NP-MRD: Showing NP-Card for Ansacarbamitocin B1 (NP0007295)

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Record Information

Version

2.0

Created at

2020-12-09 04:07:54 UTC

Updated at

2021-07-15 16:57:12 UTC

NP-MRD ID

NP0007295

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ansacarbamitocin B1

Provided By

NPAtlas

Description

Ansacarbamitocin B1 is found in Amycolatopsis sp. Based on a literature review very few articles have been published on 1-{[(3Z,5Z,7R,8S,12S,13S,14Z,16S)-19-[(2S,3S,4S,5R,6S)-6-[(acetyloxy)methyl]-3,4-dihydroxy-5-(C-hydroxycarbonimidoyloxy)oxan-2-yl]-21-chloro-8,10,22-trihydroxy-7-methoxy-3,13,15-trimethyl-18-oxo-11-oxa-9,19-diazatricyclo[18.3.1.1⁸,¹²]Pentacosa-1(24),3,5,9,14,20,22-heptaen-16-yl]oxy}-N-methylmethanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119503D          

106109  0  0  0  0            999 V2000
   -1.3066    6.3058    3.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    5.2403    2.3262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    4.5914    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    4.8735    1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    3.6044    0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    2.8470   -0.3578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6132    1.3787    0.1014 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7639    1.0890    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    1.9910    1.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -0.2238    0.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921   -0.1598    0.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7186   -0.7097    0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -0.1556    0.6287 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8560   -0.5012    1.7736 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1861   -0.2473    1.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2449   -0.8963    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6654   -0.5217    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -1.9425    0.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451   -0.3018   -0.7170 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6720    0.4086   -1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224   -0.1301   -1.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8055    0.5849   -2.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871   -1.2516   -2.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    0.3398   -1.7368 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7276   -0.2653   -2.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    0.2596   -1.3575 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5462    1.6284   -1.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -1.4636    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -1.6088    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -2.8598    1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476   -3.9678    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -3.8563    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -4.8896   -0.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -2.5644   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -2.4628   -0.8213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -3.3478    1.9936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0873   -4.4271    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449   -5.5744    1.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -4.4296   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699   -3.3526   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448   -2.2385   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064   -1.8973   -0.4522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1891   -2.8105    0.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3171   -3.5548    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173   -0.4999    0.0734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2230   -0.3950    1.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    0.4627   -0.8336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0984    1.8278   -0.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4755    2.1833   -0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5105    1.2742   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6731    1.5623   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923   -0.0821    0.2550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997    2.8544   -1.2395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7839    4.2707   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409    2.5280   -2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    2.9588   -1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    3.5584   -2.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    5.9613    3.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    7.1846    2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    6.6244    3.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    4.9591    2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    3.2187   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    0.8017   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651    1.1828    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    0.9327    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190    1.0119    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4089    0.0378    2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894   -1.5887    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8403    0.4748    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0499   -0.4883    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651   -1.3293    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746   -1.3286   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    1.5775   -2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7424    0.0987   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.3908   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    0.3945   -3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741   -0.1819   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    2.2119   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -0.7803    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214   -4.9729    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987   -5.8064   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992   -2.7375    2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   -3.9527    2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682   -5.9765    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302   -5.2326    2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -6.3688    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -5.4205   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017   -3.4609   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -1.4899   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5873   -1.9443   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5569   -4.2746    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1584   -4.1188   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2107   -2.9336   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -0.2434    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    0.1253   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751    0.4435   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417    1.8421    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9290   -0.6913    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    2.7566   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    4.3730    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119    4.7724   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    4.9689   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    1.9051   -2.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    4.6494   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728    3.0183   -3.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    3.3705   -2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 19 24  1  0  0  0  0
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 10 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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M  END

     RDKit          3D

106109  0  0  0  0  0  0  0  0999 V2000
   -1.3066    6.3058    3.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    5.2403    2.3262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    4.5914    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    4.8735    1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    3.6044    0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    2.8470   -0.3578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6132    1.3787    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    1.0890    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    1.9910    1.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5765   -1.6088    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -2.8598    1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476   -3.9678    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -3.8563    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -4.8896   -0.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -2.5644   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119503D          

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  1 58  1  0  0  0  0
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 57106  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007295

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(Cl)C2=C([H])C(=C1[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@@]([H])(OC([H])([H])[H])[C@]1(O[H])N([H])C(=O)O[C@@]([H])(C1([H])[H])[C@]([H])(\C([H])=C(C([H])([H])[H])/[C@@]([H])(OC(=O)N([H])C([H])([H])[H])C([H])([H])C(=O)N2[C@@]1([H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)N([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H49ClN4O15/c1-17-8-7-9-27(52-6)37(51)15-25(56-36(50)41-37)19(3)11-18(2)24(55-35(49)40-5)14-28(45)42(22-12-21(10-17)13-23(44)29(22)38)33-31(47)30(46)32(57-34(39)48)26(54-33)16-53-20(4)43/h7-9,11-13,19,24-27,30-33,44,46-47,51H,10,14-16H2,1-6H3,(H2,39,48)(H,40,49)(H,41,50)/b9-7-,17-8-,18-11-/t19-,24-,25-,26-,27+,30-,31-,32-,33-,37-/m0/s1

> <INCHI_KEY>
AKVZCVBTOJDQHC-AGBMZJCMSA-N

> <FORMULA>
C37H49ClN4O15

> <MOLECULAR_WEIGHT>
825.26

> <EXACT_MASS>
824.2882946

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
82.65140937202638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4S,5S)-3-(carbamoyloxy)-6-[(3Z,5Z,7R,8S,12S,14Z,16S)-21-chloro-8,22-dihydroxy-7-methoxy-3,13,15-trimethyl-16-[(methylcarbamoyl)oxy]-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.1^{8,12}]pentacosa-1(23),3,5,14,20(24),21-hexaen-19-yl]-4,5-dihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.921405775999997

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.504481148410916

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.623298621748812

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6795888532459884

> <JCHEM_POLAR_SURFACE_AREA>
274.9699999999999

> <JCHEM_REFRACTIVITY>
199.1845

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4S,5S)-3-(carbamoyloxy)-6-[(3Z,5Z,7R,8S,12S,14Z,16S)-21-chloro-8,22-dihydroxy-7-methoxy-3,13,15-trimethyl-16-[(methylcarbamoyl)oxy]-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.1^{8,12}]pentacosa-1(23),3,5,14,20(24),21-hexaen-19-yl]-4,5-dihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106109  0  0  0  0  0  0  0  0999 V2000
   -1.3066    6.3058    3.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    5.2403    2.3262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    4.5914    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    4.8735    1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    3.6044    0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    2.8470   -0.3578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6132    1.3787    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    1.0890    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    1.9910    1.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -0.2238    0.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921   -0.1598    0.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7186   -0.7097    0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -0.1556    0.6287 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8560   -0.5012    1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861   -0.2473    1.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2449   -0.8963    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6654   -0.5217    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -1.9425    0.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451   -0.3018   -0.7170 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6720    0.4086   -1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224   -0.1301   -1.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8055    0.5849   -2.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871   -1.2516   -2.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    0.3398   -1.7368 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7276   -0.2653   -2.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    0.2596   -1.3575 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5462    1.6284   -1.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -1.4636    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -1.6088    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -2.8598    1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476   -3.9678    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -3.8563    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -4.8896   -0.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -2.5644   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -2.4628   -0.8213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -3.3478    1.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873   -4.4271    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449   -5.5744    1.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -4.4296   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699   -3.3526   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448   -2.2385   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064   -1.8973   -0.4522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1891   -2.8105    0.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3171   -3.5548    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173   -0.4999    0.0734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2230   -0.3950    1.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    0.4627   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984    1.8278   -0.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4755    2.1833   -0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5105    1.2742   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6731    1.5623   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923   -0.0821    0.2550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997    2.8544   -1.2395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7839    4.2707   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409    2.5280   -2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    2.9588   -1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    3.5584   -2.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    5.9613    3.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    7.1846    2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    6.6244    3.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    4.9591    2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    3.2187   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    0.8017   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651    1.1828    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    0.9327    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190    1.0119    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4089    0.0378    2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894   -1.5887    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8403    0.4748    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0499   -0.4883    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651   -1.3293    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746   -1.3286   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    1.5775   -2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7424    0.0987   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.3908   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    0.3945   -3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741   -0.1819   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    2.2119   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -0.7803    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214   -4.9729    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987   -5.8064   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992   -2.7375    2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   -3.9527    2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682   -5.9765    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302   -5.2326    2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -6.3688    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -5.4205   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017   -3.4609   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -1.4899   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5873   -1.9443   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5569   -4.2746    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1584   -4.1188   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2107   -2.9336   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -0.2434    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    0.1253   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751    0.4435   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417    1.8421    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9290   -0.6913    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    2.7566   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    4.3730    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9892    4.9689   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    1.9051   -2.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    4.6494   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728    3.0183   -3.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    3.3705   -2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 10 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 30 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  1
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 48 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  2  0
 56 57  1  0
 56  6  1  0
 26 11  1  0
 34 28  1  0
 52 45  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  6 62  1  6
  7 63  1  0
  7 64  1  0
 11 65  1  1
 13 66  1  1
 14 67  1  0
 14 68  1  0
 17 69  1  0
 17 70  1  0
 17 71  1  0
 19 72  1  6
 22 73  1  0
 22 74  1  0
 24 75  1  6
 25 76  1  0
 26 77  1  6
 27 78  1  0
 29 79  1  0
 31 80  1  0
 33 81  1  0
 36 82  1  0
 36 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  0
 40 88  1  0
 41 89  1  0
 42 90  1  6
 44 91  1  0
 44 92  1  0
 44 93  1  0
 46 94  1  0
 47 95  1  0
 47 96  1  0
 48 97  1  1
 52 98  1  0
 53 99  1  6
 54100  1  0
 54101  1  0
 54102  1  0
 55103  1  0
 57104  1  0
 57105  1  0
 57106  1  0
M  END

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      -1.307   6.306   3.211  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.782   5.240   2.326  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.935   4.591   1.407  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.289   4.874   1.272  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.420   3.604   0.603  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.766   2.847  -0.358  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.613   1.379   0.101  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.764   1.089   0.578  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.394   1.991   1.141  0.00  0.00           O+0
HETATM   10  N   UNK     0       1.373  -0.224   0.396  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.792  -0.160   0.100  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.719  -0.710   0.830  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.012  -0.156   0.629  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.856  -0.501   1.774  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.186  -0.247   1.812  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.245  -0.896   1.240  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.665  -0.522   1.320  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.955  -1.942   0.563  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.445  -0.302  -0.717  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.672   0.409  -1.016  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.622  -0.130  -1.870  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.806   0.585  -2.137  0.00  0.00           N+0
HETATM   23  O   UNK     0       7.387  -1.252  -2.380  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.429   0.340  -1.737  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.728  -0.265  -2.954  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.032   0.260  -1.357  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.546   1.628  -1.512  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.612  -1.464   0.607  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.577  -1.609   1.311  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.152  -2.860   1.353  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.548  -3.968   0.704  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.606  -3.856   0.018  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.253  -4.890  -0.639  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.170  -2.564  -0.010  0.00  0.00           C+0
HETATM   35 Cl   UNK     0       2.715  -2.463  -0.821  0.00  0.00          Cl+0
HETATM   36  C   UNK     0      -2.402  -3.348   1.994  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.087  -4.427   1.175  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.745  -5.574   1.913  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.153  -4.430  -0.133  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.870  -3.353  -1.025  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.545  -2.239  -1.156  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.806  -1.897  -0.452  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.189  -2.811   0.474  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.317  -3.555   0.172  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.817  -0.500   0.073  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.223  -0.395   1.333  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.073   0.463  -0.834  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.098   1.828  -0.254  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.476   2.183  -0.017  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.511   1.274  -0.117  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.673   1.562  -0.503  0.00  0.00           O+0
HETATM   52  N   UNK     0      -6.192  -0.082   0.255  0.00  0.00           N+0
HETATM   53  C   UNK     0      -3.600   2.854  -1.240  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.784   4.271  -0.797  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.441   2.528  -2.048  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.238   2.959  -1.733  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.353   3.558  -2.818  0.00  0.00           C+0
HETATM   58  H   UNK     0      -0.476   5.961   3.850  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.050   7.185   2.583  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.114   6.624   3.882  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.784   4.959   2.385  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.286   3.219  -0.336  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.778   0.802  -0.828  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.365   1.183   0.895  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.037   0.933   0.470  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.819   1.012   0.760  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.409   0.038   2.701  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.689  -1.589   2.100  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.840   0.475   1.734  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.050  -0.488   0.260  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.265  -1.329   1.823  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.575  -1.329  -1.092  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.854   1.577  -2.426  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.742   0.099  -2.044  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.835   1.391  -1.845  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.818   0.395  -3.692  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.374  -0.182  -2.108  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.250   2.212  -1.095  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.075  -0.780   1.916  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.021  -4.973   0.764  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.799  -5.806  -0.586  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.199  -2.737   2.330  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.121  -3.953   2.933  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.568  -5.976   1.289  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.130  -5.233   2.893  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.008  -6.369   2.082  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.453  -5.420  -0.565  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.002  -3.461  -1.713  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.172  -1.490  -1.849  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.587  -1.944  -1.277  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.557  -4.275   0.986  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.158  -4.119  -0.798  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.211  -2.934  -0.007  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.269  -0.243   1.173  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.015   0.125  -0.805  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.475   0.444  -1.868  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.642   1.842   0.717  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.929  -0.691   0.631  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.449   2.757  -2.023  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.005   4.373   0.308  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.712   4.772  -1.223  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.989   4.969  -1.140  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.492   1.905  -2.982  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.548   4.649  -2.923  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.573   3.018  -3.744  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.706   3.370  -2.547  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   61                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   56   62                                             
CONECT    7    6    8   63   64                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   28                                                  
CONECT   11   10   12   26   65                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   19   66                                             
CONECT   14   13   15   67   68                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   69   70   71                                             
CONECT   18   16                                                            
CONECT   19   13   20   24   72                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   73   74                                                  
CONECT   23   21                                                            
CONECT   24   19   25   26   75                                             
CONECT   25   24   76                                                       
CONECT   26   24   27   11   77                                             
CONECT   27   26   78                                                       
CONECT   28   10   29   34                                                  
CONECT   29   28   30   79                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   32   80                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   81                                                       
CONECT   34   32   35   28                                                  
CONECT   35   34                                                            
CONECT   36   30   37   82   83                                             
CONECT   37   36   38   39                                                  
CONECT   38   37   84   85   86                                             
CONECT   39   37   40   87                                                  
CONECT   40   39   41   88                                                  
CONECT   41   40   42   89                                                  
CONECT   42   41   43   45   90                                             
CONECT   43   42   44                                                       
CONECT   44   43   91   92   93                                             
CONECT   45   42   46   47   52                                             
CONECT   46   45   94                                                       
CONECT   47   45   48   95   96                                             
CONECT   48   47   49   53   97                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   45   98                                                  
CONECT   53   48   54   55   99                                             
CONECT   54   53  100  101  102                                             
CONECT   55   53   56  103                                                  
CONECT   56   55   57    6                                                  
CONECT   57   56  104  105  106                                             
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    7                                                            
CONECT   65   11                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   17                                                            
CONECT   72   19                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   29                                                            
CONECT   80   31                                                            
CONECT   81   33                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   44                                                            
CONECT   92   44                                                            
CONECT   93   44                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   47                                                            
CONECT   97   48                                                            
CONECT   98   52                                                            
CONECT   99   53                                                            
CONECT  100   54                                                            
CONECT  101   54                                                            
CONECT  102   54                                                            
CONECT  103   55                                                            
CONECT  104   57                                                            
CONECT  105   57                                                            
CONECT  106   57                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  218    0
END

RDKit          3D

106109  0  0  0  0  0  0  0  0999 V2000
   -1.3066    6.3058    3.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    5.2403    2.3262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    4.5914    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    4.8735    1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    3.6044    0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    2.8470   -0.3578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6132    1.3787    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    1.0890    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    1.9910    1.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -0.2238    0.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921   -0.1598    0.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7186   -0.7097    0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -0.1556    0.6287 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8560   -0.5012    1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861   -0.2473    1.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2449   -0.8963    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6654   -0.5217    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -1.9425    0.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451   -0.3018   -0.7170 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6720    0.4086   -1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224   -0.1301   -1.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8055    0.5849   -2.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871   -1.2516   -2.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    0.3398   -1.7368 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7276   -0.2653   -2.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    0.2596   -1.3575 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5462    1.6284   -1.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -1.4636    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1520   -2.8598    1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6056   -3.8563    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -4.8896   -0.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -2.5644   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -2.4628   -0.8213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -3.3478    1.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5448   -2.2385   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064   -1.8973   -0.4522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1891   -2.8105    0.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8173   -0.4999    0.0734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2230   -0.3950    1.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0984    1.8278   -0.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4755    2.1833   -0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5105    1.2742   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6731    1.5623   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923   -0.0821    0.2550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997    2.8544   -1.2395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7839    4.2707   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409    2.5280   -2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    2.9588   -1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2651   -1.3293    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3741   -0.1819   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    2.2119   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -0.7803    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214   -4.9729    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1206   -3.9527    2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682   -5.9765    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302   -5.2326    2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -6.3688    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -5.4205   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017   -3.4609   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -1.4899   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1-{[(3Z,5Z,7R,8S,12S,13S,14Z,16S)-19-[(2S,3S,4S,5R,6S)-6-[(acetyloxy)methyl]-3,4-dihydroxy-5-(C-hydroxycarbonimidoyloxy)oxan-2-yl]-21-chloro-8,10,22-trihydroxy-7-methoxy-3,13,15-trimethyl-18-oxo-11-oxa-9,19-diazatricyclo[18.3.1.1,]pentacosa-1(24),3,5,9,14,20,22-heptaen-16-yl]oxy}-N-methylmethanimidate	Generator

Chemical Formula

C₃₇H₄₉ClN₄O₁₅

Average Mass

825.2600 Da

Monoisotopic Mass

824.28829 Da

IUPAC Name

[(2S,3R,4S,5S)-3-(carbamoyloxy)-6-[(3Z,5Z,7R,8S,12S,14Z,16S)-21-chloro-8,22-dihydroxy-7-methoxy-3,13,15-trimethyl-16-[(methylcarbamoyl)oxy]-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.1^{8,12}]pentacosa-1(23),3,5,14,20(24),21-hexaen-19-yl]-4,5-dihydroxyoxan-2-yl]methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CNC(=O)O[C@H]1CC(=O)N([C@H]2O[C@@H](COC(C)=O)[C@H](OC(N)=O)[C@@H](O)[C@@H]2O)C2=C(Cl)C(O)=CC(C\C(C)=C/C=C\[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)\C=C1\C)=C2

InChI Identifier

InChI=1S/C37H49ClN4O15/c1-17-8-7-9-27(52-6)37(51)15-25(56-36(50)41-37)19(3)11-18(2)24(55-35(49)40-5)14-28(45)42(22-12-21(10-17)13-23(44)29(22)38)33-31(47)30(46)32(57-34(39)48)26(54-33)16-53-20(4)43/h7-9,11-13,19,24-27,30-33,44,46-47,51H,10,14-16H2,1-6H3,(H2,39,48)(H,40,49)(H,41,50)/b9-7-,17-8-,18-11-/t19-,24-,25-,26-,27+,30-,31-,32-,33-,37-/m0/s1

InChI Key

AKVZCVBTOJDQHC-AGBMZJCMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Amycolatopsis sp.	NPAtlas	17892263

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.87	ALOGPS
logP	1.92	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.62	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	274.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	199.18 m³·mol⁻¹	ChemAxon
Polarizability	82.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA012102

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ansacarbamitocin B1 (NP0007295)

MOL for NP0007295 (Ansacarbamitocin B1)

3D MOL for NP0007295 (Ansacarbamitocin B1)

3D SDF for NP0007295 (Ansacarbamitocin B1)

3D-SDF for NP0007295 (Ansacarbamitocin B1)

PDB for NP0007295 (Ansacarbamitocin B1)

3D PDB for NP0007295 (Ansacarbamitocin B1)

SMILES for NP0007295 (Ansacarbamitocin B1)

INCHI for NP0007295 (Ansacarbamitocin B1)

Structure for NP0007295 (Ansacarbamitocin B1)

3D Structure for NP0007295 (Ansacarbamitocin B1)