.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537   -0.9066    1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -1.5191    3.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -1.7912    0.7851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5549   -1.4716   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0007290 (Cordyheptapeptide B)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.143   4.023  -3.982  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.591   3.314  -2.735  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.601   3.520  -1.665  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.796   4.991  -1.392  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.284   2.747  -0.365  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.376   3.102   0.525  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.523   2.436   0.882  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.642   2.960   0.492  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.750   1.200   1.651  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.506   1.493   2.978  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.814   2.100   2.755  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.918   1.291   2.535  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.143   1.838   2.344  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.342   3.195   2.361  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.236   3.998   2.582  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.996   3.461   2.775  0.00  0.00           C+0
HETATM   17  N   UNK     0      -2.580   0.480   2.056  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.530   1.286   2.674  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.354  -0.907   1.964  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.008  -1.519   3.068  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.449  -1.791   0.785  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.555  -1.472  -0.180  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.571  -2.414  -1.329  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.339  -3.545  -1.253  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.403  -4.474  -2.279  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.654  -4.218  -3.405  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.885  -3.100  -3.500  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.829  -2.177  -2.465  0.00  0.00           C+0
HETATM   29  N   UNK     0      -2.631  -3.169   1.213  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.591  -4.116   1.287  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.870  -5.330   1.091  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.169  -3.716   1.591  0.00  0.00           C+0
HETATM   33  N   UNK     0       0.716  -4.496   0.797  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.670  -5.957   0.956  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.644  -3.993  -0.134  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.675  -4.682  -0.446  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.406  -2.659  -0.743  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.515  -2.734  -1.956  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.502  -3.160  -3.023  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.692  -2.308  -2.707  0.00  0.00           C+0
HETATM   41  N   UNK     0       2.637  -2.092  -1.252  0.00  0.00           N+0
HETATM   42  C   UNK     0       3.560  -1.464  -0.348  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.646  -1.136  -0.883  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.261  -1.234   1.051  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.389  -1.775   1.899  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.724  -1.209   1.639  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.639  -1.867   0.795  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.876  -1.389   0.507  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.319  -0.198   1.041  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.440   0.471   1.876  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.190  -0.026   2.159  0.00  0.00           C+0
HETATM   52  N   UNK     0       2.814   0.045   1.497  0.00  0.00           N+0
HETATM   53  C   UNK     0       2.546   0.055   2.966  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.587   1.264   0.859  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.036   2.332   1.482  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.921   1.611  -0.411  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.720   1.677  -1.646  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.841   2.617  -1.774  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.924   2.382  -0.767  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.423   2.427  -3.197  0.00  0.00           C+0
HETATM   61  N   UNK     0       1.292   2.951  -0.286  0.00  0.00           N+0
HETATM   62  C   UNK     0       0.009   3.232   0.187  0.00  0.00           C+0
HETATM   63  O   UNK     0      -0.058   4.001   1.220  0.00  0.00           O+0
HETATM   64  H   UNK     0      -0.634   5.024  -4.098  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.035   3.392  -4.880  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.221   4.259  -3.880  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.402   3.776  -2.477  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.514   2.245  -3.013  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.581   3.159  -2.076  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.285   5.235  -0.438  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.517   5.629  -2.227  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.888   5.207  -1.188  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.258   1.667  -0.601  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.220   4.078   0.951  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.498   0.605   1.087  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.870   2.095   3.655  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.615   0.507   3.464  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.813   0.202   2.512  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.019   1.221   2.170  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.319   3.639   2.209  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.316   5.086   2.609  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.143   4.138   2.947  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.571   1.247   2.172  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.800   2.353   2.782  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.479   0.914   3.740  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.503  -1.784   0.189  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.415  -0.469  -0.653  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.500  -1.615   0.344  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.959  -3.792  -0.388  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.006  -5.348  -2.199  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.717  -4.968  -4.210  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.311  -2.955  -4.424  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.206  -1.279  -2.565  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.590  -3.482   1.493  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.018  -4.015   2.665  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.035  -2.639   1.560  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.089  -6.387   0.122  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.713  -6.363   0.875  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.321  -6.240   1.963  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.942  -1.932  -0.019  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.293  -3.456  -1.885  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.103  -1.726  -2.168  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.706  -4.248  -2.902  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.139  -3.006  -4.047  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.602  -2.924  -2.970  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.770  -1.378  -3.265  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.416  -2.012   1.310  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.231  -1.691   2.989  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.468  -2.886   1.713  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.322  -2.811   0.373  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.545  -1.952  -0.161  0.00  0.00           H+0
HETATM  112  H   UNK     0       9.295   0.187   0.818  0.00  0.00           H+0
HETATM  113  H   UNK     0       7.811   1.412   2.288  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.562   0.542   2.815  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.597   0.566   3.224  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.369  -0.990   3.330  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.319   0.581   3.522  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.018   0.917  -0.536  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.958   1.997  -2.464  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.066   0.689  -2.058  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.520   3.693  -1.790  0.00  0.00           H+0
HETATM  122  H   UNK     0       5.904   2.273  -1.350  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.859   1.437  -0.207  0.00  0.00           H+0
HETATM  124  H   UNK     0       5.042   3.235  -0.052  0.00  0.00           H+0
HETATM  125  H   UNK     0       3.561   2.485  -3.898  0.00  0.00           H+0
HETATM  126  H   UNK     0       4.972   1.466  -3.267  0.00  0.00           H+0
HETATM  127  H   UNK     0       5.092   3.288  -3.370  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.920   3.730  -0.581  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3   67   68                                             
CONECT    3    2    4    5   69                                             
CONECT    4    3   70   71   72                                             
CONECT    5    3    6   62   73                                             
CONECT    6    5    7   74                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17   75                                             
CONECT   10    9   11   76   77                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   78                                                  
CONECT   13   12   14   79                                                  
CONECT   14   13   15   80                                                  
CONECT   15   14   16   81                                                  
CONECT   16   15   11   82                                                  
CONECT   17    9   18   19                                                  
CONECT   18   17   83   84   85                                             
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   29   86                                             
CONECT   22   21   23   87   88                                             
CONECT   23   22   24   28                                                  
CONECT   24   23   25   89                                                  
CONECT   25   24   26   90                                                  
CONECT   26   25   27   91                                                  
CONECT   27   26   28   92                                                  
CONECT   28   27   23   93                                                  
CONECT   29   21   30   94                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   95   96                                             
CONECT   33   32   34   35                                                  
CONECT   34   33   97   98   99                                             
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41  100                                             
CONECT   38   37   39  101  102                                             
CONECT   39   38   40  103  104                                             
CONECT   40   39   41  105  106                                             
CONECT   41   40   42   37                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   52  107                                             
CONECT   45   44   46  108  109                                             
CONECT   46   45   47   51                                                  
CONECT   47   46   48  110                                                  
CONECT   48   47   49  111                                                  
CONECT   49   48   50  112                                                  
CONECT   50   49   51  113                                                  
CONECT   51   50   46  114                                                  
CONECT   52   44   53   54                                                  
CONECT   53   52  115  116  117                                             
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   61  118                                             
CONECT   57   56   58  119  120                                             
CONECT   58   57   59   60  121                                             
CONECT   59   58  122  123  124                                             
CONECT   60   58  125  126  127                                             
CONECT   61   56   62  128                                                  
CONECT   62   61   63    5                                                  
CONECT   63   62                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    2                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   10                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   14                                                            
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   18                                                            
CONECT   84   18                                                            
CONECT   85   18                                                            
CONECT   86   21                                                            
CONECT   87   22                                                            
CONECT   88   22                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   34                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   38                                                            
CONECT  103   39                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   40                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   53                                                            
CONECT  116   53                                                            
CONECT  117   53                                                            
CONECT  118   56                                                            
CONECT  119   57                                                            
CONECT  120   57                                                            
CONECT  121   58                                                            
CONECT  122   59                                                            
CONECT  123   59                                                            
CONECT  124   59                                                            
CONECT  125   60                                                            
CONECT  126   60                                                            
CONECT  127   60                                                            
CONECT  128   61                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  264    0
END
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3D PDB for NP0007290 (Cordyheptapeptide B)

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SMILES for NP0007290 (Cordyheptapeptide B)
[H]N1C(=O)C([H])([H])N(C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]1([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H]
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INCHI for NP0007290 (Cordyheptapeptide B)
InChI=1S/C49H65N7O7/c1-8-33(4)43-45(59)51-37(27-32(2)3)46(60)55(7)41(30-36-23-16-11-17-24-36)49(63)56-26-18-25-39(56)48(62)53(5)31-42(57)50-38(28-34-19-12-9-13-20-34)47(61)54(6)40(44(58)52-43)29-35-21-14-10-15-22-35/h9-17,19-24,32-33,37-41,43H,8,18,25-31H2,1-7H3,(H,50,57)(H,51,59)(H,52,58)/t33-,37-,38-,39-,40-,41+,43-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC49H65N7O7
Average Mass864.1010 Da
Monoisotopic Mass863.49455 Da
IUPAC Name(6S,9S,12S,15S,18R,23aS)-6,9,18-tribenzyl-12-[(2S)-butan-2-yl]-2,8,17-trimethyl-15-(2-methylpropyl)-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone
Traditional Name(6S,9S,12S,15S,18R,23aS)-6,9,18-tribenzyl-12-[(2S)-butan-2-yl]-2,8,17-trimethyl-15-(2-methylpropyl)-dodecahydro-3H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC(C)C)NC1=O
InChI Identifier
InChI=1S/C49H65N7O7/c1-8-33(4)43-45(59)51-37(27-32(2)3)46(60)55(7)41(30-36-23-16-11-17-24-36)49(63)56-26-18-25-39(56)48(62)53(5)31-42(57)50-38(28-34-19-12-9-13-20-34)47(61)54(6)40(44(58)52-43)29-35-21-14-10-15-22-35/h9-17,19-24,32-33,37-41,43H,8,18,25-31H2,1-7H3,(H,50,57)(H,51,59)(H,52,58)/t33-,37-,38-,39-,40-,41+,43-/m0/s1
InChI KeyUVPLWQIDJSLMEL-JXSFLUKESA-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
CordycepsNPAtlas
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
logP4.42ALOGPS
logP4.17ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)11.95ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area168.54 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity240.09 m³·mol⁻¹ChemAxon
Polarizability93.64 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA002379  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78436515  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23657444  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Isaka M, Srisanoh U, Lartpornmatulee N, Boonruangprapa T: ES-242 derivatives and cycloheptapeptides from Cordyceps sp. strains BCC 16173 and BCC 16176. J Nat Prod. 2007 Oct;70(10):1601-4. doi: 10.1021/np070357h. Epub 2007 Sep 22. [PubMed:17887724  ]