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Showing NP-Card for Kistamicin A (NP0022853)

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Record Information
Version1.0
Created at2021-01-06 08:01:02 UTC
Updated at2021-07-15 17:40:10 UTC
NP-MRD IDNP0022853
Secondary Accession NumbersNone
Natural Product Identification
Common NameKistamicin A
Provided ByNPAtlasNPAtlas Logo
Description Kistamicin A is found in Microtetraspora and Microtetraspora parvosata subsp. kistnae nov. (ATCC 55076). It was first documented in 1993 (PMID: 8294237). Based on a literature review very few articles have been published on 22-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-34-chloro-25-(3,5-dihydroxyphenyl)-23,26,29,38,44,46,51-heptahydroxy-7,36-dioxa-18,24,27,30,43,45-hexaazanonacyclo[29.13.2.2³,⁶.2³²,³⁵.1⁸,¹².1¹³,¹⁷.1³⁷,⁴¹.0¹⁰,²⁸.0¹⁶,²⁰]Tripentaconta-3,5,8,10,12(51),13(50),14,16,19,23,26,29,32,34,37,39,41(47),43,45,48,52-henicosaene-42-carboxylic acid (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022853 (Kistamicin A)


  Mrv1652307042108113D          

136146  0  0  0  0            999 V2000
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 39113  1  0  0  0  0
 40114  1  1  0  0  0
 41115  1  0  0  0  0
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 49119  1  0  0  0  0
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 56122  1  0  0  0  0
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 59124  1  0  0  0  0
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 73130  1  0  0  0  0
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 78133  1  0  0  0  0
 79134  1  1  0  0  0
 82135  1  0  0  0  0
 83136  1  0  0  0  0
M  END
Download

3D MOL for NP0022853 (Kistamicin A)

     RDKit          3D

136146  0  0  0  0  0  0  0  0999 V2000
    5.8804    2.9903    0.8467 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1730    2.4455    0.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1581    3.3733   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5060    4.5704    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4797    4.5332    1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8804    5.6834    2.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2833    6.8966    2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6724    8.0494    2.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836    6.9362    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9179    5.8037    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161    1.1119   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2840    0.9096   -0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -0.0005   -0.0974 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7414   -1.2455   -0.7389 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3560   -2.1510    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637   -2.0455    1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2691   -0.9027    2.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555   -0.9570    2.8894 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278   -2.0845    2.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -2.4660    2.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -3.5765    2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709   -4.3165    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235   -3.9255    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511   -2.8143    1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -3.4612    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   -2.6870    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309   -2.5413   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -3.2411   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -3.9878    1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -4.0966    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -4.8585    2.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879   -4.7051    1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686   -3.7922    1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -3.1730    2.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951   -2.2514    3.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230   -1.9613    2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778   -2.6203    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -3.5424    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5353   -0.7436    2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6329    0.5290    1.9949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3871    0.3441    1.3265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    0.8252    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    1.5178    1.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    0.8271   -0.8315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3757   -0.4540   -1.2839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -0.9622   -2.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904   -0.8874   -3.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -1.6390   -1.8129 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9875   -0.7578   -2.0982 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -0.7709   -2.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670    0.0608   -1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950   -1.5801   -2.7880 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8056   -2.8813   -3.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -3.9456   -2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -5.2130   -2.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -6.2053   -1.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -5.4032   -3.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -4.3337   -4.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797   -4.6035   -5.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256   -3.1161   -4.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799   -1.5492   -2.4903 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070   -1.9143   -1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564   -3.2223   -1.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154    1.4185   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1329    0.6595   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3184    1.2682   -2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3565    2.6140   -2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3116    3.3714   -2.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    5.1282   -2.7877 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0811    2.7738   -1.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6980    3.1197   -3.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4212    3.4073   -1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3392    2.6121   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0040    3.0542    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1706    1.5865    1.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6225    2.2146    2.4552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3555    1.7720    2.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5549    2.7535    1.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    2.5314    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348    2.8073    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8293    3.7042   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098    2.7375   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0086    3.6222    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
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 79134  1  1
 82135  1  0
 83136  1  0
M  END
Download

3D SDF for NP0022853 (Kistamicin A)


  Mrv1652307042108113D          

136146  0  0  0  0            999 V2000
    5.8804    2.9903    0.8467 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.1730    2.4455    0.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1581    3.3733   -0.0759 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5060    4.5704    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4797    4.5332    1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8804    5.6834    2.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2833    6.8966    2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6724    8.0494    2.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836    6.9362    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9179    5.8037    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161    1.1119   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2840    0.9096   -0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0022853

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])C([H])([H])C4=C([H])N([H])C5=C([H])C(=C([H])C([H])=C45)C4=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3[H])C2([H])[H])=C4O[H])C2=C([H])C(O[H])=C([H])C(O[H])=C2[H])C2=C([H])C([H])=C(OC3=C(O[H])C([H])=C([H])C1=C3[H])C(Cl)=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C61H51ClN8O15/c62-41-20-30-7-14-47(41)85-48-23-31(6-13-46(48)74)53(61(82)83)70-56(77)44-16-28-3-10-38(11-4-28)84-49-24-33-19-40(54(49)75)29-5-12-39-34(26-64-43(39)21-29)22-45(65-55(76)42(63)15-27-1-8-35(71)9-2-27)57(78)67-51(32-17-36(72)25-37(73)18-32)59(80)69-52(33)60(81)68-50(30)58(79)66-44/h1-14,17-21,23-26,42,44-45,50-53,64,71-75H,15-16,22,63H2,(H,65,76)(H,66,79)(H,67,78)(H,68,81)(H,69,80)(H,70,77)(H,82,83)/t42-,44-,45+,50+,51+,52+,53+/m1/s1

> <INCHI_KEY>
UFHMIPMOTWJTKL-UHFFFAOYSA-N

> <FORMULA>
C61H51ClN8O15

> <MOLECULAR_WEIGHT>
1171.57

> <EXACT_MASS>
1170.3162407

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
118.46721592474506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(22S,28S,31S,42S)-22-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-48-chloro-25-(3,5-dihydroxyphenyl)-38,51-dihydroxy-23,26,29,44,46-pentaoxo-7,36-dioxa-18,24,27,30,43,45-hexaazanonacyclo[29.13.2.2^{3,6}.2^{32,35}.1^{8,12}.1^{13,17}.1^{37,41}.0^{10,28}.0^{16,20}]tripentaconta-3,5,8(51),9,11,13,15,17(50),19,32,34,37,39,41(47),48,52-hexadecaene-42-carboxylic acid

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.2887947595028617

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.049881625380918

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0382216610935147

> <JCHEM_PKA_STRONGEST_BASIC>
7.507060129393801

> <JCHEM_POLAR_SURFACE_AREA>
373.31999999999994

> <JCHEM_REFRACTIVITY>
302.8343000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(22S,28S,31S,42S)-22-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-48-chloro-25-(3,5-dihydroxyphenyl)-38,51-dihydroxy-23,26,29,44,46-pentaoxo-7,36-dioxa-18,24,27,30,43,45-hexaazanonacyclo[29.13.2.2^{3,6}.2^{32,35}.1^{8,12}.1^{13,17}.1^{37,41}.0^{10,28}.0^{16,20}]tripentaconta-3,5,8(51),9,11,13,15,17(50),19,32,34,37,39,41(47),48,52-hexadecaene-42-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022853 (Kistamicin A)

     RDKit          3D

136146  0  0  0  0  0  0  0  0999 V2000
    5.8804    2.9903    0.8467 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1730    2.4455    0.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1581    3.3733   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5060    4.5704    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4797    4.5332    1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8804    5.6834    2.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2833    6.8966    2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6724    8.0494    2.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836    6.9362    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9179    5.8037    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1161    1.1119   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2840    0.9096   -0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -0.0005   -0.0974 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7414   -1.2455   -0.7389 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3560   -2.1510    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637   -2.0455    1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2691   -0.9027    2.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555   -0.9570    2.8894 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278   -2.0845    2.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -2.4660    2.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -3.5765    2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709   -4.3165    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235   -3.9255    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511   -2.8143    1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -3.4612    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   -2.6870    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309   -2.5413   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -3.2411   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -3.9878    1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -4.0966    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -4.8585    2.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879   -4.7051    1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686   -3.7922    1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -3.1730    2.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951   -2.2514    3.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230   -1.9613    2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3778   -2.6203    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -3.5424    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5353   -0.7436    2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6329    0.5290    1.9949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3871    0.3441    1.3265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    0.8252    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    1.5178    1.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    0.8271   -0.8315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3757   -0.4540   -1.2839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -0.9622   -2.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904   -0.8874   -3.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -1.6390   -1.8129 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9875   -0.7578   -2.0982 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -0.7709   -2.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670    0.0608   -1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950   -1.5801   -2.7880 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8056   -2.8813   -3.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -3.9456   -2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -5.2130   -2.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -6.2053   -1.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -5.4032   -3.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -4.3337   -4.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797   -4.6035   -5.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256   -3.1161   -4.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799   -1.5492   -2.4903 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070   -1.9143   -1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564   -3.2223   -1.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154    1.4185   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1329    0.6595   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3184    1.2682   -2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3565    2.6140   -2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3116    3.3714   -2.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    5.1282   -2.7877 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0811    2.7738   -1.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6980    3.1197   -3.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4212    3.4073   -1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3392    2.6121   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0040    3.0542    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6996    4.2461    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8110    5.0538   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1068    4.5723   -1.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1951    5.3731   -3.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8816    2.5451    1.8438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8907    1.5211    2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6086    0.5235    2.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1706    1.5865    1.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6225    2.2146    2.4552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3555    1.7720    2.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5549    2.7535    1.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    2.5314    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348    2.8073    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6365    2.2720    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8293    3.7042   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098    2.7375   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0086    3.6222    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6504    5.5828    3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4295    8.6656    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590    7.9169    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299    5.8899   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594   -0.0224    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -0.9726   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120   -1.8133    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.1575    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9571   -0.0718    2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -0.2220    3.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   -1.7605    3.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878   -5.3390    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099   -4.7202    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -2.1290   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8500   -4.9224    3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26105  1  0
 28106  1  0
 31107  1  0
 34108  1  0
 35109  1  0
 37110  1  0
 38111  1  0
 39112  1  0
 39113  1  0
 40114  1  1
 41115  1  0
 44116  1  1
 45117  1  0
 48118  1  6
 49119  1  0
 52120  1  6
 54121  1  0
 56122  1  0
 57123  1  0
 59124  1  0
 60125  1  0
 61126  1  0
 65127  1  0
 66128  1  0
 70129  1  0
 73130  1  0
 75131  1  0
 76132  1  0
 78133  1  0
 79134  1  1
 82135  1  0
 83136  1  0
M  END
Download

PDB for NP0022853 (Kistamicin A)

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  N   UNK     0       5.880   2.990   0.847  0.00  0.00           N+0
HETATM    2  C   UNK     0       7.173   2.446   0.551  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.158   3.373  -0.076  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.506   4.570   0.690  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.480   4.533   1.646  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.880   5.683   2.336  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.283   6.897   2.052  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.672   8.049   2.720  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.284   6.936   1.070  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.918   5.804   0.421  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.116   1.112  -0.015  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.284   0.910  -0.697  0.00  0.00           O+0
HETATM   13  N   UNK     0       6.351  -0.001  -0.097  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.741  -1.246  -0.739  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.356  -2.151   0.409  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.364  -2.046   1.577  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.269  -0.903   2.303  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.056  -0.957   2.889  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.428  -2.084   2.539  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.059  -2.466   2.727  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.585  -3.576   2.081  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.471  -4.316   1.317  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.824  -3.926   1.130  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.251  -2.814   1.717  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.146  -3.461   1.428  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.087  -2.687   0.233  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.031  -2.541  -0.575  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.164  -3.241  -0.122  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.167  -3.988   1.033  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.020  -4.097   1.794  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.009  -4.859   2.957  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.288  -4.705   1.619  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.469  -3.792   1.802  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.717  -3.173   2.973  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.795  -2.251   3.110  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.623  -1.961   2.038  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.378  -2.620   0.851  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.285  -3.542   0.748  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.535  -0.744   2.018  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.633   0.529   1.995  0.00  0.00           C+0
HETATM   41  N   UNK     0      -4.387   0.344   1.327  0.00  0.00           N+0
HETATM   42  C   UNK     0      -3.342   0.825   0.606  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.426   1.518   1.317  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.848   0.827  -0.832  0.00  0.00           C+0
HETATM   45  N   UNK     0      -2.376  -0.454  -1.284  0.00  0.00           N+0
HETATM   46  C   UNK     0      -1.367  -0.962  -2.064  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.490  -0.887  -3.383  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.054  -1.639  -1.813  0.00  0.00           C+0
HETATM   49  N   UNK     0       0.988  -0.758  -2.098  0.00  0.00           N+0
HETATM   50  C   UNK     0       2.411  -0.771  -2.043  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.967   0.061  -1.212  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.395  -1.580  -2.788  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.806  -2.881  -3.205  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.934  -3.946  -2.335  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.407  -5.213  -2.581  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.603  -6.205  -1.633  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.727  -5.403  -3.758  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.584  -4.334  -4.668  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.880  -4.604  -5.839  0.00  0.00           O+0
HETATM   60  C   UNK     0       2.126  -3.116  -4.362  0.00  0.00           C+0
HETATM   61  N   UNK     0       4.780  -1.549  -2.490  0.00  0.00           N+0
HETATM   62  C   UNK     0       5.807  -1.914  -1.628  0.00  0.00           C+0
HETATM   63  O   UNK     0       6.056  -3.222  -1.570  0.00  0.00           O+0
HETATM   64  C   UNK     0      -4.015   1.419  -1.664  0.00  0.00           C+0
HETATM   65  C   UNK     0      -5.133   0.660  -1.918  0.00  0.00           C+0
HETATM   66  C   UNK     0      -6.318   1.268  -2.423  0.00  0.00           C+0
HETATM   67  C   UNK     0      -6.356   2.614  -2.657  0.00  0.00           C+0
HETATM   68  C   UNK     0      -5.312   3.371  -2.455  0.00  0.00           C+0
HETATM   69 Cl   UNK     0      -4.975   5.128  -2.788  0.00  0.00          Cl+0
HETATM   70  C   UNK     0      -4.081   2.774  -1.937  0.00  0.00           C+0
HETATM   71  O   UNK     0      -7.698   3.120  -3.074  0.00  0.00           O+0
HETATM   72  C   UNK     0      -8.421   3.407  -1.792  0.00  0.00           C+0
HETATM   73  C   UNK     0      -8.339   2.612  -0.685  0.00  0.00           C+0
HETATM   74  C   UNK     0      -9.004   3.054   0.477  0.00  0.00           C+0
HETATM   75  C   UNK     0      -9.700   4.246   0.361  0.00  0.00           C+0
HETATM   76  C   UNK     0      -9.811   5.054  -0.753  0.00  0.00           C+0
HETATM   77  C   UNK     0      -9.107   4.572  -1.890  0.00  0.00           C+0
HETATM   78  O   UNK     0      -9.195   5.373  -3.013  0.00  0.00           O+0
HETATM   79  C   UNK     0      -8.882   2.545   1.844  0.00  0.00           C+0
HETATM   80  C   UNK     0      -9.891   1.521   2.109  0.00  0.00           C+0
HETATM   81  O   UNK     0      -9.609   0.524   2.835  0.00  0.00           O+0
HETATM   82  O   UNK     0     -11.171   1.587   1.593  0.00  0.00           O+0
HETATM   83  N   UNK     0      -7.622   2.215   2.455  0.00  0.00           N+0
HETATM   84  C   UNK     0      -6.356   1.772   2.085  0.00  0.00           C+0
HETATM   85  O   UNK     0      -5.555   2.753   1.708  0.00  0.00           O+0
HETATM   86  H   UNK     0       5.496   2.531   1.706  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.235   2.807   0.047  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.636   2.272   1.611  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.829   3.704  -1.098  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.110   2.737  -0.184  0.00  0.00           H+0
HETATM   91  H   UNK     0      10.009   3.622   1.933  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.650   5.583   3.083  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.430   8.666   2.395  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.859   7.917   0.886  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.130   5.890  -0.332  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.359  -0.022   0.305  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.742  -0.973  -1.225  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.312  -1.813   0.713  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.316  -3.158   0.023  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.957  -0.072   2.482  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.655  -0.222   3.527  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.584  -1.761   3.483  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.388  -5.339   0.816  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.310  -4.720   0.513  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.049  -2.129  -0.056  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.128  -3.384  -0.716  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.850  -4.922   3.483  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.193  -3.250   3.952  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.786  -1.936   4.182  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.887  -2.655  -0.151  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.329  -3.971  -0.280  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.180  -0.572   1.185  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.179  -0.625   2.900  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.280   0.296   3.166  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.103  -0.754   1.562  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.918   1.417  -0.875  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.140  -1.133  -0.847  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.118  -2.295  -2.754  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.614   0.214  -2.442  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.304  -1.030  -3.874  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.462  -3.826  -1.403  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.171  -7.128  -1.804  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.319  -6.370  -3.945  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.117  -4.458  -5.833  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.010  -2.288  -5.072  0.00  0.00           H+0
HETATM  126  H   UNK     0       5.240  -0.986  -3.404  0.00  0.00           H+0
HETATM  127  H   UNK     0      -5.396  -0.420  -1.847  0.00  0.00           H+0
HETATM  128  H   UNK     0      -7.089   0.466  -2.611  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.398   3.618  -1.874  0.00  0.00           H+0
HETATM  130  H   UNK     0      -7.912   1.564  -0.665  0.00  0.00           H+0
HETATM  131  H   UNK     0     -10.272   4.683   1.220  0.00  0.00           H+0
HETATM  132  H   UNK     0     -10.368   5.963  -0.794  0.00  0.00           H+0
HETATM  133  H   UNK     0      -9.713   6.214  -3.050  0.00  0.00           H+0
HETATM  134  H   UNK     0      -9.290   3.403   2.517  0.00  0.00           H+0
HETATM  135  H   UNK     0     -11.846   0.833   1.627  0.00  0.00           H+0
HETATM  136  H   UNK     0      -7.757   2.403   3.533  0.00  0.00           H+0
CONECT    1    2   86   87                                                  
CONECT    2    1    3   11   88                                             
CONECT    3    2    4   89   90                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6   91                                                  
CONECT    6    5    7   92                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   93                                                       
CONECT    9    7   10   94                                                  
CONECT   10    9    4   95                                                  
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   96                                                  
CONECT   14   13   15   62   97                                             
CONECT   15   14   16   98   99                                             
CONECT   16   15   17   24                                                  
CONECT   17   16   18  100                                                  
CONECT   18   17   19  101                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21  102                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23  103                                                  
CONECT   23   22   24  104                                                  
CONECT   24   23   16   19                                                  
CONECT   25   21   26   30                                                  
CONECT   26   25   27  105                                                  
CONECT   27   26   28   48                                                  
CONECT   28   27   29  106                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31   25                                                  
CONECT   31   30  107                                                       
CONECT   32   29   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35  108                                                  
CONECT   35   34   36  109                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38  110                                                  
CONECT   38   37   33  111                                                  
CONECT   39   36   40  112  113                                             
CONECT   40   39   41   84  114                                             
CONECT   41   40   42  115                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   64  116                                             
CONECT   45   44   46  117                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   27  118                                             
CONECT   49   48   50  119                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   61  120                                             
CONECT   53   52   54   60                                                  
CONECT   54   53   55  121                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55  122                                                       
CONECT   57   55   58  123                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58  124                                                       
CONECT   60   58   53  125                                                  
CONECT   61   52   62  126                                                  
CONECT   62   61   63   14                                                  
CONECT   63   62                                                            
CONECT   64   44   65   70                                                  
CONECT   65   64   66  127                                                  
CONECT   66   65   67  128                                                  
CONECT   67   66   68   71                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   64  129                                                  
CONECT   71   67   72                                                       
CONECT   72   71   73   77                                                  
CONECT   73   72   74  130                                                  
CONECT   74   73   75   79                                                  
CONECT   75   74   76  131                                                  
CONECT   76   75   77  132                                                  
CONECT   77   76   78   72                                                  
CONECT   78   77  133                                                       
CONECT   79   74   80   83  134                                             
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80  135                                                       
CONECT   83   79   84  136                                                  
CONECT   84   83   85   40                                                  
CONECT   85   84                                                            
CONECT   86    1                                                            
CONECT   87    1                                                            
CONECT   88    2                                                            
CONECT   89    3                                                            
CONECT   90    3                                                            
CONECT   91    5                                                            
CONECT   92    6                                                            
CONECT   93    8                                                            
CONECT   94    9                                                            
CONECT   95   10                                                            
CONECT   96   13                                                            
CONECT   97   14                                                            
CONECT   98   15                                                            
CONECT   99   15                                                            
CONECT  100   17                                                            
CONECT  101   18                                                            
CONECT  102   20                                                            
CONECT  103   22                                                            
CONECT  104   23                                                            
CONECT  105   26                                                            
CONECT  106   28                                                            
CONECT  107   31                                                            
CONECT  108   34                                                            
CONECT  109   35                                                            
CONECT  110   37                                                            
CONECT  111   38                                                            
CONECT  112   39                                                            
CONECT  113   39                                                            
CONECT  114   40                                                            
CONECT  115   41                                                            
CONECT  116   44                                                            
CONECT  117   45                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   52                                                            
CONECT  121   54                                                            
CONECT  122   56                                                            
CONECT  123   57                                                            
CONECT  124   59                                                            
CONECT  125   60                                                            
CONECT  126   61                                                            
CONECT  127   65                                                            
CONECT  128   66                                                            
CONECT  129   70                                                            
CONECT  130   73                                                            
CONECT  131   75                                                            
CONECT  132   76                                                            
CONECT  133   78                                                            
CONECT  134   79                                                            
CONECT  135   82                                                            
CONECT  136   83                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  292    0
END
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3D PDB for NP0022853 (Kistamicin A)

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SMILES for NP0022853 (Kistamicin A)
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])C([H])([H])C4=C([H])N([H])C5=C([H])C(=C([H])C([H])=C45)C4=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3[H])C2([H])[H])=C4O[H])C2=C([H])C(O[H])=C([H])C(O[H])=C2[H])C2=C([H])C([H])=C(OC3=C(O[H])C([H])=C([H])C1=C3[H])C(Cl)=C2[H]
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INCHI for NP0022853 (Kistamicin A)
InChI=1S/C61H51ClN8O15/c62-41-20-30-7-14-47(41)85-48-23-31(6-13-46(48)74)53(61(82)83)70-56(77)44-16-28-3-10-38(11-4-28)84-49-24-33-19-40(54(49)75)29-5-12-39-34(26-64-43(39)21-29)22-45(65-55(76)42(63)15-27-1-8-35(71)9-2-27)57(78)67-51(32-17-36(72)25-37(73)18-32)59(80)69-52(33)60(81)68-50(30)58(79)66-44/h1-14,17-21,23-26,42,44-45,50-53,64,71-75H,15-16,22,63H2,(H,65,76)(H,66,79)(H,67,78)(H,68,81)(H,69,80)(H,70,77)(H,82,83)/t42-,44-,45+,50+,51+,52+,53+/m1/s1
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Synonyms
ValueSource
22-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-34-chloro-25-(3,5-dihydroxyphenyl)-23,26,29,38,44,46,51-heptahydroxy-7,36-dioxa-18,24,27,30,43,45-hexaazanonacyclo[29.13.2.2,.2,.1,.1,.1,.0,.0,]tripentaconta-3,5,8,10,12(51),13(50),14,16,19,23,26,29,32,34,37,39,41(47),43,45,48,52-henicosaene-42-carboxylateGenerator
22-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-34-chloro-25-(3,5-dihydroxyphenyl)-23,26,29,38,44,46,51-heptahydroxy-7,36-dioxa-18,24,27,30,43,45-hexaazanonacyclo[29.13.2.2³,⁶.2³²,³⁵.1⁸,¹².1¹³,¹⁷.1³⁷,⁴¹.0¹⁰,²⁸.0¹⁶,²⁰]tripentaconta-3,5,8,10,12(51),13(50),14,16,19,23,26,29,32,34,37,39,41(47),43,45,48,52-henicosaene-42-carboxylateGenerator
Chemical FormulaC61H51ClN8O15
Average Mass1171.5700 Da
Monoisotopic Mass1170.31624 Da
IUPAC Name(22S,28S,31S,42S)-22-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-48-chloro-25-(3,5-dihydroxyphenyl)-38,51-dihydroxy-23,26,29,44,46-pentaoxo-7,36-dioxa-18,24,27,30,43,45-hexaazanonacyclo[29.13.2.2^{3,6}.2^{32,35}.1^{8,12}.1^{13,17}.1^{37,41}.0^{10,28}.0^{16,20}]tripentaconta-3,5,8(51),9,11,13,15,17(50),19,32,34,37,39,41(47),48,52-hexadecaene-42-carboxylic acid
Traditional Name(22S,28S,31S,42S)-22-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-48-chloro-25-(3,5-dihydroxyphenyl)-38,51-dihydroxy-23,26,29,44,46-pentaoxo-7,36-dioxa-18,24,27,30,43,45-hexaazanonacyclo[29.13.2.2^{3,6}.2^{32,35}.1^{8,12}.1^{13,17}.1^{37,41}.0^{10,28}.0^{16,20}]tripentaconta-3,5,8(51),9,11,13,15,17(50),19,32,34,37,39,41(47),48,52-hexadecaene-42-carboxylic acid
CAS Registry NumberNot Available
SMILES
NC(CC1=CC=C(O)C=C1)C(=O)NC1CC2=CNC3=C2C=CC(=C3)C2=C(O)C3=CC(=C2)C(NC(=O)C(NC1=O)C1=CC(O)=CC(O)=C1)C(=O)NC1C2=CC(Cl)=C(OC4=CC(=CC=C4O)C(NC(=O)C(CC4=CC=C(O3)C=C4)NC1=O)C(O)=O)C=C2
InChI Identifier
InChI=1S/C61H51ClN8O15/c62-41-20-30-7-14-47(41)85-48-23-31(6-13-46(48)74)53(61(82)83)70-56(77)44-16-28-3-10-38(11-4-28)84-49-24-33-19-40(54(49)75)29-5-12-39-34(26-64-43(39)21-29)22-45(65-55(76)42(63)15-27-1-8-35(71)9-2-27)57(78)67-51(32-17-36(72)25-37(73)18-32)59(80)69-52(33)60(81)68-50(30)58(79)66-44/h1-14,17-21,23-26,42,44-45,50-53,64,71-75H,15-16,22,63H2,(H,65,76)(H,66,79)(H,67,78)(H,68,81)(H,69,80)(H,70,77)(H,82,83)
InChI KeyUFHMIPMOTWJTKL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
MicrotetrasporaNPAtlas
Microtetraspora parvosata subsp. kistnae nov. (ATCC 55076)-
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
logP2.95ALOGPS
logP2.29ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)3.04ChemAxon
pKa (Strongest Basic)7.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area373.32 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity302.83 m³·mol⁻¹ChemAxon
Polarizability118.47 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA017605  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17288141  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16198982  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Naruse N, Tenmyo O, Kobaru S, Hatori M, Tomita K, Hamagishi Y, Oki T: New antiviral antibiotics, kistamicins A and B. I. Taxonomy, production, isolation, physico-chemical properties and biological activities. J Antibiot (Tokyo). 1993 Dec;46(12):1804-11. doi: 10.7164/antibiotics.46.1804. [PubMed:8294237  ] 
  2. Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398  ] 
  3. Authors unspecified: Ozanimod. 2012. [PubMed:34383397  ] 
  4. Authors unspecified: Ponesimod. 2012. [PubMed:34383396  ] 
  5. Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147  ] 
  6. Rossouw HM, Nagel SE, Pillay TS: Comparability of 11 different equations for estimating LDL cholesterol on different analysers. Clin Chem Lab Med. 2021 Aug 11. pii: cclm-2021-0747. doi: 10.1515/cclm-2021-0747. [PubMed:34384146  ] 
  7. Winkel P, Hilden J, Jakobsen JC, Lindschou J, Jensen GB, Kjoller E, Sajadieh A, Kastrup J, Kolmos HJ, Larsson A, Arnlov J, Bjerre M, Gluud C: A screening method to spot biomarkers that may warn of serious events in a chronic disease - illustrated by cardiological CLARICOR trial data. Clin Chem Lab Med. 2021 Aug 12. pii: cclm-2021-0333. doi: 10.1515/cclm-2021-0333. [PubMed:34384145  ] 
  8. Lombardi Y, Hiesse C, Ridel C, Touzot M: From combined heart-kidney to kidney transplantation program: what nephrologists should know about dilated cardiomyopathy. Transpl Int. 2021 Aug;34(8):1573-1575. doi: 10.1111/tri.13948. [PubMed:34384144  ] 
  9. Anderson LL, Heblinski M, Absalom NL, Hawkins NA, Bowen M, Benson MJ, Zhang F, Bahceci D, Doohan PT, Chebib M, McGregor IS, Kearney JA, Arnold JC: Cannabigerolic acid, a major biosynthetic precursor molecule in cannabis, exhibits divergent effects on seizures in mouse models of epilepsy. Br J Pharmacol. 2021 Aug 12. doi: 10.1111/bph.15661. [PubMed:34384142  ] 
  10. Kennedy LJ, Cukier S, Khoury L, Steeves D: 'You drink at home so they can go to work safely': A case study exploring alcohol marketing during the COVID-19 pandemic. Drug Alcohol Rev. 2021 Aug 12. doi: 10.1111/dar.13374. [PubMed:34384143  ] 
  11. Voerman E, Jaddoe VWV, Shokry E, Ruijter GJG, Felix JF, Koletzko B, Gaillard R: Associations of maternal and infant metabolite profiles with foetal growth and the odds of adverse birth outcomes. Pediatr Obes. 2021 Aug 12:e12844. doi: 10.1111/ijpo.12844. [PubMed:34384140  ] 
  12. Milakovic L, Hintermeier P, Liu Y, Barath E, Lercher J: Influence of intracrystalline ionic strength in MFI zeolites on aqueous phase dehydration of methylcyclohexanols. Angew Chem Int Ed Engl. 2021 Aug 12. doi: 10.1002/anie.202107947. [PubMed:34384139  ] 
  13. Chou KT, Tsai YL, Yeh WY, Chen YM, Huang N, Cheng HM: Risk of work-related injury in workers with obstructive sleep apnea: A systematic review and meta-analysis. J Sleep Res. 2021 Aug 12:e13446. doi: 10.1111/jsr.13446. [PubMed:34384138  ]