Np mrd loader

Showing NP-Card for YM-254892 (NP0005340)

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Record Information
Version1.0
Created at2020-12-09 02:36:21 UTC
Updated at2021-07-15 16:51:43 UTC
NP-MRD IDNP0005340
Secondary Accession NumbersNone
Natural Product Identification
Common NameYM-254892
Provided ByNPAtlasNPAtlas Logo
Description YM-254892 is found in Chromobacterium. It was first documented in 2004 (PMID: 15158780). Based on a literature review very few articles have been published on N-[(2S,3R)-1-[(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-18-benzyl-8,14-dihydroxy-21-[(1-hydroxyethylidene)amino]-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,11,17,20-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-7,13-dien-6-yl]-2-methylpropoxy]-3-hydroxy-4-methyl-1-oxopentan-2-yl]-2-(methylsulfanyl)ethanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0005340 (YM-254892)


  Mrv1652307012118023D          

141142  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0005340 (YM-254892)

     RDKit          3D

141142  0  0  0  0  0  0  0  0999 V2000
   -4.3992    5.3612   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1078    1.9859   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0005340 (YM-254892)


  Mrv1652307012118023D          

141142  0  0  0  0            999 V2000
   -4.3992    5.3612   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405    4.0476   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    3.7189    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525    4.4849    1.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    2.8005    0.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    2.1590   -0.8222 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0005340

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H71N7O15S/c1-23(2)38(57)35(50-33(56)22-70-15)46(64)69-39(24(3)4)36-44(62)54(13)37(29(9)66-14)47(65)67-28(8)34(49-30(10)55)45(63)68-32(21-31-19-17-16-18-20-31)43(61)53(12)26(6)40(58)48-25(5)42(60)52(11)27(7)41(59)51-36/h16-20,23-25,27-29,32,34-39,57H,6,21-22H2,1-5,7-15H3,(H,48,58)(H,49,55)(H,50,56)(H,51,59)/t25-,27-,28+,29+,32+,34-,35-,36-,37-,38+,39+/m0/s1

> <INCHI_KEY>
ORHDNZASJAMTPD-JXBUMTBVSA-N

> <FORMULA>
C47H71N7O15S

> <MOLECULAR_WEIGHT>
1006.18

> <EXACT_MASS>
1005.472885788

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
104.43428338209677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-18-benzyl-21-acetamido-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-6-yl]-2-methylpropyl (2S,3R)-3-hydroxy-4-methyl-2-[2-(methylsulfanyl)acetamido]pentanoate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
0.11278583533333181

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.78706383805114

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.353172469399272

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7625158036814158

> <JCHEM_POLAR_SURFACE_AREA>
285.69

> <JCHEM_REFRACTIVITY>
253.53310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-18-benzyl-21-acetamido-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-6-yl]-2-methylpropyl (2S,3R)-3-hydroxy-4-methyl-2-[2-(methylsulfanyl)acetamido]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0005340 (YM-254892)

     RDKit          3D

141142  0  0  0  0  0  0  0  0999 V2000
   -4.3992    5.3612   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405    4.0476   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    3.7189    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525    4.4849    1.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    2.8005    0.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    2.1590   -0.8222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4580    2.2192   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917    2.6664   -1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157    3.5062   -2.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805    2.3828   -0.6897 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078    1.9859   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595    2.4565    0.6477 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0227    3.6910    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.3079    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871    1.6067    2.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.0258    1.3107 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.0262    0.5101 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2265   -1.0818    0.6462 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9459    0.0609    0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    0.5895    1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0187   -0.0646    2.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    1.7926    1.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7075    1.9308    2.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862    0.8277    2.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5080   -0.2443    1.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6392    0.9103    3.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6503   -0.6057    3.3210 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016   -0.7769    1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547    1.9401   -0.3714 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2233    1.0004   -0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144    3.3078   -0.5574 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9415    4.4440   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5484    3.4343   -1.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -2.2830   -0.1452 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2824   -2.2862    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -2.2300   -1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -2.3745    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668   -2.5327    2.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -3.4153    0.2873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -4.7519    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -3.2005   -0.8948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5978   -4.3834   -1.5706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2493   -3.9117   -2.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -5.2791   -2.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   -6.6146   -1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -2.1267   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -1.4865   -1.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -1.9382    0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -2.3667    1.4451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6795   -3.8103    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -1.7693    1.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2761   -2.4368   -0.1362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629   -1.9046   -1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0203   -2.8093   -2.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707   -0.7078   -1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395   -0.2935    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    0.0654    1.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344    0.5098    0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8653    1.0629    0.7540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8750   -0.0521    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2838    0.2697    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7545    0.2908    2.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1021    0.5275    2.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9950    0.7476    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5076    0.7232    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1847    0.4900   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2018    2.2806   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5023    2.4747    0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406    3.1936   -0.7485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8663    3.3390   -2.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2355    5.7262   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259    6.0492   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    2.5185    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    1.0416   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739    1.7128   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556    3.2369   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    1.6054   -2.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981    0.9213   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    2.6450   -2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    2.1803   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913    2.6532    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    4.1600    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    3.4436    2.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    4.4772    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -0.3526    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -0.9066   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -1.3737    1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840    2.6523    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289    2.7894    2.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2311    1.8129    3.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1665    1.0046    4.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5043   -1.8447    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2073   -0.1080    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6693   -0.6030    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741    1.8851   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053    0.8028   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6680    3.3778    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    5.3140   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235    4.7099    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077    4.1208   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4749    4.4514   -2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    3.2047   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1378    2.7371   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841   -3.2106    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -2.6771    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -1.2774   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632   -2.9443   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347   -1.9391   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -1.5332   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -3.2351   -2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052   -4.7549    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -5.3688    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -5.2917    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189   -2.7704   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659   -4.8249   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -3.4331   -2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -4.7575   -3.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -3.1438   -3.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -7.2328   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298   -6.8227   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328   -6.7617   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567   -1.8983    2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657   -3.9168    2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331   -4.1720    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627   -4.4773    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368   -2.0006    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -3.5058   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432   -2.3606   -3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361   -3.7909   -2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387   -2.8944   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874    1.3932    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5423   -0.8345    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1427    0.1304    3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0490    0.9357    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2421    0.9023   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8827    0.4837   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958    4.2915   -2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482    2.5626   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9691    3.2542   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
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 12 13  1  0
 12 14  1  0
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 17 18  1  0
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 22 23  1  0
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 18 34  1  0
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M  END
Download

PDB for NP0005340 (YM-254892)

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      -4.399   5.361  -0.790  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.340   4.048  -0.380  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.174   3.719   0.384  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.053   4.485   1.449  0.00  0.00           O+0
HETATM    5  N   UNK     0      -2.128   2.801   0.294  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.520   2.159  -0.822  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.458   2.219  -2.050  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.192   2.666  -1.219  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.216   3.506  -2.216  0.00  0.00           O+0
HETATM   10  N   UNK     0       1.081   2.383  -0.690  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.108   1.986  -1.694  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.560   2.457   0.648  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.023   3.691   1.384  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.400   1.308   1.528  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.587   1.607   2.789  0.00  0.00           O+0
HETATM   16  N   UNK     0       1.093  -0.026   1.311  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.733  -1.026   0.510  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.227  -1.082   0.646  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.946   0.061   0.353  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.893   0.590   1.240  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.019  -0.065   2.302  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.691   1.793   1.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.707   1.931   2.030  0.00  0.00           N+0
HETATM   24  C   UNK     0       7.586   0.828   2.260  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.508  -0.244   1.609  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.639   0.910   3.290  0.00  0.00           C+0
HETATM   27  S   UNK     0       9.650  -0.606   3.321  0.00  0.00           S+0
HETATM   28  C   UNK     0      10.602  -0.777   1.782  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.255   1.940  -0.371  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.223   1.000  -0.678  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.914   3.308  -0.557  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.941   4.444  -0.357  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.548   3.434  -1.905  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.777  -2.283  -0.145  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.282  -2.286   0.053  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.512  -2.230  -1.598  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.293  -2.374   1.057  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.467  -2.533   2.290  0.00  0.00           O+0
HETATM   39  N   UNK     0       0.723  -3.415   0.287  0.00  0.00           N+0
HETATM   40  C   UNK     0       0.952  -4.752   0.781  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.040  -3.200  -0.895  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.598  -4.383  -1.571  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.249  -3.912  -2.935  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.352  -5.279  -2.003  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.018  -6.615  -1.847  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.091  -2.127  -0.664  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.381  -1.486  -1.708  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.599  -1.938   0.525  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.495  -2.367   1.445  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.680  -3.810   1.701  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.868  -1.769   1.018  0.00  0.00           C+0
HETATM   52  N   UNK     0      -4.276  -2.437  -0.136  0.00  0.00           N+0
HETATM   53  C   UNK     0      -4.563  -1.905  -1.395  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.020  -2.809  -2.520  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.471  -0.708  -1.678  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.740  -0.294   1.019  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.655   0.065   1.630  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.634   0.510   0.463  0.00  0.00           O+0
HETATM   59  C   UNK     0      -5.865   1.063   0.754  0.00  0.00           C+0
HETATM   60  C   UNK     0      -6.875  -0.052   0.629  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.284   0.270   0.883  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.755   0.291   2.176  0.00  0.00           C+0
HETATM   63  C   UNK     0     -10.102   0.528   2.456  0.00  0.00           C+0
HETATM   64  C   UNK     0     -10.995   0.748   1.427  0.00  0.00           C+0
HETATM   65  C   UNK     0     -10.508   0.723   0.141  0.00  0.00           C+0
HETATM   66  C   UNK     0      -9.185   0.490  -0.130  0.00  0.00           C+0
HETATM   67  C   UNK     0      -6.202   2.281  -0.010  0.00  0.00           C+0
HETATM   68  O   UNK     0      -7.502   2.475   0.072  0.00  0.00           O+0
HETATM   69  N   UNK     0      -5.441   3.194  -0.749  0.00  0.00           N+0
HETATM   70  C   UNK     0      -5.866   3.339  -2.165  0.00  0.00           C+0
HETATM   71  H   UNK     0      -5.236   5.726  -1.375  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.626   6.049  -0.530  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.683   2.519   1.243  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.517   1.042  -0.636  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.374   1.713  -1.780  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.556   3.237  -2.423  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.966   1.605  -2.825  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.998   0.921  -1.915  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.962   2.645  -2.581  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.116   2.180  -1.329  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.691   2.653   0.658  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.273   4.160   0.689  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.634   3.444   2.374  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.793   4.477   1.512  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.204  -0.353   1.854  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.391  -0.907  -0.523  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.454  -1.374   1.687  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.984   2.652   1.193  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.829   2.789   2.608  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.231   1.813   3.111  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.166   1.005   4.279  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.504  -1.845   1.448  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.207  -0.108   0.990  0.00  0.00           H+0
HETATM   94  H   UNK     0      11.669  -0.603   1.992  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.474   1.885  -1.147  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.205   0.803  -1.665  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.668   3.378   0.269  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.284   5.314  -0.917  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.923   4.710   0.725  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.908   4.121  -0.657  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.475   4.451  -2.323  0.00  0.00           H+0
HETATM  102  H   UNK     0       8.649   3.205  -1.853  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.138   2.737  -2.653  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.384  -3.211   0.290  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.567  -2.677   1.038  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.686  -1.277  -0.161  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.763  -2.944  -0.733  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.435  -1.939  -2.174  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.741  -1.533  -1.924  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.222  -3.235  -2.025  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.505  -4.755   1.769  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.581  -5.369   0.125  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.007  -5.292   0.979  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.719  -2.770  -1.645  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.466  -4.825  -1.073  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.214  -3.433  -2.716  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.405  -4.758  -3.593  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.588  -3.144  -3.371  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.825  -7.233  -2.228  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.230  -6.823  -0.791  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.933  -6.762  -2.483  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.357  -1.898   2.476  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.666  -3.917   2.247  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.933  -4.172   2.469  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.763  -4.477   0.847  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.637  -2.001   1.843  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.386  -3.506  -0.045  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.843  -2.361  -3.499  0.00  0.00           H+0
HETATM  129  H   UNK     0      -4.536  -3.791  -2.490  0.00  0.00           H+0
HETATM  130  H   UNK     0      -6.139  -2.894  -2.395  0.00  0.00           H+0
HETATM  131  H   UNK     0      -5.987   1.393   1.837  0.00  0.00           H+0
HETATM  132  H   UNK     0      -6.821  -0.533  -0.386  0.00  0.00           H+0
HETATM  133  H   UNK     0      -6.542  -0.835   1.369  0.00  0.00           H+0
HETATM  134  H   UNK     0      -8.143   0.130   3.056  0.00  0.00           H+0
HETATM  135  H   UNK     0     -10.491   0.547   3.460  0.00  0.00           H+0
HETATM  136  H   UNK     0     -12.049   0.936   1.625  0.00  0.00           H+0
HETATM  137  H   UNK     0     -11.242   0.902  -0.656  0.00  0.00           H+0
HETATM  138  H   UNK     0      -8.883   0.484  -1.179  0.00  0.00           H+0
HETATM  139  H   UNK     0      -5.596   4.292  -2.607  0.00  0.00           H+0
HETATM  140  H   UNK     0      -5.348   2.563  -2.743  0.00  0.00           H+0
HETATM  141  H   UNK     0      -6.969   3.254  -2.270  0.00  0.00           H+0
CONECT    1    2   71   72                                                  
CONECT    2    1    3   69                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   73                                                  
CONECT    6    5    7    8   74                                             
CONECT    7    6   75   76   77                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   78   79   80                                             
CONECT   12   10   13   14   81                                             
CONECT   13   12   82   83   84                                             
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   85                                                  
CONECT   17   16   18   37   86                                             
CONECT   18   17   19   34   87                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   29   88                                             
CONECT   23   22   24   89                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   90   91                                             
CONECT   27   26   28                                                       
CONECT   28   27   92   93   94                                             
CONECT   29   22   30   31   95                                             
CONECT   30   29   96                                                       
CONECT   31   29   32   33   97                                             
CONECT   32   31   98   99  100                                             
CONECT   33   31  101  102  103                                             
CONECT   34   18   35   36  104                                             
CONECT   35   34  105  106  107                                             
CONECT   36   34  108  109  110                                             
CONECT   37   17   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39  111  112  113                                             
CONECT   41   39   42   46  114                                             
CONECT   42   41   43   44  115                                             
CONECT   43   42  116  117  118                                             
CONECT   44   42   45                                                       
CONECT   45   44  119  120  121                                             
CONECT   46   41   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51  122                                             
CONECT   50   49  123  124  125                                             
CONECT   51   49   52   56  126                                             
CONECT   52   51   53  127                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53  128  129  130                                             
CONECT   55   53                                                            
CONECT   56   51   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   67  131                                             
CONECT   60   59   61  132  133                                             
CONECT   61   60   62   66                                                  
CONECT   62   61   63  134                                                  
CONECT   63   62   64  135                                                  
CONECT   64   63   65  136                                                  
CONECT   65   64   66  137                                                  
CONECT   66   65   61  138                                                  
CONECT   67   59   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70    2                                                  
CONECT   70   69  139  140  141                                             
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    7                                                            
CONECT   76    7                                                            
CONECT   77    7                                                            
CONECT   78   11                                                            
CONECT   79   11                                                            
CONECT   80   11                                                            
CONECT   81   12                                                            
CONECT   82   13                                                            
CONECT   83   13                                                            
CONECT   84   13                                                            
CONECT   85   16                                                            
CONECT   86   17                                                            
CONECT   87   18                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   26                                                            
CONECT   91   26                                                            
CONECT   92   28                                                            
CONECT   93   28                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   32                                                            
CONECT  100   32                                                            
CONECT  101   33                                                            
CONECT  102   33                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   35                                                            
CONECT  106   35                                                            
CONECT  107   35                                                            
CONECT  108   36                                                            
CONECT  109   36                                                            
CONECT  110   36                                                            
CONECT  111   40                                                            
CONECT  112   40                                                            
CONECT  113   40                                                            
CONECT  114   41                                                            
CONECT  115   42                                                            
CONECT  116   43                                                            
CONECT  117   43                                                            
CONECT  118   43                                                            
CONECT  119   45                                                            
CONECT  120   45                                                            
CONECT  121   45                                                            
CONECT  122   49                                                            
CONECT  123   50                                                            
CONECT  124   50                                                            
CONECT  125   50                                                            
CONECT  126   51                                                            
CONECT  127   52                                                            
CONECT  128   54                                                            
CONECT  129   54                                                            
CONECT  130   54                                                            
CONECT  131   59                                                            
CONECT  132   60                                                            
CONECT  133   60                                                            
CONECT  134   62                                                            
CONECT  135   63                                                            
CONECT  136   64                                                            
CONECT  137   65                                                            
CONECT  138   66                                                            
CONECT  139   70                                                            
CONECT  140   70                                                            
CONECT  141   70                                                            
MASTER        0    0    0    0    0    0    0    0  141    0  284    0
END
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3D PDB for NP0005340 (YM-254892)

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SMILES for NP0005340 (YM-254892)
[H]O[C@@]([H])([C@]([H])(N([H])C(=O)C([H])([H])SC([H])([H])[H])C(=O)O[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0005340 (YM-254892)
InChI=1S/C47H71N7O15S/c1-23(2)38(57)35(50-33(56)22-70-15)46(64)69-39(24(3)4)36-44(62)54(13)37(29(9)66-14)47(65)67-28(8)34(49-30(10)55)45(63)68-32(21-31-19-17-16-18-20-31)43(61)53(12)26(6)40(58)48-25(5)42(60)52(11)27(7)41(59)51-36/h16-20,23-25,27-29,32,34-39,57H,6,21-22H2,1-5,7-15H3,(H,48,58)(H,49,55)(H,50,56)(H,51,59)/t25-,27-,28+,29+,32+,34-,35-,36-,37-,38+,39+/m0/s1
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Synonyms
ValueSource
N-[(2S,3R)-1-[(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-18-Benzyl-8,14-dihydroxy-21-[(1-hydroxyethylidene)amino]-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,11,17,20-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-7,13-dien-6-yl]-2-methylpropoxy]-3-hydroxy-4-methyl-1-oxopentan-2-yl]-2-(methylsulfanyl)ethanimidateGenerator
N-[(2S,3R)-1-[(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-18-Benzyl-8,14-dihydroxy-21-[(1-hydroxyethylidene)amino]-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,11,17,20-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-7,13-dien-6-yl]-2-methylpropoxy]-3-hydroxy-4-methyl-1-oxopentan-2-yl]-2-(methylsulphanyl)ethanimidateGenerator
N-[(2S,3R)-1-[(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-18-Benzyl-8,14-dihydroxy-21-[(1-hydroxyethylidene)amino]-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,11,17,20-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-7,13-dien-6-yl]-2-methylpropoxy]-3-hydroxy-4-methyl-1-oxopentan-2-yl]-2-(methylsulphanyl)ethanimidic acidGenerator
Chemical FormulaC47H71N7O15S
Average Mass1006.1800 Da
Monoisotopic Mass1005.47289 Da
IUPAC Name(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-18-benzyl-21-acetamido-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-6-yl]-2-methylpropyl (2S,3R)-3-hydroxy-4-methyl-2-[2-(methylsulfanyl)acetamido]pentanoate
Traditional Name(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-18-benzyl-21-acetamido-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-6-yl]-2-methylpropyl (2S,3R)-3-hydroxy-4-methyl-2-[2-(methylsulfanyl)acetamido]pentanoate
CAS Registry NumberNot Available
SMILES
CO[C@H](C)[C@@H]1N(C)C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)C(=C)N(C)C(=O)[C@@H](CC2=CC=CC=C2)OC(=O)[C@@H](NC(C)=O)[C@@H](C)OC1=O)[C@H](OC(=O)[C@@H](NC(=O)CSC)[C@H](O)C(C)C)C(C)C
InChI Identifier
InChI=1S/C47H71N7O15S/c1-23(2)38(57)35(50-33(56)22-70-15)46(64)69-39(24(3)4)36-44(62)54(13)37(29(9)66-14)47(65)67-28(8)34(49-30(10)55)45(63)68-32(21-31-19-17-16-18-20-31)43(61)53(12)26(6)40(58)48-25(5)42(60)52(11)27(7)41(59)51-36/h16-20,23-25,27-29,32,34-39,57H,6,21-22H2,1-5,7-15H3,(H,48,58)(H,49,55)(H,50,56)(H,51,59)/t25-,27-,28+,29+,32+,34-,35-,36-,37-,38+,39+/m0/s1
InChI KeyORHDNZASJAMTPD-JXBUMTBVSA-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, 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 NMR1H NMR Spectrum (1D, 600 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, 151 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
ChromobacteriumNPAtlas
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
logP2.38ALOGPS
logP0.11ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)11.35ChemAxon
pKa (Strongest Basic)-0.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area285.69 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity253.53 m³·mol⁻¹ChemAxon
Polarizability104.43 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA008175  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8504105  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10328644  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Taniguchi M, Suzumura K, Nagai K, Kawasaki T, Takasaki J, Sekiguchi M, Moritani Y, Saito T, Hayashi K, Fujita S, Tsukamoto S, Suzuki K: YM-254890 analogues, novel cyclic depsipeptides with Galpha(q/11) inhibitory activity from Chromobacterium sp. QS3666. Bioorg Med Chem. 2004 Jun 15;12(12):3125-33. doi: 10.1016/j.bmc.2004.04.006. [PubMed:15158780  ]