Np mrd loader

Showing NP-Card for Thioplabin C (NP0004119)

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Record Information
Version2.0
Created at2020-12-09 01:36:54 UTC
Updated at2021-07-15 16:48:17 UTC
NP-MRD IDNP0004119
Secondary Accession NumbersNone
Natural Product Identification
Common NameThioplabin C
Provided ByNPAtlasNPAtlas Logo
Description Thioplabin C is found in Streptomyces. Based on a literature review very few articles have been published on 2-{[2-({2-[(2-{[(17E)-12,15,22,29,36,39-hexahydroxy-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-17-(2-methylpropylidene)-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1⁸,¹¹.1¹⁸,²¹.1²⁵,²⁸.1³²,³⁵.0²,⁷]Nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}-1-hydroxyprop-2-en-1-ylidene)amino]-1-hydroxyprop-2-en-1-ylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}prop-2-enoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004119 (Thioplabin C)


  Mrv1652307012117503D          

138144  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0004119 (Thioplabin C)

     RDKit          3D

138144  0  0  0  0  0  0  0  0999 V2000
   15.7825    2.4269   -4.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6970    1.8845   -4.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3193    1.7926   -2.7412 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    2.2909   -1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2793    2.8041   -2.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9764    2.3390   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1201    2.8933    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9780    1.9910    0.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7128    1.4604    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9900    1.1227   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    1.2345    1.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7723    1.5002    2.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015    0.8151    1.9354 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0189    0.6513    3.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8264    0.8891    4.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7216    0.3172    3.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441    0.3190    4.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5253   -0.0278    2.8441 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118   -0.3249    3.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397   -0.2745    4.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -0.7383    3.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.5769    4.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3590   -1.4647    2.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0702   -0.2577   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6284    1.2920   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    0.9277    0.4699 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    2.3531   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    2.4650   -2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    3.2773   -0.5399 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6586    4.8295   -1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0308    3.3036   -0.9003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2491    4.0795   -0.0427 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.2156   -1.7673    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004119 (Thioplabin C)


  Mrv1652307012117503D          

138144  0  0  0  0            999 V2000
   15.7825    2.4269   -4.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6970    1.8845   -4.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3193    1.7926   -2.7412 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    2.2909   -1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2793    2.8041   -2.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9764    2.3390   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1201    2.8933    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9780    1.9910    0.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7128    1.4604    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004119

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C1=C([H])C([H])=C2C3=NC(=C([H])S3)C(=O)N([H])[C@@]([H])(C(=O)N([H])\C(=C(/[H])C([H])(C([H])([H])[H])C([H])([H])[H])C3=NC(=C([H])O3)C(=O)N([H])C([H])([H])C3=NC(=C([H])S3)C(=O)N([H])[C@@]([H])(C3=NC(=C([H])S3)C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C3=NC(=C([H])O3)C2=N1)C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C54H50N16O15S3/c1-20(2)13-31-51-67-33(16-85-51)44(76)55-14-37-63-34(17-86-37)46(78)61-26(8)52-68-35(18-87-52)47(79)59-24(6)42(74)60-25(7)50-66-32(15-84-50)39-29(53-69-36(19-88-53)48(80)70-38(28(10)71)49(81)65-31)11-12-30(64-39)45(77)58-23(5)41(73)56-21(3)40(72)57-22(4)43(75)62-27(9)54(82)83/h11-13,15-20,26,28,38,71H,3-7,9,14H2,1-2,8,10H3,(H,55,76)(H,56,73)(H,57,72)(H,58,77)(H,59,79)(H,60,74)(H,61,78)(H,62,75)(H,65,81)(H,70,80)(H,82,83)/b31-13+/t26-,28+,38-/m1/s1

> <INCHI_KEY>
QVRLYADTMJWIFG-IURWMYGYSA-N

> <FORMULA>
C54H50N16O15S3

> <MOLECULAR_WEIGHT>
1259.27

> <EXACT_MASS>
1258.280368496

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
127.716308952417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[2-(2-{[(14R,17E,31R)-14-[(1S)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-17-(2-methylpropylidene)-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamido]prop-2-enamido}prop-2-enoic acid

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
-1.1733501383333325

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.652024964121162

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.982210543665363

> <JCHEM_POLAR_SURFACE_AREA>
452.14999999999986

> <JCHEM_REFRACTIVITY>
322.4206

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-(2-{[(14R,17E,31R)-14-[(1S)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-17-(2-methylpropylidene)-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamido]prop-2-enamido}prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004119 (Thioplabin C)

     RDKit          3D

138144  0  0  0  0  0  0  0  0999 V2000
   15.7825    2.4269   -4.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6970    1.8845   -4.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3193    1.7926   -2.7412 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    2.2909   -1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2793    2.8041   -2.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9764    2.3390   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1201    2.8933    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9780    1.9910    0.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7128    1.4604    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9900    1.1227   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    1.2345    1.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7723    1.5002    2.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015    0.8151    1.9354 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0189    0.6513    3.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8264    0.8891    4.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7216    0.3172    3.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441    0.3190    4.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5253   -0.0278    2.8441 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118   -0.3249    3.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397   -0.2745    4.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -0.7383    3.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.5769    4.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163   -1.9176    3.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -1.4647    2.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546   -0.6754    1.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033   -0.3298    2.1019 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -0.0419    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -0.2577   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    0.5586   -1.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    1.2920   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    0.9277    0.4699 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    2.3531   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    2.4650   -2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    3.2773   -0.5399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096    2.9158    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    3.5608    1.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094    1.8557    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    1.1818    1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    1.4951   -0.7300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    2.3711   -1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808    2.1601   -2.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    3.5058   -1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    4.8295   -1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0839    5.6070   -1.3862 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8894    4.2459   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308    3.3036   -0.9003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2491    4.0795   -0.0427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2309    4.9842    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1896    4.6665   -0.9965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4392    4.1434   -1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4574    4.9324   -1.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6531    2.7820   -1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7841    2.0239   -1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4890    0.6147   -2.6235 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9676    1.0519   -3.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7676    2.2334   -2.7525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9505    0.3980   -4.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5900   -0.6254   -4.9850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2747   -1.9808   -4.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1607   -2.6343   -6.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0416   -2.7784   -3.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9276   -4.1423   -3.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7350   -4.3272   -2.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7210   -3.1450   -1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9057   -2.1692   -2.5533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5345   -2.8309   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3000   -3.5135    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2713   -4.5365    0.2425 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5757   -4.2483    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8289   -5.8994    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6333   -1.8871    0.3379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2156   -1.7673    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7518   -0.9487   -0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216   -2.4520    1.1206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8259   -3.5054    2.0216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1295   -4.7935    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929   -2.9397    2.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -2.8791    0.4368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -3.4767    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -4.7514    0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -2.9571    2.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383   -3.1224    3.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   -2.4538    4.2520 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989   -1.9960    2.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484   -2.3938    1.8784 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7689    1.2292   -5.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7263    0.6949   -4.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0866    1.2323   -6.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8560    2.3735   -5.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5877    2.8848   -4.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3859    1.3266   -2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9328    3.1851   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0406    2.9662    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3058    2.2537    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7542    1.8569    3.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3395    1.3321    3.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2030    0.6368    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5806    0.5813    5.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8485    0.1115    5.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5423   -0.0347    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578   -1.9516    4.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685   -2.5904    4.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172   -1.0014   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    1.8171   -3.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    3.2286   -3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    4.3058   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    1.4176    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    0.3881    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480    0.4549   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    5.2391   -2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3852    3.0322    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4148    6.0449    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0681    4.7107    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2631    5.0108    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8608    5.5945   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6702    2.2693   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5098    1.2161   -4.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2048   -0.0706   -3.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3615   -0.3027   -5.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9927   -4.9125   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2680   -3.2982    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5435   -4.5240   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2930   -3.9262    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1294   -3.4633    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1325   -5.1756    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5747   -6.6916    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8268   -6.1938    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6518   -5.8303    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1792   -1.0911    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -1.6906    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742   -3.7416    2.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9758   -5.3524    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -4.6276    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -5.5183    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424   -3.5532    3.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286   -2.7723   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -3.6204    4.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9089    0.7768   -6.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  3
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  3
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
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M  END
Download

PDB for NP0004119 (Thioplabin C)

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      15.783   2.427  -4.585  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.697   1.885  -4.120  0.00  0.00           C+0
HETATM    3  N   UNK     0      14.319   1.793  -2.741  0.00  0.00           N+0
HETATM    4  C   UNK     0      15.154   2.291  -1.740  0.00  0.00           C+0
HETATM    5  O   UNK     0      16.279   2.804  -2.191  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.976   2.339  -0.340  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.120   2.893   0.291  0.00  0.00           C+0
HETATM    8  N   UNK     0      13.978   1.991   0.537  0.00  0.00           N+0
HETATM    9  C   UNK     0      12.713   1.460   0.549  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.990   1.123  -0.402  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.072   1.234   1.928  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.772   1.500   2.934  0.00  0.00           C+0
HETATM   13  N   UNK     0      10.701   0.815   1.935  0.00  0.00           N+0
HETATM   14  C   UNK     0      10.019   0.651   3.125  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.826   0.889   4.193  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.722   0.317   3.564  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.644   0.319   4.920  0.00  0.00           C+0
HETATM   18  N   UNK     0       7.525  -0.028   2.844  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.412  -0.325   3.610  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.440  -0.275   4.903  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.087  -0.738   3.136  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.396  -1.577   4.024  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.116  -1.918   3.817  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.359  -1.465   2.689  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.055  -0.675   1.859  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.403  -0.330   2.102  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.614  -0.042   0.577  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.070  -0.258  -0.734  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.460   0.559  -1.541  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.628   1.292  -0.805  0.00  0.00           C+0
HETATM   31  N   UNK     0       1.722   0.928   0.470  0.00  0.00           N+0
HETATM   32  C   UNK     0       0.742   2.353  -1.319  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.607   2.465  -2.672  0.00  0.00           C+0
HETATM   34  N   UNK     0       0.029   3.277  -0.540  0.00  0.00           N+0
HETATM   35  C   UNK     0      -0.810   2.916   0.575  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.643   3.561   1.632  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.809   1.856   0.478  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.096   1.182   1.574  0.00  0.00           C+0
HETATM   39  N   UNK     0      -2.450   1.495  -0.730  0.00  0.00           N+0
HETATM   40  C   UNK     0      -2.966   2.371  -1.711  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.581   2.160  -2.930  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.898   3.506  -1.487  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.659   4.830  -1.895  0.00  0.00           C+0
HETATM   44  S   UNK     0      -5.084   5.607  -1.386  0.00  0.00           S+0
HETATM   45  C   UNK     0      -5.889   4.246  -0.698  0.00  0.00           C+0
HETATM   46  N   UNK     0      -5.031   3.304  -0.900  0.00  0.00           N+0
HETATM   47  C   UNK     0      -7.249   4.080  -0.043  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.231   4.984   1.161  0.00  0.00           C+0
HETATM   49  N   UNK     0      -8.190   4.667  -0.997  0.00  0.00           N+0
HETATM   50  C   UNK     0      -9.439   4.143  -1.389  0.00  0.00           C+0
HETATM   51  O   UNK     0     -10.457   4.932  -1.228  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.653   2.782  -1.957  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.784   2.024  -1.710  0.00  0.00           C+0
HETATM   54  S   UNK     0     -10.489   0.615  -2.624  0.00  0.00           S+0
HETATM   55  C   UNK     0      -8.968   1.052  -3.265  0.00  0.00           C+0
HETATM   56  N   UNK     0      -8.768   2.233  -2.753  0.00  0.00           N+0
HETATM   57  C   UNK     0      -7.950   0.398  -4.181  0.00  0.00           C+0
HETATM   58  N   UNK     0      -8.590  -0.625  -4.985  0.00  0.00           N+0
HETATM   59  C   UNK     0      -8.275  -1.981  -4.956  0.00  0.00           C+0
HETATM   60  O   UNK     0      -8.161  -2.634  -6.026  0.00  0.00           O+0
HETATM   61  C   UNK     0      -8.042  -2.778  -3.727  0.00  0.00           C+0
HETATM   62  C   UNK     0      -7.928  -4.142  -3.489  0.00  0.00           C+0
HETATM   63  O   UNK     0      -7.735  -4.327  -2.210  0.00  0.00           O+0
HETATM   64  C   UNK     0      -7.721  -3.145  -1.631  0.00  0.00           C+0
HETATM   65  N   UNK     0      -7.906  -2.169  -2.553  0.00  0.00           N+0
HETATM   66  C   UNK     0      -7.535  -2.831  -0.193  0.00  0.00           C+0
HETATM   67  C   UNK     0      -8.300  -3.514   0.688  0.00  0.00           C+0
HETATM   68  C   UNK     0      -9.271  -4.537   0.243  0.00  0.00           C+0
HETATM   69  C   UNK     0     -10.576  -4.248   1.036  0.00  0.00           C+0
HETATM   70  C   UNK     0      -8.829  -5.899   0.792  0.00  0.00           C+0
HETATM   71  N   UNK     0      -6.633  -1.887   0.338  0.00  0.00           N+0
HETATM   72  C   UNK     0      -5.216  -1.767   0.298  0.00  0.00           C+0
HETATM   73  O   UNK     0      -4.752  -0.949  -0.563  0.00  0.00           O+0
HETATM   74  C   UNK     0      -4.222  -2.452   1.121  0.00  0.00           C+0
HETATM   75  C   UNK     0      -4.826  -3.505   2.022  0.00  0.00           C+0
HETATM   76  C   UNK     0      -5.130  -4.793   1.317  0.00  0.00           C+0
HETATM   77  O   UNK     0      -5.893  -2.940   2.661  0.00  0.00           O+0
HETATM   78  N   UNK     0      -3.004  -2.879   0.437  0.00  0.00           N+0
HETATM   79  C   UNK     0      -1.921  -3.477   1.145  0.00  0.00           C+0
HETATM   80  O   UNK     0      -1.667  -4.751   0.884  0.00  0.00           O+0
HETATM   81  C   UNK     0      -0.973  -2.957   2.158  0.00  0.00           C+0
HETATM   82  C   UNK     0      -1.238  -3.122   3.557  0.00  0.00           C+0
HETATM   83  S   UNK     0       0.121  -2.454   4.252  0.00  0.00           S+0
HETATM   84  C   UNK     0       0.999  -1.996   2.765  0.00  0.00           C+0
HETATM   85  N   UNK     0       0.148  -2.394   1.878  0.00  0.00           N+0
HETATM   86  C   UNK     0      13.769   1.229  -5.093  0.00  0.00           C+0
HETATM   87  O   UNK     0      12.726   0.695  -4.684  0.00  0.00           O+0
HETATM   88  O   UNK     0      14.087   1.232  -6.426  0.00  0.00           O+0
HETATM   89  H   UNK     0      15.856   2.373  -5.749  0.00  0.00           H+0
HETATM   90  H   UNK     0      16.588   2.885  -4.172  0.00  0.00           H+0
HETATM   91  H   UNK     0      13.386   1.327  -2.542  0.00  0.00           H+0
HETATM   92  H   UNK     0      16.933   3.185  -0.328  0.00  0.00           H+0
HETATM   93  H   UNK     0      16.041   2.966   1.353  0.00  0.00           H+0
HETATM   94  H   UNK     0      14.306   2.254   1.598  0.00  0.00           H+0
HETATM   95  H   UNK     0      13.754   1.857   3.103  0.00  0.00           H+0
HETATM   96  H   UNK     0      12.339   1.332   3.962  0.00  0.00           H+0
HETATM   97  H   UNK     0      10.203   0.637   1.014  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.581   0.581   5.499  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.848   0.112   5.494  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.542  -0.035   1.828  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.958  -1.952   4.894  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.668  -2.590   4.572  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.817  -1.001  -0.970  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.113   1.817  -3.356  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.015   3.229  -3.104  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.113   4.306  -0.798  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.603   1.418   2.495  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.812   0.388   1.618  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.548   0.455  -0.974  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.774   5.239  -2.426  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.385   3.032   0.161  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.415   6.045   0.840  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.068   4.711   1.847  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.263   5.011   1.693  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.861   5.595  -1.403  0.00  0.00           H+0
HETATM  116  H   UNK     0     -11.670   2.269  -1.083  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.510   1.216  -4.781  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.205  -0.071  -3.517  0.00  0.00           H+0
HETATM  119  H   UNK     0      -9.361  -0.303  -5.649  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.993  -4.912  -4.267  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.268  -3.298   1.764  0.00  0.00           H+0
HETATM  122  H   UNK     0      -9.543  -4.524  -0.792  0.00  0.00           H+0
HETATM  123  H   UNK     0     -10.293  -3.926   2.055  0.00  0.00           H+0
HETATM  124  H   UNK     0     -11.129  -3.463   0.482  0.00  0.00           H+0
HETATM  125  H   UNK     0     -11.133  -5.176   1.056  0.00  0.00           H+0
HETATM  126  H   UNK     0      -9.575  -6.692   0.642  0.00  0.00           H+0
HETATM  127  H   UNK     0      -7.827  -6.194   0.362  0.00  0.00           H+0
HETATM  128  H   UNK     0      -8.652  -5.830   1.884  0.00  0.00           H+0
HETATM  129  H   UNK     0      -7.179  -1.091   0.900  0.00  0.00           H+0
HETATM  130  H   UNK     0      -3.827  -1.691   1.877  0.00  0.00           H+0
HETATM  131  H   UNK     0      -4.074  -3.742   2.837  0.00  0.00           H+0
HETATM  132  H   UNK     0      -5.976  -5.352   1.779  0.00  0.00           H+0
HETATM  133  H   UNK     0      -5.314  -4.628   0.212  0.00  0.00           H+0
HETATM  134  H   UNK     0      -4.258  -5.518   1.312  0.00  0.00           H+0
HETATM  135  H   UNK     0      -6.242  -3.553   3.360  0.00  0.00           H+0
HETATM  136  H   UNK     0      -2.929  -2.772  -0.584  0.00  0.00           H+0
HETATM  137  H   UNK     0      -2.100  -3.620   4.027  0.00  0.00           H+0
HETATM  138  H   UNK     0      14.909   0.777  -6.805  0.00  0.00           H+0
CONECT    1    2   89   90                                                  
CONECT    2    1    3   86                                                  
CONECT    3    2    4   91                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6   92   93                                                  
CONECT    8    6    9   94                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11   95   96                                                  
CONECT   13   11   14   97                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   98   99                                                  
CONECT   18   16   19  100                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23  101                                                  
CONECT   23   22   24  102                                                  
CONECT   24   23   25   84                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28   31                                                  
CONECT   28   27   29  103                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   27                                                       
CONECT   32   30   33   34                                                  
CONECT   33   32  104  105                                                  
CONECT   34   32   35  106                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37  107  108                                                  
CONECT   39   37   40  109                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46                                                  
CONECT   43   42   44  110                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   42                                                       
CONECT   47   45   48   49  111                                             
CONECT   48   47  112  113  114                                             
CONECT   49   47   50  115                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   56                                                  
CONECT   53   52   54  116                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55   52                                                       
CONECT   57   55   58  117  118                                             
CONECT   58   57   59  119                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   65                                                  
CONECT   62   61   63  120                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64   61                                                       
CONECT   66   64   67   71                                                  
CONECT   67   66   68  121                                                  
CONECT   68   67   69   70  122                                             
CONECT   69   68  123  124  125                                             
CONECT   70   68  126  127  128                                             
CONECT   71   66   72  129                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   78  130                                             
CONECT   75   74   76   77  131                                             
CONECT   76   75  132  133  134                                             
CONECT   77   75  135                                                       
CONECT   78   74   79  136                                                  
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82   85                                                  
CONECT   82   81   83  137                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85   24                                                  
CONECT   85   84   81                                                       
CONECT   86    2   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86  138                                                       
CONECT   89    1                                                            
CONECT   90    1                                                            
CONECT   91    3                                                            
CONECT   92    7                                                            
CONECT   93    7                                                            
CONECT   94    8                                                            
CONECT   95   12                                                            
CONECT   96   12                                                            
CONECT   97   13                                                            
CONECT   98   17                                                            
CONECT   99   17                                                            
CONECT  100   18                                                            
CONECT  101   22                                                            
CONECT  102   23                                                            
CONECT  103   28                                                            
CONECT  104   33                                                            
CONECT  105   33                                                            
CONECT  106   34                                                            
CONECT  107   38                                                            
CONECT  108   38                                                            
CONECT  109   39                                                            
CONECT  110   43                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   53                                                            
CONECT  117   57                                                            
CONECT  118   57                                                            
CONECT  119   58                                                            
CONECT  120   62                                                            
CONECT  121   67                                                            
CONECT  122   68                                                            
CONECT  123   69                                                            
CONECT  124   69                                                            
CONECT  125   69                                                            
CONECT  126   70                                                            
CONECT  127   70                                                            
CONECT  128   70                                                            
CONECT  129   71                                                            
CONECT  130   74                                                            
CONECT  131   75                                                            
CONECT  132   76                                                            
CONECT  133   76                                                            
CONECT  134   76                                                            
CONECT  135   77                                                            
CONECT  136   78                                                            
CONECT  137   82                                                            
CONECT  138   88                                                            
MASTER        0    0    0    0    0    0    0    0  138    0  288    0
END
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3D PDB for NP0004119 (Thioplabin C)

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SMILES for NP0004119 (Thioplabin C)
[H]OC(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C1=C([H])C([H])=C2C3=NC(=C([H])S3)C(=O)N([H])[C@@]([H])(C(=O)N([H])\C(=C(/[H])C([H])(C([H])([H])[H])C([H])([H])[H])C3=NC(=C([H])O3)C(=O)N([H])C([H])([H])C3=NC(=C([H])S3)C(=O)N([H])[C@@]([H])(C3=NC(=C([H])S3)C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C3=NC(=C([H])O3)C2=N1)C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H]
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INCHI for NP0004119 (Thioplabin C)
InChI=1S/C54H50N16O15S3/c1-20(2)13-31-51-67-33(16-85-51)44(76)55-14-37-63-34(17-86-37)46(78)61-26(8)52-68-35(18-87-52)47(79)59-24(6)42(74)60-25(7)50-66-32(15-84-50)39-29(53-69-36(19-88-53)48(80)70-38(28(10)71)49(81)65-31)11-12-30(64-39)45(77)58-23(5)41(73)56-21(3)40(72)57-22(4)43(75)62-27(9)54(82)83/h11-13,15-20,26,28,38,71H,3-7,9,14H2,1-2,8,10H3,(H,55,76)(H,56,73)(H,57,72)(H,58,77)(H,59,79)(H,60,74)(H,61,78)(H,62,75)(H,65,81)(H,70,80)(H,82,83)/b31-13+/t26-,28+,38-/m1/s1
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Synonyms
ValueSource
2-{[2-({2-[(2-{[(17E)-12,15,22,29,36,39-hexahydroxy-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-17-(2-methylpropylidene)-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1,.1,.1,.1,.0,]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}-1-hydroxyprop-2-en-1-ylidene)amino]-1-hydroxyprop-2-en-1-ylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}prop-2-enoateGenerator
Chemical FormulaC54H50N16O15S3
Average Mass1259.2700 Da
Monoisotopic Mass1258.28037 Da
IUPAC Name2-{2-[2-(2-{[(14R,17E,31R)-14-[(1S)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-17-(2-methylpropylidene)-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamido]prop-2-enamido}prop-2-enoic acid
Traditional Name2-{2-[2-(2-{[(14R,17E,31R)-14-[(1S)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-17-(2-methylpropylidene)-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamido]prop-2-enamido}prop-2-enoic acid
CAS Registry NumberNot Available
SMILES
CC(C)\C=C1\NC(=O)C(NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)C2=COC(=N2)C(=C)NC(=O)C(=C)NC(=O)C2=CSC(=N2)C(C)NC(=O)C2=CSC(CNC(=O)C3=COC1=N3)=N2)C(C)O
InChI Identifier
InChI=1S/C54H50N16O15S3/c1-20(2)13-31-51-67-33(16-85-51)44(76)55-14-37-63-34(17-86-37)46(78)61-26(8)52-68-35(18-87-52)47(79)59-24(6)42(74)60-25(7)50-66-32(15-84-50)39-29(53-69-36(19-88-53)48(80)70-38(28(10)71)49(81)65-31)11-12-30(64-39)45(77)58-23(5)41(73)56-21(3)40(72)57-22(4)43(75)62-27(9)54(82)83/h11-13,15-20,26,28,38,71H,3-7,9,14H2,1-2,8,10H3,(H,55,76)(H,56,73)(H,57,72)(H,58,77)(H,59,79)(H,60,74)(H,61,78)(H,62,75)(H,65,81)(H,70,80)(H,82,83)/b31-13+
InChI KeyQVRLYADTMJWIFG-IURWMYGYSA-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
StreptomycesNPAtlas
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
logP3.32ALOGPS
logP-1.2ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.98ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area452.15 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity322.42 m³·mol⁻¹ChemAxon
Polarizability127.72 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA008280  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17313943  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101631780  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References