Np mrd loader

Showing NP-Card for Cyanopeptolin CP999 (NP0018331)

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Record Information
Version2.0
Created at2021-01-06 02:59:10 UTC
Updated at2021-07-15 17:27:55 UTC
NP-MRD IDNP0018331
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyanopeptolin CP999
Provided ByNPAtlasNPAtlas Logo
Description Cyanopeptolin CP999 is found in Nostoc edaphicum and Nostoc edaphicum CCNP1411. Based on a literature review very few articles have been published on Cyanopeptolin CP999.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0018331 (Cyanopeptolin CP999)


  Mrv1652307042107403D          

137141  0  0  0  0            999 V2000
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 71134  1  6  0  0  0
 72135  1  0  0  0  0
 72136  1  0  0  0  0
 72137  1  0  0  0  0
M  END
Download

3D MOL for NP0018331 (Cyanopeptolin CP999)

     RDKit          3D

137141  0  0  0  0  0  0  0  0999 V2000
    9.8841   -2.3599    4.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954   -1.7204    3.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2681   -2.2638    2.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8536   -1.7247    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6310   -0.9110    0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348   -2.1461    0.8389 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073   -1.6482   -0.4403 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1205   -2.7784   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822   -3.8506   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -3.8351   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -4.9815   -1.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3232   -0.3207   -1.4582 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    0.4703   -1.4214 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2923    1.7525   -2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    1.6399   -3.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    3.0198   -1.7350 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670    3.4363   -1.3093 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1652    4.6932   -2.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    5.8072   -1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    6.7056   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    7.7493   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    7.9251   -1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    8.9690   -1.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2099    6.0111   -2.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    3.7566    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709    3.7342    0.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    4.0869    0.8701 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0018331 (Cyanopeptolin CP999)


  Mrv1652307042107403D          

137141  0  0  0  0            999 V2000
    9.8841   -2.3599    4.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954   -1.7204    3.1824 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2681   -2.2638    2.7310 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8536   -1.7247    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6310   -0.9110    0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348   -2.1461    0.8389 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073   -1.6482   -0.4403 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1205   -2.7784   -1.4226 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1822   -3.8506   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9996   -4.9815   -1.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573   -0.8574   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -0.6814    0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -0.3207   -1.4582 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    0.4703   -1.4214 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2923    1.7525   -2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    1.6399   -3.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0018331

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C51H65N7O14/c1-6-10-40(61)52-37(27-42(63)64)46(66)56-44-29(4)72-51(71)43(28(2)3)55-47(67)38(23-17-30-13-18-33(59)19-14-30)57(5)50(70)39(26-31-11-8-7-9-12-31)58-41(62)24-22-35(49(58)69)53-45(65)36(54-48(44)68)25-32-15-20-34(60)21-16-32/h7-9,11-16,18-21,28-29,35-39,41,43-44,59-60,62H,6,10,17,22-27H2,1-5H3,(H,52,61)(H,53,65)(H,54,68)(H,55,67)(H,56,66)(H,63,64)/t29-,35-,36-,37+,38-,39-,41+,43+,44-/m1/s1

> <INCHI_KEY>
GXNUBUNEGQIUHY-UHFFFAOYSA-N

> <FORMULA>
C51H65N7O14

> <MOLECULAR_WEIGHT>
1000.116

> <EXACT_MASS>
999.458949801

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
104.99221741131038

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(5R,8S,11R,12R,15R,18R,21S)-2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-butanamidopropanoic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.155778670666667

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.20063458541004

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.974135128725355

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958289004242045

> <JCHEM_POLAR_SURFACE_AREA>
310.40999999999997

> <JCHEM_REFRACTIVITY>
256.6006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(5R,8S,11R,12R,15R,18R,21S)-2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-butanamidopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0018331 (Cyanopeptolin CP999)

     RDKit          3D

137141  0  0  0  0  0  0  0  0999 V2000
    9.8841   -2.3599    4.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954   -1.7204    3.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2681   -2.2638    2.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8536   -1.7247    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6310   -0.9110    0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348   -2.1461    0.8389 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073   -1.6482   -0.4403 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1205   -2.7784   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822   -3.8506   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -3.8351   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -4.9815   -1.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573   -0.8574   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -0.6814    0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -0.3207   -1.4582 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    0.4703   -1.4214 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2923    1.7525   -2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    1.6399   -3.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    3.0198   -1.7350 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670    3.4363   -1.3093 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1652    4.6932   -2.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    5.8072   -1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    6.7056   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    7.7493   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    7.9251   -1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    8.9690   -1.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021    7.0391   -2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    6.0111   -2.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    3.7566    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709    3.7342    0.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    4.0869    0.8701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    3.8608    0.5102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8492    5.0322    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    4.9993    2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249    3.8054    2.6332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0521    3.3861    3.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    2.7376    1.6325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    2.6622    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    1.8244    1.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963    2.0427    1.1837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8129    1.6833    2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0850    0.9649    2.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1253   -0.4020    2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3354   -1.0720    1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4775   -0.3731    1.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4276    1.0034    1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2468    1.6510    1.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191    1.2850   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    2.1445   -1.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0578    0.0192   -0.6093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308   -0.2471   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594   -1.1081   -0.5940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7567   -2.4303   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -2.9209   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915   -4.2560   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3871   -4.3169   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8409   -5.5284   -2.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3134   -6.7199   -1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7861   -7.9525   -2.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196   -6.6622   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -5.4489   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619   -1.2562    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234   -0.4151    1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -2.1713    0.9499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -2.4754    0.4376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1070   -3.4343   -0.6903 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3065   -3.7319   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -4.7487   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -1.2563    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -0.7280    1.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -0.9140   -1.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -0.3338   -1.9032 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4722   -1.2277   -3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0153   -2.1271    5.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9443   -3.4509    4.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9124    0.6395   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    3.7909   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1732    4.3691   -3.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5752    4.5633    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0018331 (Cyanopeptolin CP999)

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       9.884  -2.360   4.542  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.595  -1.720   3.182  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.268  -2.264   2.731  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.854  -1.725   1.399  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.631  -0.911   0.845  0.00  0.00           O+0
HETATM    6  N   UNK     0       6.635  -2.146   0.839  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.207  -1.648  -0.440  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.120  -2.778  -1.423  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.182  -3.851  -1.055  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.490  -3.835  -0.005  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.000  -4.981  -1.872  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.957  -0.857  -0.311  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.488  -0.681   0.842  0.00  0.00           O+0
HETATM   14  N   UNK     0       4.323  -0.321  -1.458  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.126   0.470  -1.421  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.292   1.753  -2.150  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.885   1.640  -3.282  0.00  0.00           O+0
HETATM   18  N   UNK     0       2.882   3.020  -1.735  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.567   3.436  -1.309  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.165   4.693  -2.081  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.118   5.807  -1.854  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.986   6.706  -0.820  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.884   7.749  -0.635  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.950   7.925  -1.487  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.834   8.969  -1.289  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.102   7.039  -2.528  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.210   6.011  -2.704  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.554   3.757   0.123  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.671   3.734   0.740  0.00  0.00           O+0
HETATM   30  N   UNK     0       0.399   4.087   0.870  0.00  0.00           N+0
HETATM   31  C   UNK     0      -0.957   3.861   0.510  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.849   5.032   0.861  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.212   4.999   2.331  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.125   3.805   2.633  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.052   3.386   3.930  0.00  0.00           O+0
HETATM   36  N   UNK     0      -2.819   2.738   1.633  0.00  0.00           N+0
HETATM   37  C   UNK     0      -1.478   2.662   1.305  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.563   1.824   1.508  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.996   2.043   1.184  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.813   1.683   2.388  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.085   0.965   2.122  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.125  -0.402   2.187  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.335  -1.072   1.966  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.477  -0.373   1.684  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.428   1.003   1.619  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.247   1.651   1.836  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.019   1.285  -0.006  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.995   2.144  -1.077  0.00  0.00           O+0
HETATM   49  N   UNK     0      -4.058   0.019  -0.609  0.00  0.00           N+0
HETATM   50  C   UNK     0      -5.231  -0.247  -1.533  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.159  -1.108  -0.594  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.757  -2.430  -1.014  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.899  -2.921  -0.163  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.391  -4.256  -0.682  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.387  -4.317  -1.632  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.841  -5.528  -2.103  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.313  -6.720  -1.639  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.786  -7.952  -2.127  0.00  0.00           O+0
HETATM   59  C   UNK     0      -5.320  -6.662  -0.690  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.867  -5.449  -0.221  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.362  -1.256   0.639  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.623  -0.415   1.583  0.00  0.00           O+0
HETATM   63  N   UNK     0      -1.363  -2.171   0.950  0.00  0.00           N+0
HETATM   64  C   UNK     0      -0.079  -2.475   0.438  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.107  -3.434  -0.690  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.307  -3.732  -1.166  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.658  -4.749  -0.152  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.793  -1.256   0.195  0.00  0.00           C+0
HETATM   69  O   UNK     0       1.066  -0.728   1.340  0.00  0.00           O+0
HETATM   70  O   UNK     0       1.131  -0.914  -1.015  0.00  0.00           O+0
HETATM   71  C   UNK     0       1.942  -0.334  -1.903  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.472  -1.228  -3.041  0.00  0.00           C+0
HETATM   73  H   UNK     0       9.015  -2.127   5.199  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.944  -3.451   4.437  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.789  -1.871   4.915  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.531  -0.618   3.318  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.373  -1.955   2.453  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.512  -2.040   3.502  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.358  -3.386   2.673  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.034  -2.819   1.349  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.994  -0.905  -0.779  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.157  -3.211  -1.489  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.863  -2.398  -2.453  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.590  -5.063  -2.687  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.744  -0.505  -2.400  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.912   0.640  -0.324  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.616   3.791  -1.726  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.784   2.689  -1.579  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.124   5.003  -1.878  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.173   4.369  -3.153  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.154   6.584  -0.140  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.766   8.447   0.183  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.738   9.882  -1.686  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.954   7.212  -3.177  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.369   5.345  -3.531  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.575   4.563   1.807  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.151   3.571  -0.531  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.725   5.045   0.217  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.262   5.956   0.690  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.313   4.922   2.965  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.692   5.971   2.558  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.137   4.226   2.497  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.408   3.865   4.490  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.643   3.018   0.861  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.023   2.582   3.037  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.205   1.041   3.053  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.275  -1.035   2.401  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.360  -2.154   2.020  0.00  0.00           H+0
HETATM  109  H   UNK     0      -9.434  -0.859   1.510  0.00  0.00           H+0
HETATM  110  H   UNK     0      -9.359   1.551   1.390  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.226   2.744   1.780  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.180  -1.161  -2.058  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.123  -0.205  -0.896  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.242   0.566  -2.306  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.341  -0.983  -1.408  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.958  -3.225  -0.786  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.870  -2.568  -2.090  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.719  -2.240  -0.002  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.534  -3.186   0.879  0.00  0.00           H+0
HETATM  120  H   UNK     0      -6.832  -3.418  -2.029  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.615  -5.601  -2.844  0.00  0.00           H+0
HETATM  122  H   UNK     0      -7.513  -7.936  -2.820  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.873  -7.565  -0.294  0.00  0.00           H+0
HETATM  124  H   UNK     0      -4.078  -5.363   0.534  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.621  -2.806   1.813  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.530  -3.023   1.251  0.00  0.00           H+0
HETATM  127  H   UNK     0      -0.755  -3.132  -1.524  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.002  -2.994  -0.716  0.00  0.00           H+0
HETATM  129  H   UNK     0       1.371  -3.782  -2.275  0.00  0.00           H+0
HETATM  130  H   UNK     0       1.617  -4.713  -0.745  0.00  0.00           H+0
HETATM  131  H   UNK     0      -1.443  -4.476   0.582  0.00  0.00           H+0
HETATM  132  H   UNK     0      -1.161  -5.279  -0.997  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.150  -5.358   0.305  0.00  0.00           H+0
HETATM  134  H   UNK     0       1.324   0.429  -2.492  0.00  0.00           H+0
HETATM  135  H   UNK     0       3.200  -1.971  -2.621  0.00  0.00           H+0
HETATM  136  H   UNK     0       3.014  -0.587  -3.755  0.00  0.00           H+0
HETATM  137  H   UNK     0       1.606  -1.729  -3.518  0.00  0.00           H+0
CONECT    1    2   73   74   75                                             
CONECT    2    1    3   76   77                                             
CONECT    3    2    4   78   79                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   80                                                  
CONECT    7    6    8   12   81                                             
CONECT    8    7    9   82   83                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   84                                                       
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   85                                                  
CONECT   15   14   16   71   86                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   87                                                  
CONECT   19   18   20   28   88                                             
CONECT   20   19   21   89   90                                             
CONECT   21   20   22   27                                                  
CONECT   22   21   23   91                                                  
CONECT   23   22   24   92                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   93                                                       
CONECT   26   24   27   94                                                  
CONECT   27   26   21   95                                                  
CONECT   28   19   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   96                                                  
CONECT   31   30   32   37   97                                             
CONECT   32   31   33   98   99                                             
CONECT   33   32   34  100  101                                             
CONECT   34   33   35   36  102                                             
CONECT   35   34  103                                                       
CONECT   36   34   37   39                                                  
CONECT   37   36   38   31                                                  
CONECT   38   37                                                            
CONECT   39   36   40   47  104                                             
CONECT   40   39   41  105  106                                             
CONECT   41   40   42   46                                                  
CONECT   42   41   43  107                                                  
CONECT   43   42   44  108                                                  
CONECT   44   43   45  109                                                  
CONECT   45   44   46  110                                                  
CONECT   46   45   41  111                                                  
CONECT   47   39   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49  112  113  114                                             
CONECT   51   49   52   61  115                                             
CONECT   52   51   53  116  117                                             
CONECT   53   52   54  118  119                                             
CONECT   54   53   55   60                                                  
CONECT   55   54   56  120                                                  
CONECT   56   55   57  121                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57  122                                                       
CONECT   59   57   60  123                                                  
CONECT   60   59   54  124                                                  
CONECT   61   51   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64  125                                                  
CONECT   64   63   65   68  126                                             
CONECT   65   64   66   67  127                                             
CONECT   66   65  128  129  130                                             
CONECT   67   65  131  132  133                                             
CONECT   68   64   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70   72   15  134                                             
CONECT   72   71  135  136  137                                             
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    2                                                            
CONECT   77    2                                                            
CONECT   78    3                                                            
CONECT   79    3                                                            
CONECT   80    6                                                            
CONECT   81    7                                                            
CONECT   82    8                                                            
CONECT   83    8                                                            
CONECT   84   11                                                            
CONECT   85   14                                                            
CONECT   86   15                                                            
CONECT   87   18                                                            
CONECT   88   19                                                            
CONECT   89   20                                                            
CONECT   90   20                                                            
CONECT   91   22                                                            
CONECT   92   23                                                            
CONECT   93   25                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   32                                                            
CONECT  100   33                                                            
CONECT  101   33                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   40                                                            
CONECT  107   42                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   53                                                            
CONECT  120   55                                                            
CONECT  121   56                                                            
CONECT  122   58                                                            
CONECT  123   59                                                            
CONECT  124   60                                                            
CONECT  125   63                                                            
CONECT  126   64                                                            
CONECT  127   65                                                            
CONECT  128   66                                                            
CONECT  129   66                                                            
CONECT  130   66                                                            
CONECT  131   67                                                            
CONECT  132   67                                                            
CONECT  133   67                                                            
CONECT  134   71                                                            
CONECT  135   72                                                            
CONECT  136   72                                                            
CONECT  137   72                                                            
MASTER        0    0    0    0    0    0    0    0  137    0  282    0
END
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3D PDB for NP0018331 (Cyanopeptolin CP999)

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SMILES for NP0018331 (Cyanopeptolin CP999)
[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]2([H])C(=O)N([C@@]([H])(O[H])C([H])([H])C2([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
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INCHI for NP0018331 (Cyanopeptolin CP999)
InChI=1S/C51H65N7O14/c1-6-10-40(61)52-37(27-42(63)64)46(66)56-44-29(4)72-51(71)43(28(2)3)55-47(67)38(23-17-30-13-18-33(59)19-14-30)57(5)50(70)39(26-31-11-8-7-9-12-31)58-41(62)24-22-35(49(58)69)53-45(65)36(54-48(44)68)25-32-15-20-34(60)21-16-32/h7-9,11-16,18-21,28-29,35-39,41,43-44,59-60,62H,6,10,17,22-27H2,1-5H3,(H,52,61)(H,53,65)(H,54,68)(H,55,67)(H,56,66)(H,63,64)/t29-,35-,36-,37+,38-,39-,41+,43+,44-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
3-({2-benzyl-6,13,16,21-tetrahydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-C-hydroxycarbonimidoyl)-3-[(1-hydroxybutylidene)amino]propanoateGenerator
Chemical FormulaC51H65N7O14
Average Mass1000.1160 Da
Monoisotopic Mass999.45895 Da
IUPAC Name(3S)-3-{[(5R,8S,11R,12R,15R,18R,21S)-2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-butanamidopropanoic acid
Traditional Name(3S)-3-{[(5R,8S,11R,12R,15R,18R,21S)-2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-butanamidopropanoic acid
CAS Registry NumberNot Available
SMILES
CCCC(=O)NC(CC(O)=O)C(=O)NC1C(C)OC(=O)C(NC(=O)C(CCC2=CC=C(O)C=C2)N(C)C(=O)C(CC2=CC=CC=C2)N2C(O)CCC(NC(=O)C(CC3=CC=C(O)C=C3)NC1=O)C2=O)C(C)C
InChI Identifier
InChI=1S/C51H65N7O14/c1-6-10-40(61)52-37(27-42(63)64)46(66)56-44-29(4)72-51(71)43(28(2)3)55-47(67)38(23-17-30-13-18-33(59)19-14-30)57(5)50(70)39(26-31-11-8-7-9-12-31)58-41(62)24-22-35(49(58)69)53-45(65)36(54-48(44)68)25-32-15-20-34(60)21-16-32/h7-9,11-16,18-21,28-29,35-39,41,43-44,59-60,62H,6,10,17,22-27H2,1-5H3,(H,52,61)(H,53,65)(H,54,68)(H,55,67)(H,56,66)(H,63,64)
InChI KeyGXNUBUNEGQIUHY-UHFFFAOYSA-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 edaphicumLOTUS Database
Nostoc edaphicum CCNP1411NPAtlas
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
logP2.17ALOGPS
logP2.16ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.97ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area310.41 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity256.6 m³·mol⁻¹ChemAxon
Polarizability104.99 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA023401  
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 Compound146682050  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References