Np mrd loader

Showing NP-Card for Verucopeptin (NP0022878)

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Record Information
Version2.0
Created at2021-01-06 08:02:21 UTC
Updated at2021-07-15 17:40:14 UTC
NP-MRD IDNP0022878
Secondary Accession NumbersNone
Natural Product Identification
Common NameVerucopeptin
Provided ByNPAtlasNPAtlas Logo
Description Verucopeptin is found in Actinomadura and Actinomadura verrucosospora. Verucopeptin was first documented in 1993 (PMID: 8344874). Based on a literature review very few articles have been published on Verucopeptin.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022878 (Verucopeptin)


  Mrv1652307042108113D          

136138  0  0  0  0            999 V2000
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M  END
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3D MOL for NP0022878 (Verucopeptin)

     RDKit          3D

136138  0  0  0  0  0  0  0  0999 V2000
  -11.7356   -4.3559   -2.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7034   -3.6639   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5014   -2.2611   -2.0489 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8825   -1.5396   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5872   -1.4720   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1993   -1.8801   -0.9735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0151   -3.2895   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3878   -0.9847   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1729    0.4290   -0.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4175    1.2656   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2827    1.1016    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105    1.5997    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615    1.4905   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788    2.3593    1.2436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9664    1.8559    1.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178    2.5886    2.0966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0737    2.7414    3.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739    2.0093    2.6049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4905    2.9333    3.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    0.8008    3.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    1.9220    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613    2.7758    0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    0.8793    1.8745 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915    0.6655    1.0462 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3662    1.5220    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    2.7308    1.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315    1.4905    1.6942 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    2.0395    2.9559 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4200    1.6747    3.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6215    0.2033    3.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8035    0.1538    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199    1.0509    0.8583 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5913    2.2495    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    3.4272    0.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6812    1.9904   -0.5210 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6968    2.9163   -0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094    0.8264   -1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113    0.6997   -1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7021    1.7307   -2.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0183   -0.4496   -1.7088 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4797   -0.3638   -1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4357   -1.7687   -1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504   -2.3090   -2.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7645   -2.0014   -3.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9187   -3.1474   -3.1467 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749   -3.1919   -2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577   -3.6206   -2.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4994   -4.7142   -3.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -2.7692   -2.4921 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841   -3.2094   -3.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -1.5831   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303   -0.9162   -1.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.1483   -2.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   -1.1064   -0.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -0.7620    0.7795 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3411   -1.5689    1.6507 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2484   -3.0183    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -1.5818    3.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    3.9854    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073    4.6553    1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    3.7969    0.8756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0145    4.0398   -0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440    4.7132   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6715   -3.7781   -2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3075   -4.4936   -3.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9287   -5.3422   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1162   -3.7863   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8021   -4.3087   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2070   -2.1824   -3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3861   -1.6479   -2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4890   -1.9533   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6616   -0.4678   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5411   -0.4298   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1234   -1.2880   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6686   -1.9012   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1864   -3.2067    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9062   -3.5246    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6588   -4.0129   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453   -1.4628    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8408   -1.0552    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142    0.5323   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2534    0.8813    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6936    1.5630   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1637    2.2980    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6242    1.1707    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    0.4096   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150    1.8909   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3571    1.9960   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956    2.1547    2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706    1.8451    3.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777    3.2618    4.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197    2.3619    4.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    3.7668    3.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164    0.8539    4.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475    0.1676    2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420    1.1621    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167    3.0670    2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397    1.7421    4.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188    2.3178    2.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627   -0.1191    3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272   -0.3557    3.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8752    0.4863    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424   -0.9064    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    0.5851   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7931    3.3231    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735    0.9146   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289   -0.1055   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7182   -0.3115   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8814   -1.2984   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8897    0.5292   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869   -2.5070   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006   -1.8248   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8759   -3.7266   -4.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429   -3.8771   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082   -2.1754   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -2.5466   -2.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -4.2722   -2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684   -3.1720   -4.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478   -1.7462   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3857   -1.2167    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876   -1.3189    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263   -3.6976    1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617   -3.1115    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -3.4288    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0022878 (Verucopeptin)


  Mrv1652307042108113D          

136138  0  0  0  0            999 V2000
  -11.7356   -4.3559   -2.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7034   -3.6639   -1.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5014   -2.2611   -2.0489 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8825   -1.5396   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5872   -1.4720   -1.1611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1993   -1.8801   -0.9735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0151   -3.2895   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3878   -0.9847   -0.0970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1729    0.4290   -0.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4175    1.2656   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2827    1.1016    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105    1.5997    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615    1.4905   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788    2.3593    1.2436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9664    1.8559    1.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178    2.5886    2.0966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0737    2.7414    3.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739    2.0093    2.6049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4905    2.9333    3.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    0.8008    3.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    1.9220    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613    2.7758    0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    0.8793    1.8745 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0022878

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@]([H])(N([H])C(=O)[C@@](O[H])(C([H])([H])[H])[C@]2(O[H])O[C@]([H])(C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(OC(=O)C([H])([H])N(C(=O)C([H])([H])N([H])C(=O)C([H])([H])N(C(=O)C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H73N7O13/c1-12-26(4)18-27(5)19-28(6)20-29(7)38-31(61-11)15-16-43(59,63-38)42(8,58)41(57)46-36-37(25(2)3)62-35(54)24-48(10)33(52)21-44-32(51)22-47(9)34(53)23-49(60)39(55)30-14-13-17-45-50(30)40(36)56/h20,25-28,30-31,36-38,45,58-60H,12-19,21-24H2,1-11H3,(H,44,51)(H,46,57)/b29-20+/t26-,27+,28-,30-,31-,36-,37+,38-,42+,43-/m1/s1

> <INCHI_KEY>
IKTLLLGZSOKVRF-ZTKZIYFRSA-N

> <FORMULA>
C43H73N7O13

> <MOLECULAR_WEIGHT>
896.093

> <EXACT_MASS>
895.526635439

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
97.33804013787599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(4aR,19S,20R)-6-hydroxy-9,15-dimethyl-5,8,11,14,17,21-hexaoxo-19-(propan-2-yl)-icosahydro-1H-pyridazino[3,2-o]1-oxa-4,7,10,13,16-pentaazacyclononadecan-20-yl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5-methoxy-6-[(2E,4R,6S,8R)-4,6,8-trimethyldec-2-en-2-yl]oxan-2-yl]propanamide

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
0.4144266736666678

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.601931965177085

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.725882855255116

> <JCHEM_PKA_STRONGEST_BASIC>
3.8558988505247282

> <JCHEM_POLAR_SURFACE_AREA>
256.91999999999996

> <JCHEM_REFRACTIVITY>
239.82750000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(4aR,19S,20R)-6-hydroxy-19-isopropyl-9,15-dimethyl-5,8,11,14,17,21-hexaoxo-dodecahydropyridazino[3,2-o]1-oxa-4,7,10,13,16-pentaazacyclononadecan-20-yl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5-methoxy-6-[(2E,4R,6S,8R)-4,6,8-trimethyldec-2-en-2-yl]oxan-2-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022878 (Verucopeptin)

     RDKit          3D

136138  0  0  0  0  0  0  0  0999 V2000
  -11.7356   -4.3559   -2.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7034   -3.6639   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5014   -2.2611   -2.0489 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8825   -1.5396   -1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5872   -1.4720   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1993   -1.8801   -0.9735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0151   -3.2895   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3878   -0.9847   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1729    0.4290   -0.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4175    1.2656   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2827    1.1016    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105    1.5997    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615    1.4905   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788    2.3593    1.2436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9664    1.8559    1.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178    2.5886    2.0966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0737    2.7414    3.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739    2.0093    2.6049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4905    2.9333    3.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    0.8008    3.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    1.9220    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613    2.7758    0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    0.8793    1.8745 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915    0.6655    1.0462 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3662    1.5220    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    2.7308    1.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315    1.4905    1.6942 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    2.0395    2.9559 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4200    1.6747    3.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6215    0.2033    3.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8035    0.1538    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199    1.0509    0.8583 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5913    2.2495    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    3.4272    0.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6812    1.9904   -0.5210 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6968    2.9163   -0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094    0.8264   -1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113    0.6997   -1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7021    1.7307   -2.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0183   -0.4496   -1.7088 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4797   -0.3638   -1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4357   -1.7687   -1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504   -2.3090   -2.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7645   -2.0014   -3.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9187   -3.1474   -3.1467 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749   -3.1919   -2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577   -3.6206   -2.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4994   -4.7142   -3.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -2.7692   -2.4921 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841   -3.2094   -3.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -1.5831   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303   -0.9162   -1.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.1483   -2.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   -1.1064   -0.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -0.7620    0.7795 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3411   -1.5689    1.6507 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2484   -3.0183    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -1.5818    3.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    3.9854    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073    4.6553    1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    3.7969    0.8756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0145    4.0398   -0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440    4.7132   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6715   -3.7781   -2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3075   -4.4936   -3.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9287   -5.3422   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1162   -3.7863   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8021   -4.3087   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2070   -2.1824   -3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3861   -1.6479   -2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4890   -1.9533   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6616   -0.4678   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6686   -1.9012   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9062   -3.5246    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6150    1.8909   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0706    1.8451    3.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2197    2.3619    4.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    3.7668    3.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0022878 (Verucopeptin)

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     -11.736  -4.356  -2.566  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.703  -3.664  -1.627  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.501  -2.261  -2.049  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.883  -1.540  -1.990  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.587  -1.472  -1.161  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.199  -1.880  -0.974  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.015  -3.289  -0.384  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.388  -0.985  -0.097  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.173   0.429  -0.434  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.418   1.266  -0.455  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.283   1.102   0.591  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.111   1.600   0.247  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.662   1.490  -1.158  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.279   2.359   1.244  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.966   1.856   1.190  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.218   2.589   2.097  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.074   2.741   3.221  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.974   2.009   2.605  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.491   2.933   3.784  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.202   0.801   3.252  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.186   1.922   1.710  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.361   2.776   0.820  0.00  0.00           O+0
HETATM   23  N   UNK     0       1.083   0.879   1.875  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.292   0.666   1.046  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.366   1.522   1.473  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.859   2.731   1.732  0.00  0.00           O+0
HETATM   27  N   UNK     0       4.731   1.490   1.694  0.00  0.00           N+0
HETATM   28  N   UNK     0       5.134   2.039   2.956  0.00  0.00           N+0
HETATM   29  C   UNK     0       6.420   1.675   3.391  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.622   0.203   3.073  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.803   0.154   1.558  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.820   1.051   0.858  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.591   2.249   0.344  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.287   3.427   0.665  0.00  0.00           O+0
HETATM   35  N   UNK     0       7.681   1.990  -0.521  0.00  0.00           N+0
HETATM   36  O   UNK     0       8.697   2.916  -0.568  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.809   0.826  -1.372  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.211   0.700  -1.836  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.702   1.731  -2.393  0.00  0.00           O+0
HETATM   40  N   UNK     0      10.018  -0.450  -1.709  0.00  0.00           N+0
HETATM   41  C   UNK     0      11.480  -0.364  -1.628  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.436  -1.769  -1.648  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.050  -2.309  -2.973  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.765  -2.001  -3.963  0.00  0.00           O+0
HETATM   45  N   UNK     0       7.919  -3.147  -3.147  0.00  0.00           N+0
HETATM   46  C   UNK     0       6.875  -3.192  -2.157  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.558  -3.621  -2.698  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.499  -4.714  -3.314  0.00  0.00           O+0
HETATM   49  N   UNK     0       4.417  -2.769  -2.492  0.00  0.00           N+0
HETATM   50  C   UNK     0       3.184  -3.209  -3.128  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.548  -1.583  -1.709  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.230  -0.916  -1.598  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.953  -0.148  -2.590  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.422  -1.106  -0.564  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.414  -0.762   0.780  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.341  -1.569   1.651  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.248  -3.018   1.142  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.926  -1.582   3.082  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.053   3.985   1.520  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.407   4.655   1.728  0.00  0.00           C+0
HETATM   61  C   UNK     0      -4.368   3.797   0.876  0.00  0.00           C+0
HETATM   62  O   UNK     0      -4.014   4.040  -0.424  0.00  0.00           O+0
HETATM   63  C   UNK     0      -5.044   4.713  -1.114  0.00  0.00           C+0
HETATM   64  H   UNK     0     -12.672  -3.778  -2.544  0.00  0.00           H+0
HETATM   65  H   UNK     0     -11.307  -4.494  -3.565  0.00  0.00           H+0
HETATM   66  H   UNK     0     -11.929  -5.342  -2.105  0.00  0.00           H+0
HETATM   67  H   UNK     0     -11.116  -3.786  -0.633  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.802  -4.309  -1.784  0.00  0.00           H+0
HETATM   69  H   UNK     0     -10.207  -2.182  -3.136  0.00  0.00           H+0
HETATM   70  H   UNK     0     -12.386  -1.648  -2.965  0.00  0.00           H+0
HETATM   71  H   UNK     0     -12.489  -1.953  -1.156  0.00  0.00           H+0
HETATM   72  H   UNK     0     -11.662  -0.468  -1.859  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.541  -0.430  -1.652  0.00  0.00           H+0
HETATM   74  H   UNK     0     -10.123  -1.288  -0.194  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.669  -1.901  -1.992  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.186  -3.207   0.377  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.906  -3.525   0.195  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.659  -4.013  -1.115  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.345  -1.463   0.020  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.841  -1.055   0.962  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.614   0.532  -1.424  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.253   0.881   0.126  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.694   1.563  -1.474  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.164   2.298   0.026  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.624   1.171   1.620  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.568   0.410  -1.476  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.615   1.891  -1.281  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.357   1.996  -1.830  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.696   2.155   2.248  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.071   1.845   3.662  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.378   3.262   4.317  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.220   2.362   4.414  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.039   3.767   3.313  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.316   0.854   4.213  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.948   0.168   2.620  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.942   1.162   0.068  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.917   3.067   2.970  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.440   1.742   4.512  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.219   2.318   2.999  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.563  -0.119   3.566  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.727  -0.356   3.341  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.875   0.486   1.416  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.742  -0.906   1.212  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.459   0.585  -0.086  0.00  0.00           H+0
HETATM  105  H   UNK     0       8.793   3.323   0.311  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.173   0.915  -2.303  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.529  -0.106  -0.873  0.00  0.00           H+0
HETATM  108  H   UNK     0      11.718  -0.312  -0.529  0.00  0.00           H+0
HETATM  109  H   UNK     0      11.881  -1.298  -2.067  0.00  0.00           H+0
HETATM  110  H   UNK     0      11.890   0.529  -2.093  0.00  0.00           H+0
HETATM  111  H   UNK     0      10.187  -2.507  -1.248  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.601  -1.825  -0.909  0.00  0.00           H+0
HETATM  113  H   UNK     0       7.876  -3.727  -4.007  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.143  -3.877  -1.303  0.00  0.00           H+0
HETATM  115  H   UNK     0       6.808  -2.175  -1.716  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.344  -2.547  -2.834  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.020  -4.272  -2.773  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.268  -3.172  -4.239  0.00  0.00           H+0
HETATM  119  H   UNK     0       5.048  -1.746  -0.732  0.00  0.00           H+0
HETATM  120  H   UNK     0       5.285  -0.927  -2.271  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.386  -1.217   1.113  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.388  -1.319   1.593  0.00  0.00           H+0
HETATM  123  H   UNK     0       2.826  -3.698   1.916  0.00  0.00           H+0
HETATM  124  H   UNK     0       2.562  -3.111   0.277  0.00  0.00           H+0
HETATM  125  H   UNK     0       4.233  -3.429   0.875  0.00  0.00           H+0
HETATM  126  H   UNK     0       3.652  -2.260   3.626  0.00  0.00           H+0
HETATM  127  H   UNK     0       3.027  -0.595   3.583  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.929  -2.053   3.240  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.982   3.841   0.402  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.220   4.547   1.939  0.00  0.00           H+0
HETATM  131  H   UNK     0      -3.703   4.505   2.787  0.00  0.00           H+0
HETATM  132  H   UNK     0      -3.446   5.677   1.366  0.00  0.00           H+0
HETATM  133  H   UNK     0      -5.418   4.145   1.097  0.00  0.00           H+0
HETATM  134  H   UNK     0      -4.741   4.898  -2.168  0.00  0.00           H+0
HETATM  135  H   UNK     0      -5.996   4.154  -1.071  0.00  0.00           H+0
HETATM  136  H   UNK     0      -5.152   5.708  -0.633  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   73   74                                             
CONECT    6    5    7    8   75                                             
CONECT    7    6   76   77   78                                             
CONECT    8    6    9   79   80                                             
CONECT    9    8   10   11   81                                             
CONECT   10    9   82   83   84                                             
CONECT   11    9   12   85                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   86   87   88                                             
CONECT   14   12   15   61   89                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18   59                                             
CONECT   17   16   90                                                       
CONECT   18   16   19   20   21                                             
CONECT   19   18   91   92   93                                             
CONECT   20   18   94                                                       
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   95                                                  
CONECT   24   23   25   55   96                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29   97                                                  
CONECT   29   28   30   98   99                                             
CONECT   30   29   31  100  101                                             
CONECT   31   30   32  102  103                                             
CONECT   32   31   33   27  104                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35  105                                                       
CONECT   37   35   38  106  107                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40  108  109  110                                             
CONECT   42   40   43  111  112                                             
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46  113                                                  
CONECT   46   45   47  114  115                                             
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49  116  117  118                                             
CONECT   51   49   52  119  120                                             
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   24  121                                             
CONECT   56   55   57   58  122                                             
CONECT   57   56  123  124  125                                             
CONECT   58   56  126  127  128                                             
CONECT   59   16   60  129  130                                             
CONECT   60   59   61  131  132                                             
CONECT   61   60   62   14  133                                             
CONECT   62   61   63                                                       
CONECT   63   62  134  135  136                                             
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    5                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77    7                                                            
CONECT   78    7                                                            
CONECT   79    8                                                            
CONECT   80    8                                                            
CONECT   81    9                                                            
CONECT   82   10                                                            
CONECT   83   10                                                            
CONECT   84   10                                                            
CONECT   85   11                                                            
CONECT   86   13                                                            
CONECT   87   13                                                            
CONECT   88   13                                                            
CONECT   89   14                                                            
CONECT   90   17                                                            
CONECT   91   19                                                            
CONECT   92   19                                                            
CONECT   93   19                                                            
CONECT   94   20                                                            
CONECT   95   23                                                            
CONECT   96   24                                                            
CONECT   97   28                                                            
CONECT   98   29                                                            
CONECT   99   29                                                            
CONECT  100   30                                                            
CONECT  101   30                                                            
CONECT  102   31                                                            
CONECT  103   31                                                            
CONECT  104   32                                                            
CONECT  105   36                                                            
CONECT  106   37                                                            
CONECT  107   37                                                            
CONECT  108   41                                                            
CONECT  109   41                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   42                                                            
CONECT  113   45                                                            
CONECT  114   46                                                            
CONECT  115   46                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
CONECT  119   51                                                            
CONECT  120   51                                                            
CONECT  121   55                                                            
CONECT  122   56                                                            
CONECT  123   57                                                            
CONECT  124   57                                                            
CONECT  125   57                                                            
CONECT  126   58                                                            
CONECT  127   58                                                            
CONECT  128   58                                                            
CONECT  129   59                                                            
CONECT  130   59                                                            
CONECT  131   60                                                            
CONECT  132   60                                                            
CONECT  133   61                                                            
CONECT  134   63                                                            
CONECT  135   63                                                            
CONECT  136   63                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  276    0
END
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3D PDB for NP0022878 (Verucopeptin)

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SMILES for NP0022878 (Verucopeptin)
[H]ON1C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@]([H])(N([H])C(=O)[C@@](O[H])(C([H])([H])[H])[C@]2(O[H])O[C@]([H])(C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(OC(=O)C([H])([H])N(C(=O)C([H])([H])N([H])C(=O)C([H])([H])N(C(=O)C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0022878 (Verucopeptin)
InChI=1S/C43H73N7O13/c1-12-26(4)18-27(5)19-28(6)20-29(7)38-31(61-11)15-16-43(59,63-38)42(8,58)41(57)46-36-37(25(2)3)62-35(54)24-48(10)33(52)21-44-32(51)22-47(9)34(53)23-49(60)39(55)30-14-13-17-45-50(30)40(36)56/h20,25-28,30-31,36-38,45,58-60H,12-19,21-24H2,1-11H3,(H,44,51)(H,46,57)/b29-20+/t26-,27+,28-,30-,31-,36-,37+,38-,42+,43-/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC43H73N7O13
Average Mass896.0930 Da
Monoisotopic Mass895.52664 Da
IUPAC Name(2R)-N-[(4aR,19S,20R)-6-hydroxy-9,15-dimethyl-5,8,11,14,17,21-hexaoxo-19-(propan-2-yl)-icosahydro-1H-pyridazino[3,2-o]1-oxa-4,7,10,13,16-pentaazacyclononadecan-20-yl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5-methoxy-6-[(2E,4R,6S,8R)-4,6,8-trimethyldec-2-en-2-yl]oxan-2-yl]propanamide
Traditional Name(2R)-N-[(4aR,19S,20R)-6-hydroxy-19-isopropyl-9,15-dimethyl-5,8,11,14,17,21-hexaoxo-dodecahydropyridazino[3,2-o]1-oxa-4,7,10,13,16-pentaazacyclononadecan-20-yl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5-methoxy-6-[(2E,4R,6S,8R)-4,6,8-trimethyldec-2-en-2-yl]oxan-2-yl]propanamide
CAS Registry NumberNot Available
SMILES
CCC(C)CC(C)CC(C)\C=C(/C)C1OC(O)(CCC1OC)C(C)(O)C(=O)NC1C(OC(=O)CN(C)C(=O)CNC(=O)CN(C)C(=O)CN(O)C(=O)C2CCCNN2C1=O)C(C)C
InChI Identifier
InChI=1S/C43H73N7O13/c1-12-26(4)18-27(5)19-28(6)20-29(7)38-31(61-11)15-16-43(59,63-38)42(8,58)41(57)46-36-37(25(2)3)62-35(54)24-48(10)33(52)21-44-32(51)22-47(9)34(53)23-49(60)39(55)30-14-13-17-45-50(30)40(36)56/h20,25-28,30-31,36-38,45,58-60H,12-19,21-24H2,1-11H3,(H,44,51)(H,46,57)/b29-20+
InChI KeyIKTLLLGZSOKVRF-ZTKZIYFRSA-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
ActinomaduraNPAtlas
Actinomadura verrucososporaLOTUS Database
Species Where Detected
Species NameSourceReference
Actinomadura verrucosospora Q886-2KNApSAcK Database
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
logP2.23ALOGPS
logP0.41ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)7.73ChemAxon
pKa (Strongest Basic)3.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area256.92 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity239.83 m³·mol⁻¹ChemAxon
Polarizability97.34 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA011337  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00016842  
Chemspider ID4948166  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6444237  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Sugawara K, Toda S, Moriyama T, Konishi M, Oki T: Verucopeptin, a new antitumor antibiotic active against B16 melanoma. II. Structure determination. J Antibiot (Tokyo). 1993 Jun;46(6):928-35. doi: 10.7164/antibiotics.46.928. [PubMed:8344874  ]